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LongText Report for: 4B9E-pdb

Name Class
4B9E-pdb
HEADER    HYDROLASE                               04-SEP-12   4B9E              
TITLE     STRUCTURE OF A PUTATIVE EPOXIDE HYDROLASE FROM PSEUDOMONAS            
TITLE    2 AERUGINOSA, WITH BOUND MFA.                                          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PROBABLE EPOXIDE HYDROLASE;                                
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: PA2086;                                                     
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA PAO1;                    
SOURCE   3 ORGANISM_TAXID: 208964;                                              
SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   5 EXPRESSION_SYSTEM_TAXID: 511693;                                     
SOURCE   6 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
SOURCE   7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   8 EXPRESSION_SYSTEM_VECTOR: PET28                                      
KEYWDS    HYDROLASE, MONOFLUOROACETATE, DEFLUORINASE                            
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.W.SCHMIDBERGER,R.SCHNELL,G.SCHNEIDER                                
REVDAT   1   06-FEB-13 4B9E    0                                                
JRNL        AUTH   L.MOYNIE,R.SCHNELL,S.A.MCMAHON,T.SANDALOVA,W.A.BOULKEROU,    
JRNL        AUTH 2 J.W.SCHMIDBERGER,M.ALPHEY,C.CUKIER,F.DUTHIE,J.KOPEC,H.LIU,   
JRNL        AUTH 3 A.JACEWICZ,W.N.HUNTER,J.H.NAISMITH,G.SCHNEIDER               
JRNL        TITL   THE AEROPATH PROJECT TARGETING PSEUDOMONAS AERUGINOSA:       
JRNL        TITL 2 CRYSTALLOGRAPHIC STUDIES FOR ASSESSMENT OF POTENTIAL         
JRNL        TITL 3 TARGETS IN EARLY-STAGE DRUG DISCOVERY.                       
JRNL        REF    ACTA CRYSTALLOGR.,SECT.F      V.  69    25 2013              
JRNL        REFN                   ISSN 1744-3091                               
JRNL        PMID   23295481                                                     
JRNL        DOI    10.1107/S1744309112044739                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.40 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.7.0029                                      
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) : 1.40                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 36.27                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NONE                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.68                          
REMARK   3   NUMBER OF REFLECTIONS             : 94130                          
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) : 0.11165                         
REMARK   3   R VALUE            (WORKING SET) : 0.11040                         
REMARK   3   FREE R VALUE                     : 0.13525                         
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.0                             
REMARK   3   FREE R VALUE TEST SET COUNT      : 4952                            
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) : 1.400                        
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.436                        
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 6771                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 98.75                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.243                        
REMARK   3   BIN FREE R VALUE SET COUNT          : 352                          
REMARK   3   BIN FREE R VALUE                    : 0.288                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2417                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 57                                      
REMARK   3   SOLVENT ATOMS            : 417                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 13.7                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 17.522                         
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.04                                                 
REMARK   3    B22 (A**2) : 0.04                                                 
REMARK   3    B33 (A**2) : -0.08                                                
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 OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.032         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.034         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.020         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 1.143         
REMARK   3                                                                      
REMARK   3  CORRELATION COEFFICIENTS.                                           
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.984                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.979                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  2540 ; 0.014 ; 0.019       
REMARK   3   BOND LENGTHS OTHERS               (A):  2395 ; 0.002 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  3472 ; 1.720 ; 1.970       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  5469 ; 0.912 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   320 ; 5.334 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   128 ;30.306 ;22.031       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   388 ;12.136 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    30 ;19.155 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   371 ; 0.113 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  2909 ; 0.010 ; 0.021       
REMARK   3   GENERAL PLANES OTHERS             (A):   633 ; 0.001 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  1006 ; 0.279 ; 0.200       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  2006 ; 0.221 ; 0.200       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  1158 ; 0.189 ; 0.200       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  1187 ; 0.107 ; 0.200       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):    68 ; 0.188 ; 0.200       
REMARK   3   H-BOND (X...Y) OTHERS             (A):     4 ; 0.091 ; 0.200       
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):    64 ; 0.311 ; 0.200       
REMARK   3   SYMMETRY VDW OTHERS               (A):    52 ; 0.179 ; 0.200       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):     3 ; 0.144 ; 0.200       
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):  2540 ;10.937 ; 1.529       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  2394 ;11.304 ; 1.595       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ANISOTROPIC THERMAL FACTOR RESTRAINTS.   COUNT   RMS    WEIGHT      
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  4934 ; 3.690 ; 3.000       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):    88 ;40.614 ; 5.000       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  5198 ;12.522 ; 5.000       
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   : 1.20                                          
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 4B9E COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 04-SEP-12.                  
REMARK 100 THE PDBE ID CODE IS EBI-53963.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 18-MAY-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 8.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF                               
REMARK 200  BEAMLINE                       : ID14-4                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0064                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD (QUANTUM 315R)                 
REMARK 200  DETECTOR MANUFACTURER          : ADSC                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 99408                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.40                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 36.83                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.0                                
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.7                               
REMARK 200  DATA REDUNDANCY                : 6.2                                
REMARK 200  R MERGE                    (I) : 0.09                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 11.50                              
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.40                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.48                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.3                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 5.0                                
REMARK 200  R MERGE FOR SHELL          (I) : 0.69                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : 2.40                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: PDB ENTRY 1Y37                                       
REMARK 200                                                                      
REMARK 200 REMARK: BEING A SOAK EXPERIMENT, THIS DATA WAS ACTUALLY              
REMARK 200  REFINED AGAINST THE NATIVE UNLIGANDED STRUCTURE WITH PDB            
REMARK 200  CODE 4B9A.                                                          
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 66.5                                      
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.67                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M LI2SO4, 1.25 M (NH4)2SO4,          
REMARK 280  0.1 M TRIS HCL PH 8.5                                               
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 41 21 2                        
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -Y+1/2,X+1/2,Z+1/4                                      
REMARK 290       4555   Y+1/2,-X+1/2,Z+3/4                                      
REMARK 290       5555   -X+1/2,Y+1/2,-Z+1/4                                     
REMARK 290       6555   X+1/2,-Y+1/2,-Z+3/4                                     
REMARK 290       7555   Y,X,-Z                                                  
REMARK 290       8555   -Y,-X,-Z+1/2                                            
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 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       70.47500            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       41.96000            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       41.96000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       35.23750            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       41.96000            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       41.96000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000      105.71250            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       41.96000            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       41.96000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       35.23750            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       41.96000            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       41.96000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000      105.71250            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       70.47500            
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: 4770 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 23230 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -133.0 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  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT2   2  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375      HOH A2238   LIES ON A SPECIAL POSITION.                         
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     SER A     0                                                      
REMARK 465     MET A     1                                                      
REMARK 465     ASN A     2                                                      
REMARK 465     THR A     3                                                      
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   NE   ARG A   234     O2   SO4 A  1305              2.19            
REMARK 500   NH2  ARG A   234     O2   SO4 A  1305              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                                                                      
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    PRO A  40       58.07   -100.88                                   
REMARK 500    GLN A  41     -166.66   -116.48                                   
REMARK 500    ASP A 107     -131.36     59.61                                   
REMARK 500    THR A 131       -1.08     80.26                                   
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 FAH A1301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A1302                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A1303                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A1304                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A1305                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A1306                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A1307                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A1308                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC9                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE FAH A1309                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A1310                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: BC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE FAH A1311                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4B9A   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF A PUTATIVE EPOXIDE HYDROLASE FROM                      
REMARK 900  PSEUDOMONAS AERUGINOSA.                                             
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 CLONING AND CLEAVAGE OF THE HIS TAG LEFT AND EXTRA N-                
REMARK 999 TERMINAL SERINE.                                                     
DBREF  4B9E A    1   300  UNP    Q9I229   Q9I229_PSEAE     1    300             
SEQADV 4B9E SER A    0  UNP  Q9I229              EXPRESSION TAG                 
SEQRES   1 A  301  SER MET ASN THR ASP PRO LEU LEU PRO GLY PHE ASP TYR          
SEQRES   2 A  301  LEU THR LEU HIS THR SER ALA ALA ARG LEU ARG VAL ALA          
SEQRES   3 A  301  VAL LYS GLY SER GLY PRO PRO LEU LEU LEU LEU HIS GLY          
SEQRES   4 A  301  TYR PRO GLN THR HIS LEU ALA TRP HIS ARG ILE ALA PRO          
SEQRES   5 A  301  ARG LEU ALA GLU ASP TYR SER VAL VAL LEU ALA ASP LEU          
SEQRES   6 A  301  ARG GLY TYR GLY GLU SER ARG ALA LEU ASP GLU GLU GLY          
SEQRES   7 A  301  ALA ASP TYR SER LYS ALA ALA LEU ALA ARG ASP GLN LEU          
SEQRES   8 A  301  GLU THR MET GLY GLN LEU GLY PHE GLU ARG PHE ALA VAL          
SEQRES   9 A  301  ILE GLY HIS ASP ARG GLY ALA ARG VAL GLY TYR ARG LEU          
SEQRES  10 A  301  ALA LEU ASP HIS PRO GLN ALA VAL ALA ALA PHE VAL SER          
SEQRES  11 A  301  LEU THR VAL VAL PRO ILE LEU ASP ASN TRP ALA ALA VAL          
SEQRES  12 A  301  ASN LYS VAL PHE ALA LEU ASN ALA TYR HIS TRP PHE LEU          
SEQRES  13 A  301  LEU ALA GLN PRO TYR ASP LEU PRO GLU ARG LEU ILE GLY          
SEQRES  14 A  301  ALA ASP PRO GLU HIS PHE LEU ASP TYR THR LEU ARG ARG          
SEQRES  15 A  301  MET ALA GLN GLY ARG ASP ILE TYR HIS PRO GLN ALA LEU          
SEQRES  16 A  301  GLU SER TYR ARG ARG ALA PHE ARG ASP PRO ALA VAL ARG          
SEQRES  17 A  301  HIS ALA MET CYS GLU ASP TYR ARG ALA ALA VAL GLY VAL          
SEQRES  18 A  301  ASP ALA ASP ALA ASP GLN ALA ASP ARG ASP ALA GLY ARG          
SEQRES  19 A  301  ARG LEU GLN CYS PRO VAL GLN VAL LEU TRP GLN GLU ARG          
SEQRES  20 A  301  PRO TYR ALA ALA GLY GLN HIS PRO LEU GLU ILE TRP LYS          
SEQRES  21 A  301  THR TRP ALA GLY GLN VAL GLU GLY ALA ALA ILE GLY ALA          
SEQRES  22 A  301  SER HIS MET LEU PRO GLU ASP ALA PRO ASP ALA VAL LEU          
SEQRES  23 A  301  GLU HIS LEU LEU GLY PHE LEU ALA SER HIS ARG GLU ALA          
SEQRES  24 A  301  LEU ARG                                                      
HET    FAH  A1301       5                                                       
HET    SO4  A1302       5                                                       
HET    SO4  A1303       5                                                       
HET    SO4  A1304       5                                                       
HET    SO4  A1305       5                                                       
HET    SO4  A1306       5                                                       
HET    SO4  A1307       5                                                       
HET    GOL  A1308       6                                                       
HET    FAH  A1309       5                                                       
HET    GOL  A1310       6                                                       
HET    FAH  A1311       5                                                       
HETNAM     FAH FLUOROACETIC ACID                                                
HETNAM     SO4 SULFATE ION                                                      
HETNAM     GOL GLYCEROL                                                         
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   2  FAH    3(C2 H3 F O2)                                                
FORMUL   3  SO4    6(O4 S 2-)                                                   
FORMUL   4  GOL    2(C3 H8 O3)                                                  
FORMUL   5  HOH   *417(H2 O)                                                    
HELIX    1   1 THR A   42  HIS A   47  5                                   6    
HELIX    2   2 ILE A   49  GLU A   55  1                                   7    
HELIX    3   3 SER A   81  GLY A   97  1                                  17    
HELIX    4   4 ASP A  107  HIS A  120  1                                  14    
HELIX    5   5 PRO A  134  ALA A  141  1                                   8    
HELIX    6   6 ASN A  143  ALA A  150  1                                   8    
HELIX    7   7 ALA A  150  LEU A  156  1                                   7    
HELIX    8   8 ASP A  161  ALA A  169  1                                   9    
HELIX    9   9 ASP A  170  ALA A  183  1                                  14    
HELIX   10  10 HIS A  190  ARG A  202  1                                  13    
HELIX   11  11 ASP A  203  GLY A  219  1                                  17    
HELIX   12  12 GLY A  219  GLY A  232  1                                  14    
HELIX   13  13 HIS A  253  THR A  260  1                                   8    
HELIX   14  14 MET A  275  ALA A  280  1                                   6    
HELIX   15  15 ALA A  280  HIS A  295  1                                  16    
HELIX   16  16 HIS A  295  ARG A  300  1                                   6    
SHEET    1  AA 2 ASP A  11  HIS A  16  0                                        
SHEET    2  AA 2 ALA A  20  LYS A  27 -1  O  LEU A  22   N  LEU A  15           
SHEET    1  AB 2 ARG A  71  ALA A  72  0                                        
SHEET    2  AB 2 ALA A  20  LYS A  27  1  O  ARG A  21   N  ARG A  71           
SHEET    1  AC 8 VAL A 265  ILE A 270  0                                        
SHEET    2  AC 8 VAL A 239  GLN A 244  1  O  VAL A 239   N  GLU A 266           
SHEET    3  AC 8 VAL A 124  LEU A 130  1  O  PHE A 127   N  GLN A 240           
SHEET    4  AC 8 PHE A 101  HIS A 106  1  O  PHE A 101   N  ALA A 125           
SHEET    5  AC 8 PRO A  32  LEU A  36  1  O  PRO A  32   N  ALA A 102           
SHEET    6  AC 8 SER A  58  ALA A  62  1  O  SER A  58   N  LEU A  33           
SHEET    7  AC 8 ALA A  20  LYS A  27 -1  O  ALA A  25   N  LEU A  61           
SHEET    8  AC 8 ARG A  71  ALA A  72  1  O  ARG A  71   N  ARG A  21           
SHEET    1  AD 8 VAL A 265  ILE A 270  0                                        
SHEET    2  AD 8 VAL A 239  GLN A 244  1  O  VAL A 239   N  GLU A 266           
SHEET    3  AD 8 VAL A 124  LEU A 130  1  O  PHE A 127   N  GLN A 240           
SHEET    4  AD 8 PHE A 101  HIS A 106  1  O  PHE A 101   N  ALA A 125           
SHEET    5  AD 8 PRO A  32  LEU A  36  1  O  PRO A  32   N  ALA A 102           
SHEET    6  AD 8 SER A  58  ALA A  62  1  O  SER A  58   N  LEU A  33           
SHEET    7  AD 8 ALA A  20  LYS A  27 -1  O  ALA A  25   N  LEU A  61           
SHEET    8  AD 8 ASP A  11  HIS A  16 -1  O  ASP A  11   N  VAL A  26           
CISPEP   1 TYR A   39    PRO A   40          0        -5.30                     
CISPEP   2 TYR A  160    ASP A  161          0         5.68                     
SITE     1 AC1  9 ASP A 107  HIS A 152  TRP A 153  MET A 182                    
SITE     2 AC1  9 TYR A 214  HIS A 274  HOH A2189  HOH A2240                    
SITE     3 AC1  9 HOH A2406                                                     
SITE     1 AC2  7 HIS A  47  ARG A  48  HIS A 190  HOH A2001                    
SITE     2 AC2  7 HOH A2003  HOH A2407  HOH A2408                               
SITE     1 AC3  5 ARG A 199  GLN A 226  ARG A 229  HOH A2126                    
SITE     2 AC3  5 HOH A2319                                                     
SITE     1 AC4  3 ARG A  52  HOH A2409  HOH A2410                               
SITE     1 AC5  4 ARG A 234  GLN A 236  HOH A2326  HOH A2332                    
SITE     1 AC6  7 ASP A 279  ALA A 280  PRO A 281  ASP A 282                    
SITE     2 AC6  7 ALA A 283  HOH A2391  HOH A2412                               
SITE     1 AC7  2 ARG A 198  HOH A2413                                          
SITE     1 AC8  7 LEU A   6  LEU A   7  PHE A  10  TYR A  12                    
SITE     2 AC8  7 LYS A 144  HOH A2019  HOH A2311                               
SITE     1 AC9 10 GLY A  68  GLU A  69  SER A  70  ARG A  71                    
SITE     2 AC9 10 ARG A 199  ASP A 203  VAL A 206  HOH A2123                    
SITE     3 AC9 10 HOH A2414  HOH A2415                                          
SITE     1 BC1  8 ASP A 176  ARG A 180  TYR A 189  LEU A 194                    
SITE     2 BC1  8 ARG A 198  HOH A2270  HOH A2282  HOH A2286                    
SITE     1 BC2  7 GLU A 212  ARG A 215  HOH A2109  HOH A2307                    
SITE     2 BC2  7 HOH A2310  HOH A2313  HOH A2417                               
CRYST1   83.920   83.920  140.950  90.00  90.00  90.00 P 41 21 2     8          
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      0.011916  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011916  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.007095        0.00000                         
TER    2418      ARG A 300                                                      
MASTER      359    0   11   16   20    0   21    6 2891    1   57   24          
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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