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LongText Report for: 2WG1-pdb

Name Class
2WG1-pdb
HEADER    HYDROLASE                               15-APR-09   2WG1              
TITLE     TERNARY COMPLEX OF THE AGED CONJUGATE OF TORPEDO                      
TITLE    2 CALIFORNICA ACEYLCHOLINESTERASE WITH SOMAN AND 2-PAM                 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ACETYLCHOLINESTERASE;                                      
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: RESIDUES 22-558;                                           
COMPND   5 SYNONYM: ACHE;                                                       
COMPND   6 EC: 3.1.1.7                                                          
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: TORPEDO CALIFORNICA;                            
SOURCE   3 ORGANISM_COMMON: PACIFIC ELECTRIC RAY;                               
SOURCE   4 ORGANISM_TAXID: 7787;                                                
SOURCE   5 VARIANT: G2 FORM;                                                    
SOURCE   6 ORGAN: ELECTRIC ORGAN;                                               
SOURCE   7 TISSUE: ELECTROPLAQUE                                                
KEYWDS    CELL MEMBRANE, DISULFIDE BOND, SERINE ESTERASE, 2-PAM,                
KEYWDS   2 OXIME, SOMAN, AGING, SYNAPSE, MEMBRANE, NEUROTRANSMITTER             
KEYWDS   3 DEGRADATION, ALPHA/BETA HYDROLASE, ALTERNATIVE SPLICING,             
KEYWDS   4 REACTIVATOR, GLYCOPROTEIN, CELL JUNCTION, NEUROTRANSMITTER           
KEYWDS   5 CLEAVAGE, CONFORMATIONAL FLEXIBILITY, HYDROLASE,                     
KEYWDS   6 GPI-ANCHOR, GPI- ANCHOR, LIPOPROTEIN, ORGANOPHOSPHATE,               
KEYWDS   7 SYNAPSE MEMBRANE, ALZHEIMER DISEASE                                  
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    B.SANSON,F.NACHON,J.P.COLLETIER,M.T.FROMENT,L.TOKER,                  
AUTHOR   2 H.M.GREENBLATT,J.L.SUSSMAN,Y.ASHANI,P.MASSON,I.SILMAN,               
AUTHOR   3 M.WEIK                                                               
REVDAT   1   11-AUG-09 2WG1    0                                                
JRNL        AUTH   B.SANSON,F.NACHON,J.P.COLLETIER,M.T.FROMENT,                 
JRNL        AUTH 2 L.TOKER,H.M.GREENBLATT,J.L.SUSSMAN,Y.ASHANI,                 
JRNL        AUTH 3 P.MASSON,I.SILMAN,M.WEIK                                     
JRNL        TITL   CRYSTALLOGRAPHIC SNAPSHOTS OF NONAGED AND AGED               
JRNL        TITL 2 CONJUGATES OF SOMAN WITH ACETYLCHOLINESTERASE, AND           
JRNL        TITL 3 OF A TERNARY COMPLEX OF THE AGED CONJUGATE WITH              
JRNL        TITL 4 PRALIDOXIME (DAGGER).                                        
JRNL        REF    J.MED.CHEM.                                2009              
JRNL        REFN                   ESSN 1520-4804                               
JRNL        PMID   19642642                                                     
JRNL        DOI    10.1021/JM900433T                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.20 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.5.0072                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 20.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NONE                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.64                          
REMARK   3   NUMBER OF REFLECTIONS             : 48171                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.16800                         
REMARK   3   R VALUE            (WORKING SET) : 0.16581                         
REMARK   3   FREE R VALUE                     : 0.21180                         
REMARK   3   FREE R VALUE TEST SET SIZE   (%) :  4.9                            
REMARK   3   FREE R VALUE TEST SET COUNT      : 2486                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.200                        
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.256                        
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 3470                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 99.40                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.257                        
REMARK   3   BIN FREE R VALUE SET COUNT          : 171                          
REMARK   3   BIN FREE R VALUE                    : 0.283                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 4449                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 217                                     
REMARK   3   SOLVENT ATOMS            : 555                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 34.7                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 31.192                         
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 1.98                                                 
REMARK   3    B22 (A**2) : 1.98                                                 
REMARK   3    B33 (A**2) : -2.97                                                
REMARK   3    B12 (A**2) : 0.99                                                 
REMARK   3    B13 (A**2) : 0.00                                                 
REMARK   3    B23 (A**2) : 0.00                                                 
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.162         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.156         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.103         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 4.063         
REMARK   3                                                                      
REMARK   3  CORRELATION COEFFICIENTS.                                           
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.961                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.932                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  4817 ; 0.013 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  6534 ; 1.390 ; 1.995       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   594 ; 6.201 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   232 ;32.753 ;24.009       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   782 ;15.304 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    30 ;18.036 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   674 ; 0.093 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  3669 ; 0.006 ; 0.021       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  2755 ; 0.696 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  4491 ; 1.307 ; 2.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  2062 ; 1.987 ; 3.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  2013 ; 3.106 ; 4.500       
REMARK   3                                                                      
REMARK   3  ANISOTROPIC THERMAL FACTOR RESTRAINTS.   COUNT   RMS    WEIGHT      
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.40                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE          
REMARK   3   RIDING POSITIONS.                                                  
REMARK   4                                                                      
REMARK   4 2WG1 COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 15-APR-09.                  
REMARK 100 THE PDBE ID CODE IS EBI-39477.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 06-APR-07                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.8                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF                               
REMARK 200  BEAMLINE                       : ID14-2                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.933                              
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 50657                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.20                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 45.70                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.0                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.5                               
REMARK 200  DATA REDUNDANCY                : 5.5                                
REMARK 200  R MERGE                    (I) : 0.08                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 16.10                              
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.20                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.30                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.4                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 5.6                                
REMARK 200  R MERGE FOR SHELL          (I) : 0.50                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : 3.30                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: OTHER                        
REMARK 200 SOFTWARE USED: REFMAC5                                               
REMARK 200 STARTING MODEL: PDB ENTRY 1EA5                                       
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 68                                        
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.8                      
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: ACHE WAS CRYSTALLIZED IN 34%             
REMARK 280  PEG200, 150 MM MES, PH 6, 4 DEG. C. THE CRYSTAL WAS SOAKED          
REMARK 280  FOR 2 HOURS IN 1.3 MM SOMAN, AT PH 6, 4 DEG C. THEN FOR 22          
REMARK 280  HOURS IN 10 MM 2-PAM, AT PH 6, 4 DEG C.. THEN FLASH-COOLED          
REMARK 280  IN LN2.                                                             
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 31 2 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+1/3                                            
REMARK 290       3555   -X+Y,-X,Z+2/3                                           
REMARK 290       4555   Y,X,-Z                                                  
REMARK 290       5555   X-Y,-Y,-Z+2/3                                           
REMARK 290       6555   -X,-X+Y,-Z+1/3                                          
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       45.72333            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       91.44667            
REMARK 290   SMTRY1   4 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   5  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       91.44667            
REMARK 290   SMTRY1   6 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       45.72333            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY.  THE REMARK MAY ALSO PROVIDE INFORMATION ON              
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 GENERATING THE BIOMOLECULE                                           
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PQS                                                   
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     ASP A     1                                                      
REMARK 465     ASP A     2                                                      
REMARK 465     HIS A     3                                                      
REMARK 465     ALA A   536                                                      
REMARK 465     CYS A   537                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    HOH A  1110  -  O    HOH A  1275              2.17            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    SER A 108       69.54   -156.52                                   
REMARK 500    ASN A 167        9.01     58.56                                   
REMARK 500    SER A 200     -122.46     61.04                                   
REMARK 500    THR A 317     -162.53   -160.17                                   
REMARK 500    ASP A 326       67.59   -118.69                                   
REMARK 500    ASP A 380       47.63   -154.26                                   
REMARK 500    VAL A 400      -61.49   -125.56                                   
REMARK 500    HIS A 440      128.49    -36.97                                   
REMARK 500    ASN A 457       40.15     70.19                                   
REMARK 500    ASN A 506     -168.45   -167.21                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG A2536                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG A2537                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE FUC A2538                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE VXA A2539                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE FP1 A2540                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MES A2541                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MES A2542                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MES A2543                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC9                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MES A2544                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PG4 A2545                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PG4 A2546                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PG4 A2547                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PG4 A2548                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PGE A2549                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PGE A2550                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PGE A2551                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PEG A2552                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC9                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PEG A2553                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: CC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PEG A2554                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: CC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PEG A2555                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: CC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PEG A2556                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1ZGB   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF TORPEDO                                        
REMARK 900  CALIFORNICAACETYLCHOLINESTERASE IN COMPLEX WITH                     
REMARK 900  AN (R)-TACRINE(10)-HUPYRIDONE INHIBITOR.                            
REMARK 900 RELATED ID: 1QTI   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE                                                
REMARK 900 RELATED ID: 1AMN   RELATED DB: PDB                                   
REMARK 900  TRANSITION STATE ANALOG: ACETYLCHOLINESTERASE                       
REMARK 900  COMPLEXED WITH M-(N,N,N-TRIMETHYLAMMONIO)                           
REMARK 900  TRIFLUOROACETOPHENONE                                               
REMARK 900 RELATED ID: 1E66   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF ACETYLCHOLINESTERASE COMPLEXED WITH                    
REMARK 900   (-)-HUPRINE X AT 2.1A RESOLUTION                                   
REMARK 900 RELATED ID: 2VQ6   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE COMPLEXED                  
REMARK 900   WITH 2-PAM                                                         
REMARK 900 RELATED ID: 2ACK   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH EDROPHONIUM,                    
REMARK 900  MONOCHROMATIC DATA                                                  
REMARK 900 RELATED ID: 2J3D   RELATED DB: PDB                                   
REMARK 900  NATIVE MONOCLINIC FORM OF TORPEDO                                   
REMARK 900  ACETYLCHOLINESTERASE                                                
REMARK 900 RELATED ID: 1QII   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT                          
REMARK 900  NINE TIME POINTS (POINT F) CAUSED BY                                
REMARK 900  INTENSE SYNCHROTRON RADIATION TO TORPEDO                            
REMARK 900  CALIFORNICA ACETYLCHOLINESTERASE                                    
REMARK 900 RELATED ID: 2CKM   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE COMPLEXED                  
REMARK 900   WITH ALKYLENE-LINKED BIS-TACRINE DIMER (7                          
REMARK 900   CARBON LINKER)                                                     
REMARK 900 RELATED ID: 1DX6   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF ACETYLCHOLINESTERASE COMPLEXED WITH                    
REMARK 900   (-)-GALANTHAMINE AT 2.3A RESOLUTION                                
REMARK 900 RELATED ID: 1QIJ   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT                          
REMARK 900  NINE TIME POINTS (POINT G) CAUSED BY                                
REMARK 900  INTENSE SYNCHROTRON RADIATION TO TORPEDO                            
REMARK 900  CALIFORNICA ACETYLCHOLINESTERASE                                    
REMARK 900 RELATED ID: 1QIE   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT                          
REMARK 900  NINE TIME POINTS (POINT B) CAUSED BY                                
REMARK 900  INTENSE SYNCHROTRON RADIATION TO TORPEDO                            
REMARK 900  CALIFORNICA ACETYLCHOLINESTERASE                                    
REMARK 900 RELATED ID: 1ACL   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH DECAMETHONIUM                   
REMARK 900 RELATED ID: 1W4L   RELATED DB: PDB                                   
REMARK 900  COMPLEX OF TCACHE WITH BIS-ACTING                                   
REMARK 900  GALANTHAMINE DERIVATIVE                                             
REMARK 900 RELATED ID: 1ODC   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF ACETYLCHOLINESTERASE (E.C. 3.1                         
REMARK 900  .1.7) COMPLEXED WITH N-4'-QUINOLYL-N'-9                             
REMARK 900  "-(1",2",3",4"-TETRAHYDROACRIDINYL)-1,8-                            
REMARK 900  DIAMINOOCTANE AT 2.2A RESOLUTION                                    
REMARK 900 RELATED ID: 2CMF   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE COMPLEXED                  
REMARK 900   WITH ALKYLENE-LINKED BIS-TACRINE DIMER (5                          
REMARK 900   CARBON LINKER)                                                     
REMARK 900 RELATED ID: 2WG0   RELATED DB: PDB                                   
REMARK 900  AGED CONJUGATE OF TORPEDO CALIFORNICA                               
REMARK 900  ACETYLCHOLINESTERASE WITH SOMAN (OBTAINED BY                        
REMARK 900  IN CRYSTALLO AGING)                                                 
REMARK 900 RELATED ID: 1GQS   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE (E.C. 3.1.1.7)                                 
REMARK 900  COMPLEXED WITH NAP                                                  
REMARK 900 RELATED ID: 2J3Q   RELATED DB: PDB                                   
REMARK 900  TORPEDO ACETYLCHOLINESTERASE COMPLEXED WITH                         
REMARK 900  FLUOROPHORE THIOFLAVIN T                                            
REMARK 900 RELATED ID: 1E3Q   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE COMPLEXED                  
REMARK 900   WITH BW284C51                                                      
REMARK 900 RELATED ID: 2J4F   RELATED DB: PDB                                   
REMARK 900  TORPEDO ACETYLCHOLINESTERASE - HG HEAVY-ATOM                        
REMARK 900  DERIVATIVE                                                          
REMARK 900 RELATED ID: 1QIK   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT                          
REMARK 900  NINE TIME POINTS (POINT H) CAUSED BY                                
REMARK 900  INTENSE SYNCHROTRON RADIATION TO TORPEDO                            
REMARK 900  CALIFORNICA ACETYLCHOLINESTERASE                                    
REMARK 900 RELATED ID: 2DFP   RELATED DB: PDB                                   
REMARK 900  X-RAY STRUCTURE OF AGED DI-ISOPROPYL-                               
REMARK 900  PHOSPHORO-FLUORIDATE (DFP) BOUND TO                                 
REMARK 900  ACETYLCHOLINESTERASE                                                
REMARK 900 RELATED ID: 2C5F   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN                         
REMARK 900  COMPLEX WITH A NON HYDROLYSABLE SUBSTRATE                           
REMARK 900  ANALOGUE, 4-OXO-N,N,N-TRIMETHYLAMMONIUM                             
REMARK 900 RELATED ID: 1EA5   RELATED DB: PDB                                   
REMARK 900  NATIVE ACETYLCHOLINESTERASE (E.C. 3.1.1.7                           
REMARK 900  ) FROM TORPEDO CALIFORNICA AT 1.8A                                  
REMARK 900  RESOLUTION                                                          
REMARK 900 RELATED ID: 1EEA   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE                                                
REMARK 900 RELATED ID: 1QIF   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT                          
REMARK 900  NINE TIME POINTS (POINT C) CAUSED BY                                
REMARK 900  INTENSE SYNCHROTRON RADIATION TO TORPEDO                            
REMARK 900  CALIFORNICA ACETYLCHOLINESTERASE                                    
REMARK 900 RELATED ID: 2VJC   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN                         
REMARK 900  COMPLEX WITH A NON HYDROLYSABLE SUBSTRATE                           
REMARK 900  ANALOGUE, 4-OXO-N,N,N-                                              
REMARK 900  TRIMETHYLPENTANAMINIUM - ORTHORHOMBIC SPACE GROUP                   
REMARK 900   - DATASET A AT 150K                                                
REMARK 900 RELATED ID: 2VJB   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN                         
REMARK 900  COMPLEX WITH A NON HYDROLYSABLE SUBSTRATE                           
REMARK 900  ANALOGUE, 4-OXO-N,N,N-                                              
REMARK 900  TRIMETHYLPENTANAMINIUM - ORTHORHOMBIC SPACE GROUP                   
REMARK 900   - DATASET D AT 100K                                                
REMARK 900 RELATED ID: 1QIG   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT                          
REMARK 900  NINE TIME POINTS (POINT D) CAUSED BY                                
REMARK 900  INTENSE SYNCHROTRON RADIATION TO TORPEDO                            
REMARK 900  CALIFORNICA ACETYLCHOLINESTERASE                                    
REMARK 900 RELATED ID: 1ZGC   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF TORPEDO                                        
REMARK 900  CALIFORNICAACETYLCHOLINESTERASE IN COMPLEX WITH                     
REMARK 900  AN (RS)-TACRINE(10)-HUPYRIDONE INHIBITOR.                           
REMARK 900 RELATED ID: 1QID   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT                          
REMARK 900  NINE TIME POINTS (POINT A) CAUSED BY                                
REMARK 900  INTENSE SYNCHROTRON RADIATION TO TORPEDO                            
REMARK 900  CALIFORNICA ACETYLCHOLINESTERASE                                    
REMARK 900 RELATED ID: 2WFZ   RELATED DB: PDB                                   
REMARK 900  NON-AGED CONJUGATE OF TORPEDO CALIFORNICA                           
REMARK 900  ACETYLCHOLINESTERASE WITH SOMAN                                     
REMARK 900 RELATED ID: 2VJD   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN                         
REMARK 900  COMPLEX WITH A NON HYDROLYSABLE SUBSTRATE                           
REMARK 900  ANALOGUE, 4-OXO-N,N,N-                                              
REMARK 900  TRIMETHYLPENTANAMINIUM - ORTHORHOMBIC SPACE GROUP                   
REMARK 900   - DATASET C AT 150K                                                
REMARK 900 RELATED ID: 1JJB   RELATED DB: PDB                                   
REMARK 900  A NEUTRAL MOLECULE IN CATION-BINDING SITE:                          
REMARK 900  SPECIFIC BINDINGOF PEG-SH TO                                        
REMARK 900  ACETYLCHOLINESTERASE FROM TORPEDO CALIFORNICA                       
REMARK 900 RELATED ID: 1UT6   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF ACETYLCHOLINESTERASE (E.C. 3.1                         
REMARK 900  .1.7) COMPLEXED WITH N-9-(1',2',3',4                                
REMARK 900  '-TETRAHYDROACRIDINYL)-1,8- DIAMINOOCTANE AT                        
REMARK 900  2.4 ANGSTROMS RESOLUTION.                                           
REMARK 900 RELATED ID: 2VT6   RELATED DB: PDB                                   
REMARK 900  NATIVE TORPEDO CALIFORNICA ACETYLCHOLINESTERASE                     
REMARK 900  COLLECTED WITH A CUMULATED DOSE OF 9400000                          
REMARK 900  GY                                                                  
REMARK 900 RELATED ID: 2W9I   RELATED DB: PDB                                   
REMARK 900  ACHE IN COMPLEX WITH METHYLENE BLUE                                 
REMARK 900 RELATED ID: 2WG2   RELATED DB: PDB                                   
REMARK 900  NON-AGED CONJUGATE OF TORPEDO CALIFORNICA                           
REMARK 900  ACETYLCHOLINESTERASE WITH SOMAN (ALTERNATIVE                        
REMARK 900  REFINEMENT)                                                         
REMARK 900 RELATED ID: 2VT7   RELATED DB: PDB                                   
REMARK 900  NATIVE TORPEDO CALIFORNICA ACETYLCHOLINESTERASE                     
REMARK 900  COLLECTED WITH A CUMULATED DOSE OF 800000                           
REMARK 900  GY                                                                  
REMARK 900 RELATED ID: 2CEK   RELATED DB: PDB                                   
REMARK 900  CONFORMATIONAL FLEXIBILITY IN THE PERIPHERAL                        
REMARK 900  SITE OF TORPEDO CALIFORNICA ACETYLCHOLINESTERASE                    
REMARK 900   REVEALED BY THE COMPLEX STRUCTURE WITH A                           
REMARK 900  BIFUNCTIONAL INHIBITOR                                              
REMARK 900 RELATED ID: 1QIM   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT                          
REMARK 900  NINE TIME POINTS (POINT I) CAUSED BY                                
REMARK 900  INTENSE SYNCHROTRON RADIATION TO TORPEDO                            
REMARK 900  CALIFORNICA ACETYLCHOLINESTERASE                                    
REMARK 900 RELATED ID: 1GPK   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF ACETYLCHOLINESTERASE COMPLEXE WITH                     
REMARK 900   (+)-HUPERZINE A AT 2.1A RESOLUTION                                 
REMARK 900 RELATED ID: 1JGA   RELATED DB: PDB                                   
REMARK 900  THEORETICAL MODEL OF THE DIISOPROPYLPHOSPHORYL-                     
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH 1,7-                            
REMARK 900  HEPTYLENE-BIS-N,N'-SYN-2-PYRIDINIUMALDOXIME                         
REMARK 900 RELATED ID: 3ACE   RELATED DB: PDB                                   
REMARK 900  THEORETICAL MODEL OF (R)-E2020 BOUND                                
REMARK 900  ACETYLCHOLINESTERASE COMPLEX, 3 STRUCTURES                          
REMARK 900 RELATED ID: 1OCE   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH MF268                           
REMARK 900 RELATED ID: 1W6R   RELATED DB: PDB                                   
REMARK 900  COMPLEX OF TCACHE WITH GALANTHAMINE DERIVATIVE                      
REMARK 900 RELATED ID: 1SOM   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE INHIBITED                  
REMARK 900   BY NERVE AGENT GD (SOMAN).                                         
REMARK 900 RELATED ID: 1VXO   RELATED DB: PDB                                   
REMARK 900  METHYLPHOSPHONYLATED ACETYLCHOLINESTERASE (AGED)                    
REMARK 900  OBTAINED BY REACTION WITH O-ETHYL-S-[2-[                            
REMARK 900  BIS(1-METHYLETHYL) AMINO]ETHYL]                                     
REMARK 900  METHYLPHOSPHONOTHIOATE (VX)                                         
REMARK 900 RELATED ID: 2VJA   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN                         
REMARK 900  COMPLEX WITH A NON HYDROLYSABLE SUBSTRATE                           
REMARK 900  ANALOGUE, 4-OXO-N,N,N-                                              
REMARK 900  TRIMETHYLPENTANAMINIUM - ORTHORHOMBIC SPACE GROUP                   
REMARK 900   - DATASET A AT 100K                                                
REMARK 900 RELATED ID: 2W6C   RELATED DB: PDB                                   
REMARK 900  ACHE IN COMPLEX WITH A BIS-(-)-NOR-                                 
REMARK 900  MEPTAZINOL DERIVATIVE                                               
REMARK 900 RELATED ID: 1CFJ   RELATED DB: PDB                                   
REMARK 900  METHYLPHOSPHONYLATED ACETYLCHOLINESTERASE (AGED)                    
REMARK 900  OBTAINED BY REACTION WITH O-                                        
REMARK 900  ISOPROPYLMETHYLPHOSPHONOFLUORIDATE (GB, SARIN)                      
REMARK 900 RELATED ID: 2V96   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF THE UNPHOTOLYSED COMPLEX OF                            
REMARK 900  TCACHE WITH 1-(2-NITROPHENYL)-2,2,2-                                
REMARK 900  TRIFLUOROETHYL-ARSENOCHOLINE AT 100K                                
REMARK 900 RELATED ID: 1AX9   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH EDROPHONIUM,                    
REMARK 900  LAUE DATA                                                           
REMARK 900 RELATED ID: 1U65   RELATED DB: PDB                                   
REMARK 900  ACHE W. CPT-11                                                      
REMARK 900 RELATED ID: 1W76   RELATED DB: PDB                                   
REMARK 900  ORTHORHOMBIC FORM OF TORPEDO CALIFORNICA                            
REMARK 900  ACETYLCHOLINESTERASE (ACHE) COMPLEXED WITH BIS-                     
REMARK 900  ACTING GALANTHAMINE DERIVATIVE                                      
REMARK 900 RELATED ID: 1H22   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF ACETYLCHOLINESTERASE (E.C. 3.1                         
REMARK 900  .1.7) COMPLEXED WITH (S,S)-(-)-BIS(10)-                             
REMARK 900  HUPERZINE A-LIKE INHIBITOR AT 2.15A                                 
REMARK 900  RESOLUTION                                                          
REMARK 900 RELATED ID: 1EVE   RELATED DB: PDB                                   
REMARK 900  THREE DIMENSIONAL STRUCTURE OF THE ANTI-                            
REMARK 900  ALZHEIMER DRUG, E2020 (ARICEPT), COMPLEXED                          
REMARK 900  WITH ITS TARGET ACETYLCHOLINESTERASE                                
REMARK 900 RELATED ID: 2C4H   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN                         
REMARK 900  COMPLEX WITH 500MM ACETYLTHIOCHOLINE                                
REMARK 900 RELATED ID: 1GQR   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE (E.C. 3.1.1.7)                                 
REMARK 900  COMPLEXED WITH RIVASTIGMINE                                         
REMARK 900 RELATED ID: 2ACE   RELATED DB: PDB                                   
REMARK 900  NATIVE ACETYLCHOLINESTERASE FROM TORPEDO                            
REMARK 900  CALIFORNICA                                                         
REMARK 900 RELATED ID: 2VA9   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF NATIVE TCACHE AFTER A 9                                
REMARK 900  SECONDS ANNEALING TO ROOM TEMPERATURE DURING                        
REMARK 900  THE FIRST 5 SECONDS OF WHICH LASER                                  
REMARK 900  IRRADIATION AT 266NM TOOK PLACE                                     
REMARK 900 RELATED ID: 1VXR   RELATED DB: PDB                                   
REMARK 900  O-ETHYLMETHYLPHOSPHONYLATED ACETYLCHOLINESTERASE                    
REMARK 900  OBTAINED BY REACTION WITH O-ETHYL-S-[2-[                            
REMARK 900  BIS(1-METHYLETHYL) AMINO]ETHYL]                                     
REMARK 900  METHYLPHOSPHONOTHIOATE (VX)                                         
REMARK 900 RELATED ID: 4ACE   RELATED DB: PDB                                   
REMARK 900  THEORETICAL MODEL OF (S)-E2020 BOUND                                
REMARK 900  ACETYLCHOLINESTERASE COMPLEX, 3 STRUCTURES                          
REMARK 900 RELATED ID: 2C58   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN                         
REMARK 900  COMPLEX WITH 20MM ACETYLTHIOCHOLINE                                 
REMARK 900 RELATED ID: 1HBJ   RELATED DB: PDB                                   
REMARK 900  X-RAY CRYSTAL STRUCTURE OF COMPLEX BETWEEN                          
REMARK 900  TORPEDO CALIFORNICA ACHE AND A REVERSIBLE                           
REMARK 900  INHIBITOR, 4-AMINO-5-FLUORO-2-METHYL-3-(                            
REMARK 900  3-TRIFLUOROACETYLBENZYLTHIOMETHYL)QUINOLINE                         
REMARK 900 RELATED ID: 1VOT   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH HUPERZINE A                     
REMARK 900 RELATED ID: 1W75   RELATED DB: PDB                                   
REMARK 900  NATIVE ORTHORHOMBIC FORM OF TORPEDO                                 
REMARK 900  CALIFORNICA ACETYLCHOLINESTERASE (ACHE)                             
REMARK 900 RELATED ID: 2C5G   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN                         
REMARK 900  COMPLEX WITH 20MM THIOCHOLINE                                       
REMARK 900 RELATED ID: 2V98   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF THE COMPLEX OF TCACHE WITH 1                           
REMARK 900  -(2-NITROPHENYL)-2,2,2-TRIFLUOROETHYL-                              
REMARK 900  ARSENOCHOLINE AFTER A 9 SECONDS ANNEALING TO                        
REMARK 900   ROOM TEMPERATURE, DURING HTE FIRST 5                               
REMARK 900  SECONDS OF WHICH LASER IRRADIATION AT 266NM                         
REMARK 900   TOOK PLACE                                                         
REMARK 900 RELATED ID: 1JGB   RELATED DB: PDB                                   
REMARK 900  THEORETICAL MODEL OF THE DIISOPROPYLPHOSPHORYL-                     
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH 1,3-                            
REMARK 900  PROPYLENE-BIS-N,N'-SYN-4-PYRIDINIUMALDOXIME                         
REMARK 900 RELATED ID: 1GPN   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF ACETYLCHOLINESTERASE COMPLEXED WITH                    
REMARK 900   HUPERZINE B AT 2.35A RESOLUTION                                    
REMARK 900 RELATED ID: 1QIH   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT                          
REMARK 900  NINE TIME POINTS (POINT E) CAUSED BY                                
REMARK 900  INTENSE SYNCHROTRON RADIATION TO TORPEDO                            
REMARK 900  CALIFORNICA ACETYLCHOLINESTERASE                                    
REMARK 900 RELATED ID: 1H23   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF ACETYLCHOLINESTERASE (E.C. 3.1                         
REMARK 900  .1.7) COMPLEXED WITH (S,S)-(-)-BIS(12)-                             
REMARK 900  HUPERZINE A-LIKE INHIBITOR AT 2.15A                                 
REMARK 900  RESOLUTION                                                          
REMARK 900 RELATED ID: 1ACJ   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH TACRINE                         
REMARK 900 RELATED ID: 1FSS   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH FASCICULIN-                     
REMARK 900  II                                                                  
REMARK 900 RELATED ID: 2V97   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF THE UNPHOTOLYSED COMPLEX OF                            
REMARK 900  TCACHE WITH 1-(2-NITROPHENYL)-2,2,2-                                
REMARK 900  TRIFLUOROETHYL-ARSENOCHOLINE AFTER A 9 SECONDS                      
REMARK 900   ANNEALING TO ROOM TEMPERATURE                                      
DBREF  2WG1 A    1   537  UNP    P04058   ACES_TORCA      22    558             
SEQRES   1 A  537  ASP ASP HIS SER GLU LEU LEU VAL ASN THR LYS SER GLY          
SEQRES   2 A  537  LYS VAL MET GLY THR ARG VAL PRO VAL LEU SER SER HIS          
SEQRES   3 A  537  ILE SER ALA PHE LEU GLY ILE PRO PHE ALA GLU PRO PRO          
SEQRES   4 A  537  VAL GLY ASN MET ARG PHE ARG ARG PRO GLU PRO LYS LYS          
SEQRES   5 A  537  PRO TRP SER GLY VAL TRP ASN ALA SER THR TYR PRO ASN          
SEQRES   6 A  537  ASN CYS GLN GLN TYR VAL ASP GLU GLN PHE PRO GLY PHE          
SEQRES   7 A  537  SER GLY SER GLU MET TRP ASN PRO ASN ARG GLU MET SER          
SEQRES   8 A  537  GLU ASP CYS LEU TYR LEU ASN ILE TRP VAL PRO SER PRO          
SEQRES   9 A  537  ARG PRO LYS SER THR THR VAL MET VAL TRP ILE TYR GLY          
SEQRES  10 A  537  GLY GLY PHE TYR SER GLY SER SER THR LEU ASP VAL TYR          
SEQRES  11 A  537  ASN GLY LYS TYR LEU ALA TYR THR GLU GLU VAL VAL LEU          
SEQRES  12 A  537  VAL SER LEU SER TYR ARG VAL GLY ALA PHE GLY PHE LEU          
SEQRES  13 A  537  ALA LEU HIS GLY SER GLN GLU ALA PRO GLY ASN VAL GLY          
SEQRES  14 A  537  LEU LEU ASP GLN ARG MET ALA LEU GLN TRP VAL HIS ASP          
SEQRES  15 A  537  ASN ILE GLN PHE PHE GLY GLY ASP PRO LYS THR VAL THR          
SEQRES  16 A  537  ILE PHE GLY GLU SER ALA GLY GLY ALA SER VAL GLY MET          
SEQRES  17 A  537  HIS ILE LEU SER PRO GLY SER ARG ASP LEU PHE ARG ARG          
SEQRES  18 A  537  ALA ILE LEU GLN SER GLY SER PRO ASN CYS PRO TRP ALA          
SEQRES  19 A  537  SER VAL SER VAL ALA GLU GLY ARG ARG ARG ALA VAL GLU          
SEQRES  20 A  537  LEU GLY ARG ASN LEU ASN CYS ASN LEU ASN SER ASP GLU          
SEQRES  21 A  537  GLU LEU ILE HIS CYS LEU ARG GLU LYS LYS PRO GLN GLU          
SEQRES  22 A  537  LEU ILE ASP VAL GLU TRP ASN VAL LEU PRO PHE ASP SER          
SEQRES  23 A  537  ILE PHE ARG PHE SER PHE VAL PRO VAL ILE ASP GLY GLU          
SEQRES  24 A  537  PHE PHE PRO THR SER LEU GLU SER MET LEU ASN SER GLY          
SEQRES  25 A  537  ASN PHE LYS LYS THR GLN ILE LEU LEU GLY VAL ASN LYS          
SEQRES  26 A  537  ASP GLU GLY SER PHE PHE LEU LEU TYR GLY ALA PRO GLY          
SEQRES  27 A  537  PHE SER LYS ASP SER GLU SER LYS ILE SER ARG GLU ASP          
SEQRES  28 A  537  PHE MET SER GLY VAL LYS LEU SER VAL PRO HIS ALA ASN          
SEQRES  29 A  537  ASP LEU GLY LEU ASP ALA VAL THR LEU GLN TYR THR ASP          
SEQRES  30 A  537  TRP MET ASP ASP ASN ASN GLY ILE LYS ASN ARG ASP GLY          
SEQRES  31 A  537  LEU ASP ASP ILE VAL GLY ASP HIS ASN VAL ILE CYS PRO          
SEQRES  32 A  537  LEU MET HIS PHE VAL ASN LYS TYR THR LYS PHE GLY ASN          
SEQRES  33 A  537  GLY THR TYR LEU TYR PHE PHE ASN HIS ARG ALA SER ASN          
SEQRES  34 A  537  LEU VAL TRP PRO GLU TRP MET GLY VAL ILE HIS GLY TYR          
SEQRES  35 A  537  GLU ILE GLU PHE VAL PHE GLY LEU PRO LEU VAL LYS GLU          
SEQRES  36 A  537  LEU ASN TYR THR ALA GLU GLU GLU ALA LEU SER ARG ARG          
SEQRES  37 A  537  ILE MET HIS TYR TRP ALA THR PHE ALA LYS THR GLY ASN          
SEQRES  38 A  537  PRO ASN GLU PRO HIS SER GLN GLU SER LYS TRP PRO LEU          
SEQRES  39 A  537  PHE THR THR LYS GLU GLN LYS PHE ILE ASP LEU ASN THR          
SEQRES  40 A  537  GLU PRO MET LYS VAL HIS GLN ARG LEU ARG VAL GLN MET          
SEQRES  41 A  537  CYS VAL PHE TRP ASN GLN PHE LEU PRO LYS LEU LEU ASN          
SEQRES  42 A  537  ALA THR ALA CYS                                              
HET    NAG  A2536      14                                                       
HET    NAG  A2537      14                                                       
HET    FUC  A2538      10                                                       
HET     GB  A2539       4                                                       
HET    FP1  A2540      10                                                       
HET    MES  A2541      12                                                       
HET    MES  A2542      12                                                       
HET    MES  A2543      12                                                       
HET    MES  A2544      12                                                       
HET    PG4  A2545      13                                                       
HET    PG4  A2546      13                                                       
HET    PG4  A2547      13                                                       
HET    PG4  A2548      13                                                       
HET    PGE  A2549      10                                                       
HET    PGE  A2550      10                                                       
HET    PGE  A2551      10                                                       
HET    PEG  A2552       7                                                       
HET    PEG  A2553       7                                                       
HET    PEG  A2554       7                                                       
HET    PEG  A2555       7                                                       
HET    PEG  A2556       7                                                       
HETNAM     MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID                             
HETNAM     NAG N-ACETYL-D-GLUCOSAMINE                                           
HETNAM      GB METHYLPHOSPHONIC ACID ESTER GROUP                                
HETNAM     FP1 N-HYDROXY-1-(1-METHYLPYRIDIN-2(1H)-YLIDENE)                      
HETNAM   2 FP1  METHANAMINE                                                     
HETNAM     PG4 TETRAETHYLENE GLYCOL                                             
HETNAM     PGE TRIETHYLENE GLYCOL                                               
HETNAM     FUC ALPHA-L-FUCOSE                                                   
HETNAM     PEG DI(HYDROXYETHYL)ETHER                                            
FORMUL   2  MES    4(C6 H13 N O4 S)                                             
FORMUL   3  NAG    2(C8 H15 N O6)                                               
FORMUL   4   GB    C H5 O3 P                                                    
FORMUL   5  FP1    C7 H10 N2 O                                                  
FORMUL   6  PG4    4(C8 H18 O5)                                                 
FORMUL   7  PGE    3(C6 H14 O4)                                                 
FORMUL   8  FUC    C6 H12 O5                                                    
FORMUL   9  PEG    5(C4 H10 O3)                                                 
FORMUL  10  HOH   *555(H2 O1)                                                   
HELIX    1   1 VAL A   40  ARG A   44  5                                   5    
HELIX    2   2 PHE A   78  MET A   83  1                                   6    
HELIX    3   3 LEU A  127  ASN A  131  5                                   5    
HELIX    4   4 GLY A  132  GLU A  140  1                                   9    
HELIX    5   5 GLY A  151  LEU A  156  1                                   6    
HELIX    6   6 ASN A  167  ILE A  184  1                                  18    
HELIX    7   7 GLN A  185  PHE A  187  5                                   3    
HELIX    8   8 SER A  200  SER A  212  1                                  13    
HELIX    9   9 SER A  215  PHE A  219  5                                   5    
HELIX   10  10 VAL A  238  LEU A  252  1                                  15    
HELIX   11  11 SER A  258  LYS A  269  1                                  12    
HELIX   12  12 LYS A  270  GLU A  278  1                                   9    
HELIX   13  13 TRP A  279  LEU A  282  5                                   4    
HELIX   14  14 SER A  304  GLY A  312  1                                   9    
HELIX   15  15 GLY A  328  ALA A  336  1                                   9    
HELIX   16  16 SER A  348  VAL A  360  1                                  13    
HELIX   17  17 ASN A  364  THR A  376  1                                  13    
HELIX   18  18 ASN A  383  VAL A  400  1                                  18    
HELIX   19  19 VAL A  400  LYS A  413  1                                  14    
HELIX   20  20 PRO A  433  GLY A  437  5                                   5    
HELIX   21  21 GLU A  443  PHE A  448  1                                   6    
HELIX   22  22 GLY A  449  VAL A  453  5                                   5    
HELIX   23  23 VAL A  453  ASN A  457  5                                   5    
HELIX   24  24 THR A  459  GLY A  480  1                                  22    
HELIX   25  25 ARG A  517  GLN A  526  1                                  10    
HELIX   26  26 GLN A  526  THR A  535  1                                  10    
SHEET    1  AA 3 LEU A   7  THR A  10  0                                        
SHEET    2  AA 3 GLY A  13  MET A  16 -1  O  GLY A  13   N  THR A  10           
SHEET    3  AA 3 VAL A  57  ASN A  59  1  O  TRP A  58   N  MET A  16           
SHEET    1  AB11 THR A  18  VAL A  22  0                                        
SHEET    2  AB11 SER A  25  PRO A  34 -1  O  SER A  25   N  VAL A  22           
SHEET    3  AB11 TYR A  96  VAL A 101 -1  O  LEU A  97   N  ILE A  33           
SHEET    4  AB11 VAL A 142  SER A 145 -1  O  LEU A 143   N  TRP A 100           
SHEET    5  AB11 THR A 109  ILE A 115  1  O  THR A 110   N  VAL A 142           
SHEET    6  AB11 GLY A 189  GLU A 199  1  N  ASP A 190   O  THR A 109           
SHEET    7  AB11 ARG A 221  GLN A 225  1  O  ARG A 221   N  ILE A 196           
SHEET    8  AB11 GLN A 318  ASN A 324  1  O  GLN A 318   N  ALA A 222           
SHEET    9  AB11 GLY A 417  PHE A 423  1  O  GLY A 417   N  ILE A 319           
SHEET   10  AB11 LYS A 501  LEU A 505  1  O  ILE A 503   N  PHE A 422           
SHEET   11  AB11 VAL A 512  GLN A 514 -1  O  HIS A 513   N  PHE A 502           
SHEET    1  AC 2 VAL A 236  SER A 237  0                                        
SHEET    2  AC 2 VAL A 295  ILE A 296  1  N  ILE A 296   O  VAL A 236           
SSBOND   1 CYS A   67    CYS A   94                          1555   1555  2.02  
SSBOND   2 CYS A  254    CYS A  265                          1555   1555  2.03  
SSBOND   3 CYS A  402    CYS A  521                          1555   1555  2.04  
LINK         ND2 ASN A  59                 C1  NAG A2537     1555   1555  1.45  
LINK         OG  SER A 200                 P1   GB A2539     1555   1555  1.59  
LINK         ND2 ASN A 416                 C1  NAG A2536     1555   1555  1.44  
LINK         O6  NAG A2537                 C1  FUC A2538     1555   1555  1.33  
CISPEP   1 SER A  103    PRO A  104          0         8.07                     
SITE     1 AC1  7 ASN A 416  HOH A1521  HOH A1522  HOH A1523                    
SITE     2 AC1  7 HOH A1524  HOH A1526  PG4 A2548                               
SITE     1 AC2  6 ASN A  59  SER A  61  HOH A1527  HOH A1528                    
SITE     2 AC2  6 HOH A1529  FUC A2538                                          
SITE     1 AC3  3 HOH A1527  HOH A1530  NAG A2537                               
SITE     1 AC4  7 GLY A 117  GLY A 118  GLY A 119  SER A 200                    
SITE     2 AC4  7 ALA A 201  HIS A 440  HOH A1001                               
SITE     1 AC5  5 TRP A  84  GLY A 118  GLU A 199  HIS A 440                    
SITE     2 AC5  5 HOH A1164                                                     
SITE     1 AC6 11 THR A  10  LYS A  11  PHE A 186  ARG A 243                    
SITE     2 AC6 11 GLU A 247  VAL A 281  LEU A 282  PRO A 283                    
SITE     3 AC6 11 ASP A 285  HOH A1532  PG4 A2547                               
SITE     1 AC7  7 LEU A  23  LYS A 133  TYR A 134  LEU A 452                    
SITE     2 AC7  7 LYS A 454  GLU A 455  HOH A1533                               
SITE     1 AC8  9 MET A 405  HIS A 406  ASN A 409  GLN A 500                    
SITE     2 AC8  9 CYS A 521  ASN A 525  HOH A1534  HOH A1535                    
SITE     3 AC8  9 HOH A1536                                                     
SITE     1 AC9  9 SER A  79  GLY A  80  MET A  83  ASN A 429                    
SITE     2 AC9  9 LEU A 430  VAL A 431  TYR A 442  HOH A1441                    
SITE     3 AC9  9 HOH A1442                                                     
SITE     1 BC1  7 TYR A  70  TYR A 121  TRP A 279  PHE A 330                    
SITE     2 BC1  7 HOH A1161  HOH A1539  HOH A1540                               
SITE     1 BC2  9 SER A   4  LEU A   7  ASN A   9  ARG A 105                    
SITE     2 BC2  9 PRO A 106  LYS A 107  PHE A 186  ASN A 251                    
SITE     3 BC2  9 PG4 A2547                                                     
SITE     1 BC3 10 ASN A   9  ARG A 105  GLU A 247  ARG A 250                    
SITE     2 BC3 10 ASN A 251  ASN A 253  HOH A1541  HOH A1542                    
SITE     3 BC3 10 MES A2541  PG4 A2546                                          
SITE     1 BC4  9 LYS A 413  PHE A 414  GLY A 415  HOH A1221                    
SITE     2 BC4  9 HOH A1417  HOH A1543  HOH A1544  HOH A1545                    
SITE     3 BC4  9 NAG A2536                                                     
SITE     1 BC5  6 LYS A 325  ASP A 326  ASP A 389  GLU A 434                    
SITE     2 BC5  6 TRP A 435  HOH A1345                                          
SITE     1 BC6  3 ILE A 296  HOH A1325  HOH A1329                               
SITE     1 BC7  4 TRP A 100  ASN A 131  LYS A 133  HOH A1184                    
SITE     1 BC8  4 LYS A  11  PRO A  53  TRP A  54  HOH A1549                    
SITE     1 BC9  3 THR A 376  HOH A1550  HOH A1551                               
SITE     1 CC1  4 LEU A   7  LYS A  14  HOH A1552  HOH A1553                    
SITE     1 CC2  8 ARG A 216  GLY A 312  ASN A 313  PHE A 314                    
SITE     2 CC2  8 LYS A 316  ASP A 342  HOH A1355  HOH A1555                    
SITE     1 CC3  3 TRP A  58  ASN A  59  THR A  62                               
CRYST1  111.910  111.910  137.170  90.00  90.00 120.00 P 31 2 1      6          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.008936  0.005159  0.000000        0.00000                         
SCALE2      0.000000  0.010318  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.007290        0.00000                         
TER    4450      THR A 535                                                      
MASTER      682    0   21   26   16    0   41    6 5221    1  226   42          
END                                                                             

Send your questions or comments to :
Mail to: Nicolas Lenfant, Thierry Hotelier, Yves Bourne, Pascale Marchot and Arnaud Chatonnet.
Please cite: Lenfant 2013 Nucleic.Acids.Res. or Marchot Chatonnet 2012 Prot.Pept Lett.
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