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LongText Report for: 3ZV7-pdb

Name Class
3ZV7-pdb
HEADER    HYDROLASE                               24-JUL-11   3ZV7              
TITLE     TORPEDO CALIFORNICA ACETYLCHOLINESTERASE INHIBITION BY                
TITLE    2 BISNORCYMSERINE                                                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ACETYLCHOLINESTERASE;                                      
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: RESIDUES 22-564;                                           
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: PACIFIC ELECTRIC RAY;                                         
SOURCE   7 TISSUE: ELECTROPLAQUE                                                
KEYWDS    HYDROLASE, NEUROTRANSMITTER CLEAVAGE, ANTI-ALZHEIMER DRUG             
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.BARTOLUCCI,J.STOJAN,N.H.GREIG,D.LAMBA                               
REVDAT   1   23-MAY-12 3ZV7    0                                                
JRNL        AUTH   C.BARTOLUCCI,J.STOJAN,Q.S.YU,N.H.GREIG,D.LAMBA               
JRNL        TITL   KINETICS OF TORPEDO CALIFORNICA ACETYLCHOLINESTERASE         
JRNL        TITL 2 INHIBITION BY BISNORCYMSERINE AND CRYSTAL STRUCTURE OF THE   
JRNL        TITL 3 COMPLEX WITH ITS LEAVING GROUP.                              
JRNL        REF    BIOCHEM.J.                    V. 444   269 2012              
JRNL        REFN                   ISSN 0264-6021                               
JRNL        PMID   22390827                                                     
JRNL        DOI    10.1042/BJ20111675                                           
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.26 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.3                                              
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : MAXIMUM LIKELIHOOD TARGET USING                 
REMARK   3    AMPLITUDES                                                        
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.26                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 29.21                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.0                            
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 2226903.23                     
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.000000                       
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 98.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 45736                          
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 SET) : 0.206                           
REMARK   3   FREE R VALUE                     : 0.247                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 10.1                            
REMARK   3   FREE R VALUE TEST SET COUNT      : 4611                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.004                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 6                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.25                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.39                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 85.4                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 5941                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.410                        
REMARK   3   BIN FREE R VALUE                    : 0.439                        
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 9.8                          
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 642                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.017                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 4263                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 106                                     
REMARK   3   SOLVENT ATOMS            : 300                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 28.5                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 47.0                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 11.80                                                
REMARK   3    B22 (A**2) : 11.80                                                
REMARK   3    B33 (A**2) : -23.60                                               
REMARK   3    B12 (A**2) : 0.00                                                 
REMARK   3    B13 (A**2) : 0.00                                                 
REMARK   3    B23 (A**2) : 0.00                                                 
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.30                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.53                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.37                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.61                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.009                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.5                             
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 23.2                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.95                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : RESTRAINED                                
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 3.593 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 4.709 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 5.650 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 7.135 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.36                                                 
REMARK   3   BSOL        : 48.647                                               
REMARK   3                                                                      
REMARK   3  NCS MODEL : NONE                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) :  NULL ;  NULL                
REMARK   3   GROUP  1  B-FACTOR           (A**2) :  NULL ;  NULL                
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : PROTEIN_REP.PARAM                              
REMARK   3  PARAMETER FILE  2  : DNA-RNA_REP.PARAM                              
REMARK   3  PARAMETER FILE  3  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  4  : ION.PARAM                                      
REMARK   3  PARAMETER FILE  5  : CARBOHYDRATE.PARAM                             
REMARK   3  PARAMETER FILE  6  : PROLIG.PAR                                     
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : DNA-RNA.TOP                                    
REMARK   3  TOPOLOGY FILE  3   : WATER.TOP                                      
REMARK   3  TOPOLOGY FILE  4   : ION.TOP                                        
REMARK   3  TOPOLOGY FILE  5   : NAG.TOP                                        
REMARK   3  TOPOLOGY FILE  6   : PROLIG.TOP                                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: BULK SOLVENT MODEL USED                   
REMARK   4                                                                      
REMARK   4 3ZV7 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 26-JUL-11.                  
REMARK 100 THE PDBE ID CODE IS EBI-49141.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 30-MAR-01                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.2                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ELETTRA                            
REMARK 200  BEAMLINE                       : 5.2R                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.00                               
REMARK 200  MONOCHROMATOR                  : DOUBLE CRYSTAL (SI111)             
REMARK 200  OPTICS                         : THREE-SEGMENT PT-COATED            
REMARK 200                                   TOROIDAL MIRROR                    
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 45813                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.26                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 29.21                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.0                                
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.0                               
REMARK 200  DATA REDUNDANCY                : 7.8                                
REMARK 200  R MERGE                    (I) : 0.12                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 5.90                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.26                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.29                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 30.2                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.1                                
REMARK 200  R MERGE FOR SHELL          (I) : 0.39                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : 1.10                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: AMORE                                                 
REMARK 200 STARTING MODEL: PDB ENTRY 1EA5                                       
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 69.2                                      
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.99                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 100 MM MES PH 6.0, 44% PEG200,           
REMARK 280  VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277K                     
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       45.79567            
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       91.59133            
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       91.59133            
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       45.79567            
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 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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 8860 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 39550 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -225.3 KCAL/MOL                       
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 350   BIOMT1   2 -0.500000  0.866025  0.000000        0.00000            
REMARK 350   BIOMT2   2  0.866025  0.500000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000      137.38700            
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     CYS A   537                                                      
REMARK 465     ASP A   538                                                      
REMARK 465     GLY A   539                                                      
REMARK 465     GLU A   540                                                      
REMARK 465     LEU A   541                                                      
REMARK 465     SER A   542                                                      
REMARK 465     SER A   543                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     ALA A 536    CA   C    O    CB                                   
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                                                                      
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    HIS A   3      -76.86    -94.60                                   
REMARK 500    SER A  24       -9.53     77.25                                   
REMARK 500    SER A  25     -162.23   -117.75                                   
REMARK 500    PHE A  45       -8.41     81.03                                   
REMARK 500    TYR A  63      155.17    -49.66                                   
REMARK 500    SER A 108       83.02   -157.67                                   
REMARK 500    ALA A 164       77.87   -154.08                                   
REMARK 500    ASN A 167       10.66     58.70                                   
REMARK 500    SER A 200     -122.76     62.91                                   
REMARK 500    GLU A 299      -81.10   -113.26                                   
REMARK 500    THR A 317     -155.88   -160.63                                   
REMARK 500    ASP A 380       51.28   -163.85                                   
REMARK 500    VAL A 400      -62.57   -128.47                                   
REMARK 500    MET A 510      140.59    -39.61                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500    TYR A 442         0.08    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 1PE A1537                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PEG A1538                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  CL A1546                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  CL A1554                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  CL A1555                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  CL A1548                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  CL A1550                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  CL A1551                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC9                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  CL A1552                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE  CL A1553                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR CHAIN A OF SUGAR BOUND TO ASN A   
REMARK 800   59 RESIDUES 1544 TO 1544                                           
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR CHAIN A OF SUGAR BOUND TO ASN A   
REMARK 800   416 RESIDUES 1539 TO 1543                                          
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1ZGB   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF TORPEDO CALIFORNICAACETYLCHOLINESTERASE        
REMARK 900  IN COMPLEX WITH AN (R)-TACRINE(10)-HUPYRIDONE                       
REMARK 900  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 COMPLEXED WITH        
REMARK 900   M-(N,N,N-TRIMETHYLAMMONIO)TRIFLUOROACETOPHENONE                    
REMARK 900 RELATED ID: 1E66   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF ACETYLCHOLINESTERASE COMPLEXED WITH (-)-HUPRINE        
REMARK 900   X AT 2.1A RESOLUTION                                               
REMARK 900 RELATED ID: 2VQ6   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE COMPLEXED WITH 2-          
REMARK 900  PAM                                                                 
REMARK 900 RELATED ID: 2ACK   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH EDROPHONIUM, MONOCHROMATIC      
REMARK 900   DATA                                                               
REMARK 900 RELATED ID: 2J3D   RELATED DB: PDB                                   
REMARK 900  NATIVE MONOCLINIC FORM OF TORPEDO ACETYLCHOLINESTERASE              
REMARK 900 RELATED ID: 1QII   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT NINE TIME                
REMARK 900  POINTS (POINT F) CAUSED BY INTENSE SYNCHROTRON RADIATION            
REMARK 900   TO TORPEDO CALIFORNICA ACETYLCHOLINESTERASE                        
REMARK 900 RELATED ID: 2CKM   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE COMPLEXED WITH             
REMARK 900  ALKYLENE-LINKED BIS-TACRINE DIMER (7 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: 1QIE   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT NINE TIME                
REMARK 900  POINTS (POINT B) CAUSED BY INTENSE SYNCHROTRON RADIATION            
REMARK 900   TO TORPEDO CALIFORNICA ACETYLCHOLINESTERASE                        
REMARK 900 RELATED ID: 1QIJ   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT NINE TIME                
REMARK 900  POINTS (POINT G) CAUSED BY INTENSE SYNCHROTRON RADIATION            
REMARK 900   TO TORPEDO CALIFORNICA ACETYLCHOLINESTERASE                        
REMARK 900 RELATED ID: 1ACL   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH DECAMETHONIUM                   
REMARK 900 RELATED ID: 1ODC   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF ACETYLCHOLINESTERASE (E.C. 3.1.1.7)                    
REMARK 900  COMPLEXED WITH N-4'-QUINOLYL-N'-9"-(1",2",3",4"-                    
REMARK 900  TETRAHYDROACRIDINYL)-1,8- DIAMINOOCTANE AT 2.2A                     
REMARK 900  RESOLUTION                                                          
REMARK 900 RELATED ID: 1W4L   RELATED DB: PDB                                   
REMARK 900  COMPLEX OF TCACHE WITH BIS-ACTING GALANTHAMINE                      
REMARK 900  DERIVATIVE                                                          
REMARK 900 RELATED ID: 2CMF   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE COMPLEXED WITH             
REMARK 900  ALKYLENE-LINKED BIS-TACRINE DIMER (5 CARBON LINKER)                 
REMARK 900 RELATED ID: 2WG0   RELATED DB: PDB                                   
REMARK 900  AGED CONJUGATE OF TORPEDO CALIFORNICA ACETYLCHOLINESTERASE          
REMARK 900  WITH SOMAN (OBTAINED BY IN CRYSTALLO AGING)                         
REMARK 900 RELATED ID: 2J3Q   RELATED DB: PDB                                   
REMARK 900  TORPEDO ACETYLCHOLINESTERASE COMPLEXED WITH FLUOROPHORE             
REMARK 900  THIOFLAVIN T                                                        
REMARK 900 RELATED ID: 1GQS   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE (E.C. 3.1.1.7) COMPLEXED WITH                  
REMARK 900  NAP                                                                 
REMARK 900 RELATED ID: 2J4F   RELATED DB: PDB                                   
REMARK 900  TORPEDO ACETYLCHOLINESTERASE - HG HEAVY-ATOM DERIVATIVE             
REMARK 900 RELATED ID: 1E3Q   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE COMPLEXED WITH             
REMARK 900  BW284C51                                                            
REMARK 900 RELATED ID: 1QIK   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT NINE TIME                
REMARK 900  POINTS (POINT H) CAUSED BY INTENSE SYNCHROTRON RADIATION            
REMARK 900   TO TORPEDO CALIFORNICA ACETYLCHOLINESTERASE                        
REMARK 900 RELATED ID: 2DFP   RELATED DB: PDB                                   
REMARK 900  X-RAY STRUCTURE OF AGED DI-ISOPROPYL-PHOSPHORO-                     
REMARK 900  FLUORIDATE (DFP) BOUND TO ACETYLCHOLINESTERASE                      
REMARK 900 RELATED ID: 2C5F   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH A          
REMARK 900   NON HYDROLYSABLE SUBSTRATE ANALOGUE, 4-OXO-N,N,N-                  
REMARK 900  TRIMETHYLAMMONIUM                                                   
REMARK 900 RELATED ID: 1EA5   RELATED DB: PDB                                   
REMARK 900  NATIVE ACETYLCHOLINESTERASE (E.C. 3.1.1.7) FROM                     
REMARK 900  TORPEDO CALIFORNICA AT 1.8A RESOLUTION                              
REMARK 900 RELATED ID: 1QIF   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT NINE TIME                
REMARK 900  POINTS (POINT C) CAUSED BY INTENSE SYNCHROTRON RADIATION            
REMARK 900   TO TORPEDO CALIFORNICA ACETYLCHOLINESTERASE                        
REMARK 900 RELATED ID: 2VJC   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH A          
REMARK 900   NON HYDROLYSABLE SUBSTRATE ANALOGUE, 4-OXO-N,N,N-                  
REMARK 900  TRIMETHYLPENTANAMINIUM - ORTHORHOMBIC SPACE GROUP - DATASET         
REMARK 900  A AT 150K                                                           
REMARK 900 RELATED ID: 1EEA   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE                                                
REMARK 900 RELATED ID: 2VJB   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH A          
REMARK 900   NON HYDROLYSABLE SUBSTRATE ANALOGUE, 4-OXO-N,N,N-                  
REMARK 900  TRIMETHYLPENTANAMINIUM - ORTHORHOMBIC SPACE GROUP - DATASET         
REMARK 900  D AT 100K                                                           
REMARK 900 RELATED ID: 1QIG   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT NINE TIME                
REMARK 900  POINTS (POINT D) CAUSED BY INTENSE SYNCHROTRON RADIATION            
REMARK 900   TO TORPEDO CALIFORNICA ACETYLCHOLINESTERASE                        
REMARK 900 RELATED ID: 1QID   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT NINE TIME                
REMARK 900  POINTS (POINT A) CAUSED BY INTENSE SYNCHROTRON RADIATION            
REMARK 900   TO TORPEDO CALIFORNICA ACETYLCHOLINESTERASE                        
REMARK 900 RELATED ID: 1ZGC   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF TORPEDO CALIFORNICAACETYLCHOLINESTERASE        
REMARK 900  IN COMPLEX WITH AN (RS)-TACRINE(10)-HUPYRIDONE                      
REMARK 900  INHIBITOR.                                                          
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 COMPLEX WITH A          
REMARK 900   NON HYDROLYSABLE SUBSTRATE ANALOGUE, 4-OXO-N,N,N-                  
REMARK 900  TRIMETHYLPENTANAMINIUM - ORTHORHOMBIC SPACE GROUP - DATASET         
REMARK 900  C AT 150K                                                           
REMARK 900 RELATED ID: 1JJB   RELATED DB: PDB                                   
REMARK 900  A NEUTRAL MOLECULE IN CATION-BINDING SITE: SPECIFIC                 
REMARK 900  BINDINGOF PEG-SH TO ACETYLCHOLINESTERASE FROM TORPEDO               
REMARK 900  CALIFORNICA                                                         
REMARK 900 RELATED ID: 2WG1   RELATED DB: PDB                                   
REMARK 900  TERNARY COMPLEX OF THE AGED CONJUGATE OF TORPEDO                    
REMARK 900  CALIFORNICA ACEYLCHOLINESTERASE WITH SOMAN AND 2-PAM                
REMARK 900 RELATED ID: 1UT6   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF ACETYLCHOLINESTERASE (E.C. 3.1.1.7)                    
REMARK 900  COMPLEXED WITH N-9-(1',2',3',4'-TETRAHYDROACRIDINYL)-               
REMARK 900  1,8- DIAMINOOCTANE AT 2.4 ANGSTROMS RESOLUTION.                     
REMARK 900 RELATED ID: 2VT6   RELATED DB: PDB                                   
REMARK 900  NATIVE TORPEDO CALIFORNICA ACETYLCHOLINESTERASE COLLECTED           
REMARK 900  WITH A CUMULATED DOSE OF 9400000 GY                                 
REMARK 900 RELATED ID: 2WG2   RELATED DB: PDB                                   
REMARK 900  NON-AGED CONJUGATE OF TORPEDO CALIFORNICA                           
REMARK 900  ACETYLCHOLINESTERASE WITH SOMAN (ALTERNATIVE REFINEMENT)            
REMARK 900 RELATED ID: 2W9I   RELATED DB: PDB                                   
REMARK 900  ACHE IN COMPLEX WITH METHYLENE BLUE                                 
REMARK 900 RELATED ID: 2VT7   RELATED DB: PDB                                   
REMARK 900  NATIVE TORPEDO CALIFORNICA ACETYLCHOLINESTERASE COLLECTED           
REMARK 900  WITH A CUMULATED DOSE OF 800000 GY                                  
REMARK 900 RELATED ID: 2CEK   RELATED DB: PDB                                   
REMARK 900  CONFORMATIONAL FLEXIBILITY IN THE PERIPHERAL SITE OF                
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE REVEALED BY THE            
REMARK 900  COMPLEX STRUCTURE WITH A BIFUNCTIONAL INHIBITOR                     
REMARK 900 RELATED ID: 1QIM   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT NINE TIME                
REMARK 900  POINTS (POINT I) CAUSED BY INTENSE SYNCHROTRON RADIATION            
REMARK 900   TO TORPEDO CALIFORNICA ACETYLCHOLINESTERASE                        
REMARK 900 RELATED ID: 1JGA   RELATED DB: PDB                                   
REMARK 900  THEORETICAL MODEL OF THE DIISOPROPYLPHOSPHORYL-                     
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH 1,7-HEPTYLENE-BIS-N             
REMARK 900  ,N'-SYN-2-PYRIDINIUMALDOXIME                                        
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: 3ACE   RELATED DB: PDB                                   
REMARK 900  THEORETICAL MODEL OF (R)-E2020 BOUND ACETYLCHOLINESTERASE           
REMARK 900   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 BY NERVE         
REMARK 900   AGENT GD (SOMAN).                                                  
REMARK 900 RELATED ID: 1VXO   RELATED DB: PDB                                   
REMARK 900  METHYLPHOSPHONYLATED ACETYLCHOLINESTERASE (AGED) OBTAINED BY        
REMARK 900  REACTION WITH O-ETHYL-S-[2-[BIS(1-METHYLETHYL) AMINO                
REMARK 900  ]ETHYL] METHYLPHOSPHONOTHIOATE (VX)                                 
REMARK 900 RELATED ID: 2VJA   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH A          
REMARK 900   NON HYDROLYSABLE SUBSTRATE ANALOGUE, 4-OXO-N,N,N-                  
REMARK 900  TRIMETHYLPENTANAMINIUM - ORTHORHOMBIC SPACE GROUP - DATASET         
REMARK 900  A AT 100K                                                           
REMARK 900 RELATED ID: 2W6C   RELATED DB: PDB                                   
REMARK 900  ACHE IN COMPLEX WITH A BIS-(-)-NOR-MEPTAZINOL                       
REMARK 900  DERIVATIVE                                                          
REMARK 900 RELATED ID: 1CFJ   RELATED DB: PDB                                   
REMARK 900  METHYLPHOSPHONYLATED ACETYLCHOLINESTERASE (AGED) OBTAINED BY        
REMARK 900  REACTION WITH O-ISOPROPYLMETHYLPHOSPHONOFLUORIDATE (GB,             
REMARK 900  SARIN)                                                              
REMARK 900 RELATED ID: 2V96   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF THE UNPHOTOLYSED COMPLEX OF TCACHE WITH 1              
REMARK 900  -(2-NITROPHENYL)-2,2,2-TRIFLUOROETHYL-ARSENOCHOLINE AT              
REMARK 900   100K                                                               
REMARK 900 RELATED ID: 1AX9   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH EDROPHONIUM, LAUE DATA          
REMARK 900 RELATED ID: 1W76   RELATED DB: PDB                                   
REMARK 900  ORTHORHOMBIC FORM OF TORPEDO CALIFORNICA                            
REMARK 900  ACETYLCHOLINESTERASE (ACHE) COMPLEXED WITH BIS-ACTING               
REMARK 900  GALANTHAMINE DERIVATIVE                                             
REMARK 900 RELATED ID: 1U65   RELATED DB: PDB                                   
REMARK 900  ACHE W. CPT-11                                                      
REMARK 900 RELATED ID: 1H22   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF ACETYLCHOLINESTERASE (E.C. 3.1.1.7)                    
REMARK 900  COMPLEXED WITH (S,S)-(-)-BIS(10)-HUPERZINE A-LIKE                   
REMARK 900  INHIBITOR AT 2.15A RESOLUTION                                       
REMARK 900 RELATED ID: 1EVE   RELATED DB: PDB                                   
REMARK 900  THREE DIMENSIONAL STRUCTURE OF THE ANTI-ALZHEIMER DRUG              
REMARK 900  , E2020 (ARICEPT), COMPLEXED WITH ITS TARGET                        
REMARK 900  ACETYLCHOLINESTERASE                                                
REMARK 900 RELATED ID: 2C4H   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH            
REMARK 900  500MM ACETYLTHIOCHOLINE                                             
REMARK 900 RELATED ID: 1GQR   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE (E.C. 3.1.1.7) COMPLEXED WITH                  
REMARK 900  RIVASTIGMINE                                                        
REMARK 900 RELATED ID: 2VA9   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF NATIVE TCACHE AFTER A 9 SECONDS ANNEALING              
REMARK 900   TO ROOM TEMPERATURE DURING THE FIRST 5 SECONDS OF                  
REMARK 900  WHICH LASER IRRADIATION AT 266NM TOOK PLACE                         
REMARK 900 RELATED ID: 2ACE   RELATED DB: PDB                                   
REMARK 900  NATIVE ACETYLCHOLINESTERASE FROM TORPEDO CALIFORNICA                
REMARK 900 RELATED ID: 1VXR   RELATED DB: PDB                                   
REMARK 900  O-ETHYLMETHYLPHOSPHONYLATED ACETYLCHOLINESTERASE OBTAINED BY        
REMARK 900  REACTION WITH O-ETHYL-S-[2-[BIS(1-METHYLETHYL) AMINO                
REMARK 900  ]ETHYL] METHYLPHOSPHONOTHIOATE (VX)                                 
REMARK 900 RELATED ID: 4ACE   RELATED DB: PDB                                   
REMARK 900  THEORETICAL MODEL OF (S)-E2020 BOUND ACETYLCHOLINESTERASE           
REMARK 900   COMPLEX, 3 STRUCTURES                                              
REMARK 900 RELATED ID: 2C58   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH            
REMARK 900  20MM ACETYLTHIOCHOLINE                                              
REMARK 900 RELATED ID: 1HBJ   RELATED DB: PDB                                   
REMARK 900  X-RAY CRYSTAL STRUCTURE OF COMPLEX BETWEEN TORPEDO                  
REMARK 900  CALIFORNICA ACHE AND A REVERSIBLE INHIBITOR, 4-AMINO-5              
REMARK 900  -FLUORO-2-METHYL-3-(3-TRIFLUOROACETYLBENZYLTHIOMETHYL)              
REMARK 900  QUINOLINE                                                           
REMARK 900 RELATED ID: 1W75   RELATED DB: PDB                                   
REMARK 900  NATIVE ORTHORHOMBIC FORM OF TORPEDO CALIFORNICA                     
REMARK 900  ACETYLCHOLINESTERASE (ACHE)                                         
REMARK 900 RELATED ID: 1VOT   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH HUPERZINE A                     
REMARK 900 RELATED ID: 2C5G   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH            
REMARK 900  20MM THIOCHOLINE                                                    
REMARK 900 RELATED ID: 2V98   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF THE COMPLEX OF TCACHE WITH 1-(2-                       
REMARK 900  NITROPHENYL)-2,2,2-TRIFLUOROETHYL-ARSENOCHOLINE AFTER A             
REMARK 900   9 SECONDS ANNEALING TO ROOM TEMPERATURE, DURING HTE                
REMARK 900  FIRST 5 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-PROPYLENE-BIS-N             
REMARK 900  ,N'-SYN-4-PYRIDINIUMALDOXIME                                        
REMARK 900 RELATED ID: 2XI4   RELATED DB: PDB                                   
REMARK 900  TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH            
REMARK 900  AFLATOXIN B1 (ORTHORHOMBIC SPACE GROUP)                             
REMARK 900 RELATED ID: 1GPN   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF ACETYLCHOLINESTERASE COMPLEXED WITH HUPERZINE          
REMARK 900  B AT 2.35A RESOLUTION                                               
REMARK 900 RELATED ID: 1QIH   RELATED DB: PDB                                   
REMARK 900  SPECIFIC CHEMICAL AND STRUCTURAL DAMAGE AT NINE TIME                
REMARK 900  POINTS (POINT E) CAUSED BY INTENSE SYNCHROTRON RADIATION            
REMARK 900   TO TORPEDO CALIFORNICA ACETYLCHOLINESTERASE                        
REMARK 900 RELATED ID: 1H23   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF ACETYLCHOLINESTERASE (E.C. 3.1.1.7)                    
REMARK 900  COMPLEXED WITH (S,S)-(-)-BIS(12)-HUPERZINE A-LIKE                   
REMARK 900  INHIBITOR AT 2.15A RESOLUTION                                       
REMARK 900 RELATED ID: 1FSS   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH FASCICULIN-II                   
REMARK 900 RELATED ID: 1ACJ   RELATED DB: PDB                                   
REMARK 900  ACETYLCHOLINESTERASE COMPLEXED WITH TACRINE                         
REMARK 900 RELATED ID: 2V97   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF THE UNPHOTOLYSED COMPLEX OF TCACHE WITH 1              
REMARK 900  -(2-NITROPHENYL)-2,2,2-TRIFLUOROETHYL-ARSENOCHOLINE                 
REMARK 900  AFTER A 9 SECONDS ANNEALING TO ROOM TEMPERATURE                     
DBREF  3ZV7 A    1   543  UNP    P04058   ACES_TORCA      22    564             
SEQRES   1 A  543  ASP ASP HIS SER GLU LEU LEU VAL ASN THR LYS SER GLY          
SEQRES   2 A  543  LYS VAL MET GLY THR ARG VAL PRO VAL LEU SER SER HIS          
SEQRES   3 A  543  ILE SER ALA PHE LEU GLY ILE PRO PHE ALA GLU PRO PRO          
SEQRES   4 A  543  VAL GLY ASN MET ARG PHE ARG ARG PRO GLU PRO LYS LYS          
SEQRES   5 A  543  PRO TRP SER GLY VAL TRP ASN ALA SER THR TYR PRO ASN          
SEQRES   6 A  543  ASN CYS GLN GLN TYR VAL ASP GLU GLN PHE PRO GLY PHE          
SEQRES   7 A  543  SER GLY SER GLU MET TRP ASN PRO ASN ARG GLU MET SER          
SEQRES   8 A  543  GLU ASP CYS LEU TYR LEU ASN ILE TRP VAL PRO SER PRO          
SEQRES   9 A  543  ARG PRO LYS SER THR THR VAL MET VAL TRP ILE TYR GLY          
SEQRES  10 A  543  GLY GLY PHE TYR SER GLY SER SER THR LEU ASP VAL TYR          
SEQRES  11 A  543  ASN GLY LYS TYR LEU ALA TYR THR GLU GLU VAL VAL LEU          
SEQRES  12 A  543  VAL SER LEU SER TYR ARG VAL GLY ALA PHE GLY PHE LEU          
SEQRES  13 A  543  ALA LEU HIS GLY SER GLN GLU ALA PRO GLY ASN VAL GLY          
SEQRES  14 A  543  LEU LEU ASP GLN ARG MET ALA LEU GLN TRP VAL HIS ASP          
SEQRES  15 A  543  ASN ILE GLN PHE PHE GLY GLY ASP PRO LYS THR VAL THR          
SEQRES  16 A  543  ILE PHE GLY GLU SER ALA GLY GLY ALA SER VAL GLY MET          
SEQRES  17 A  543  HIS ILE LEU SER PRO GLY SER ARG ASP LEU PHE ARG ARG          
SEQRES  18 A  543  ALA ILE LEU GLN SER GLY SER PRO ASN CYS PRO TRP ALA          
SEQRES  19 A  543  SER VAL SER VAL ALA GLU GLY ARG ARG ARG ALA VAL GLU          
SEQRES  20 A  543  LEU GLY ARG ASN LEU ASN CYS ASN LEU ASN SER ASP GLU          
SEQRES  21 A  543  GLU LEU ILE HIS CYS LEU ARG GLU LYS LYS PRO GLN GLU          
SEQRES  22 A  543  LEU ILE ASP VAL GLU TRP ASN VAL LEU PRO PHE ASP SER          
SEQRES  23 A  543  ILE PHE ARG PHE SER PHE VAL PRO VAL ILE ASP GLY GLU          
SEQRES  24 A  543  PHE PHE PRO THR SER LEU GLU SER MET LEU ASN SER GLY          
SEQRES  25 A  543  ASN PHE LYS LYS THR GLN ILE LEU LEU GLY VAL ASN LYS          
SEQRES  26 A  543  ASP GLU GLY SER PHE PHE LEU LEU TYR GLY ALA PRO GLY          
SEQRES  27 A  543  PHE SER LYS ASP SER GLU SER LYS ILE SER ARG GLU ASP          
SEQRES  28 A  543  PHE MET SER GLY VAL LYS LEU SER VAL PRO HIS ALA ASN          
SEQRES  29 A  543  ASP LEU GLY LEU ASP ALA VAL THR LEU GLN TYR THR ASP          
SEQRES  30 A  543  TRP MET ASP ASP ASN ASN GLY ILE LYS ASN ARG ASP GLY          
SEQRES  31 A  543  LEU ASP ASP ILE VAL GLY ASP HIS ASN VAL ILE CYS PRO          
SEQRES  32 A  543  LEU MET HIS PHE VAL ASN LYS TYR THR LYS PHE GLY ASN          
SEQRES  33 A  543  GLY THR TYR LEU TYR PHE PHE ASN HIS ARG ALA SER ASN          
SEQRES  34 A  543  LEU VAL TRP PRO GLU TRP MET GLY VAL ILE HIS GLY TYR          
SEQRES  35 A  543  GLU ILE GLU PHE VAL PHE GLY LEU PRO LEU VAL LYS GLU          
SEQRES  36 A  543  LEU ASN TYR THR ALA GLU GLU GLU ALA LEU SER ARG ARG          
SEQRES  37 A  543  ILE MET HIS TYR TRP ALA THR PHE ALA LYS THR GLY ASN          
SEQRES  38 A  543  PRO ASN GLU PRO HIS SER GLN GLU SER LYS TRP PRO LEU          
SEQRES  39 A  543  PHE THR THR LYS GLU GLN LYS PHE ILE ASP LEU ASN THR          
SEQRES  40 A  543  GLU PRO MET LYS VAL HIS GLN ARG LEU ARG VAL GLN MET          
SEQRES  41 A  543  CYS VAL PHE TRP ASN GLN PHE LEU PRO LYS LEU LEU ASN          
SEQRES  42 A  543  ALA THR ALA CYS ASP GLY GLU LEU SER SER                      
HET    1PE  A1537      16                                                       
HET    PEG  A1538       7                                                       
HET    NAG  A1539      14                                                       
HET    EDO  A1540       4                                                       
HET    NHG  A1541      14                                                       
HET    MES  A1542      12                                                       
HET    NAG  A1543      14                                                       
HET    NAG  A1544      14                                                       
HET     CL  A1545       1                                                       
HET     CL  A1546       1                                                       
HET     CL  A1547       1                                                       
HET     CL  A1548       1                                                       
HET     CL  A1549       1                                                       
HET     CL  A1550       1                                                       
HET     CL  A1551       1                                                       
HET     CL  A1552       1                                                       
HET     CL  A1553       1                                                       
HET     CL  A1554       1                                                       
HET     CL  A1555       1                                                       
HETNAM     1PE PENTAETHYLENE GLYCOL                                             
HETNAM     PEG DI(HYDROXYETHYL)ETHER                                            
HETNAM     NAG N-ACETYL-D-GLUCOSAMINE                                           
HETNAM     EDO 1,2-ETHANEDIOL                                                   
HETNAM     NHG BIS-NORESEROLINE                                                 
HETNAM     MES 2-(N-MORPHOLINO)-ETHANESULFONIC ACID                             
HETNAM      CL CHLORIDE ION                                                     
HETSYN     1PE PEG400                                                           
HETSYN     EDO ETHYLENE GLYCOL                                                  
FORMUL   2  1PE    C10 H22 O6                                                   
FORMUL   3  PEG    C4 H10 O3                                                    
FORMUL   4  NAG    3(C8 H15 N O6)                                               
FORMUL   5  EDO    C2 H6 O2                                                     
FORMUL   6  NHG    C11 H14 N2 O                                                 
FORMUL   7  MES    C6 H13 N O4 S                                                
FORMUL   8   CL    11(CL 1-)                                                    
FORMUL   9  HOH   *300(H2 O)                                                    
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 VAL A  150  LEU A  156  1                                   7    
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  ASP A  276  1                                   7    
HELIX   13  13 VAL A  277  LEU A  282  5                                   6    
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 ILE A 319  ASN A 324  1  O  LEU A 320   N  LEU A 224           
SHEET    9  AB11 THR A 418  PHE A 423  1  O  TYR A 419   N  LEU A 321           
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 ASN A  66  CYS A  67  0                                        
SHEET    2  AC 2 MET A  90  SER A  91  1  N  SER A  91   O  ASN A  66           
SHEET    1  AD 2 VAL A 236  SER A 237  0                                        
SHEET    2  AD 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  2.05  
SSBOND   2 CYS A  254    CYS A  265                          1555   1555  2.04  
SSBOND   3 CYS A  402    CYS A  521                          1555   1555  2.03  
LINK         ND2 ASN A  59                 C1  NAG A1544     1555   1555  1.46  
LINK         ND2 ASN A 416                 C1  NAG A1543     1555   1555  1.45  
LINK         C1  NAG A1539                 O4  NAG A1543     1555   1555  1.39  
CISPEP   1 SER A  103    PRO A  104          0         0.19                     
SITE     1 AC1  7 TYR A  70  TYR A 121  GLN A 185  PRO A 191                    
SITE     2 AC1  7 TRP A 279  PHE A 330  HOH A2133                               
SITE     1 AC2  3 ASN A 230  SER A 235  HOH A2194                               
SITE     1 AC3  2 HIS A 406   CL A1548                                          
SITE     1 AC4  2 TYR A 458  HOH A2064                                          
SITE     1 AC5  3 HOH A2007  HOH A2083  HOH A2207                               
SITE     1 AC6  4 MET A 405  ASN A 409   CL A1546   CL A1551                    
SITE     1 AC7  2 LEU A 256  ASP A 259                                          
SITE     1 AC8  2 CYS A 521   CL A1548                                          
SITE     1 AC9  5 ARG A 243  ASN A 280  VAL A 281  LEU A 282                    
SITE     2 AC9  5 MES A1542                                                     
SITE     1 BC1  3 LEU A 430  VAL A 431  HOH A2256                               
SITE     1 BC2  2 ASN A  59  SER A  61                                          
SITE     1 BC3 27 ASP A   2  ASN A   9  THR A  10  LYS A  11                    
SITE     2 BC3 27 TRP A  84  GLY A 119  TYR A 121  GLU A 199                    
SITE     3 BC3 27 SER A 200  GLU A 247  LEU A 282  PHE A 284                    
SITE     4 BC3 27 ASP A 285  PHE A 331  ASN A 416  TRP A 435                    
SITE     5 BC3 27 HIS A 440   CL A1552  HOH A2099  HOH A2169                    
SITE     6 BC3 27 HOH A2182  HOH A2242  HOH A2243  HOH A2296                    
SITE     7 BC3 27 HOH A2297  HOH A2298  HOH A2300                               
CRYST1  111.008  111.008  137.387  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      0.009008  0.005201  0.000000        0.00000                         
SCALE2      0.000000  0.010402  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.007279        0.00000                         
TER    4264      ALA A 536                                                      
MASTER      623    0   19   26   18    0   20    6 4669    1  103   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.
For technical information about these pages see:
ESTHER Home Page and ACEDB Home Page
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