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LongText Report for: 4WFJ-pdb

Name Class
4WFJ-pdb
HEADER    HYDROLASE                               15-SEP-14   4WFJ              
TITLE     CRYSTAL STRUCTURE OF PET-DEGRADING CUTINASE CUT190 S226P MUTANT IN    
TITLE    2 CA(2+)-BOUND STATE AT 1.75 ANGSTROM RESOLUTION                       
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CUTINASE;                                                  
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 47-304;                                       
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: SACCHAROMONOSPORA VIRIDIS;                      
SOURCE   3 ORGANISM_TAXID: 1852;                                                
SOURCE   4 STRAIN: AHK190;                                                      
SOURCE   5 GENE: CUT190;                                                        
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: ROSETTA-GAMI B (DE3)                       
KEYWDS    CUTINASE, POLYESTERASE, ALPHA/BETA-HYDROLASE FOLD                     
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    T.MIYAKAWA,H.MIZUSHIMA,J.OHTSUKA,M.ODA,F.KAWAI,M.TANOKURA             
REVDAT   1   24-DEC-14 4WFJ    0                                                
JRNL        AUTH   T.MIYAKAWA,H.MIZUSHIMA,J.OHTSUKA,M.ODA,F.KAWAI,M.TANOKURA    
JRNL        TITL   STRUCTURAL BASIS FOR THE CA(2+)-ENHANCED THERMOSTABILITY AND 
JRNL        TITL 2 ACTIVITY OF PET-DEGRADING CUTINASE-LIKE ENZYME FROM          
JRNL        TITL 3 SACCHAROMONOSPORA VIRIDIS AHK190.                            
JRNL        REF    APPL.MICROBIOL.BIOTECHNOL.                 2014              
JRNL        REFN                   ESSN 1432-0614                               
JRNL        PMID   25492421                                                     
JRNL        DOI    10.1007/S00253-014-6272-8                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.75 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.9_1692)                     
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.75                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.55                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.360                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 97.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 25414                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.205                           
REMARK   3   R VALUE            (WORKING SET) : 0.203                           
REMARK   3   FREE R VALUE                     : 0.245                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.120                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1301                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 19.5538 -  3.6333    1.00     2911   156  0.1559 0.1783        
REMARK   3     2  3.6333 -  2.8868    0.99     2746   147  0.1840 0.2217        
REMARK   3     3  2.8868 -  2.5228    1.00     2757   149  0.2029 0.2942        
REMARK   3     4  2.5228 -  2.2925    1.00     2747   136  0.2046 0.2332        
REMARK   3     5  2.2925 -  2.1284    1.00     2681   174  0.2146 0.2851        
REMARK   3     6  2.1284 -  2.0030    1.00     2756   117  0.2223 0.2511        
REMARK   3     7  2.0030 -  1.9028    0.85     2287   132  0.3915 0.4563        
REMARK   3     8  1.9028 -  1.8200    0.94     2523   138  0.2968 0.3454        
REMARK   3     9  1.8200 -  1.7500    1.00     2705   152  0.2196 0.2501        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.210            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 24.390           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.007           2065                                  
REMARK   3   ANGLE     :  1.095           2811                                  
REMARK   3   CHIRALITY :  0.044            302                                  
REMARK   3   PLANARITY :  0.007            372                                  
REMARK   3   DIHEDRAL  : 11.854            761                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4WFJ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 02-OCT-14.                  
REMARK 100 THE DEPOSITION ID IS D_1000203640.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 09-FEB-14                          
REMARK 200  TEMPERATURE           (KELVIN) : 95                                 
REMARK 200  PH                             : 7.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : PHOTON FACTORY                     
REMARK 200  BEAMLINE                       : AR-NW12A                           
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.900                              
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 210                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
REMARK 200  DATA SCALING SOFTWARE          : NULL                               
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 47777                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.750                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 20.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.8                               
REMARK 200  DATA REDUNDANCY                : 7.400                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 26.9000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL                         
REMARK 200 SOFTWARE USED: NULL                                                  
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 40.81                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.08                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.2 M SODIUM FLUORIDE, 20% (W/V) PEG     
REMARK 280  3350                                                                
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
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       27.28000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       35.04000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       32.92000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       35.04000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       27.28000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       32.92000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
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: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A    35                                                      
REMARK 465     ARG A    36                                                      
REMARK 465     GLY A    37                                                      
REMARK 465     SER A    38                                                      
REMARK 465     HIS A    39                                                      
REMARK 465     HIS A    40                                                      
REMARK 465     HIS A    41                                                      
REMARK 465     HIS A    42                                                      
REMARK 465     HIS A    43                                                      
REMARK 465     HIS A    44                                                      
REMARK 465     GLY A    45                                                      
REMARK 465     SER A    46                                                      
REMARK 465     LYS A   305                                                      
REMARK 465     LEU A   306                                                      
REMARK 465     ASN A   307                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    HOH A   553     O    HOH A   554     4545     2.19            
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    SER A 176     -114.67     59.84                                   
REMARK 500    THR A 199       62.64     29.58                                   
REMARK 500    HIS A 230      -84.93   -121.76                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              CA A 401  CA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 SER A  76   O                                                      
REMARK 620 2 ALA A  78   O    94.2                                              
REMARK 620 3 PHE A  81   O    95.8  69.7                                        
REMARK 620 4 HOH A 518   O   172.7  78.7  83.4                                  
REMARK 620 5 HOH A 538   O   102.4 102.7 160.8  77.8                            
REMARK 620 N                    1     2     3     4                             
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue CA A 401                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue CL A 402                  
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4WFI   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4WFK   RELATED DB: PDB                                   
DBREF  4WFJ A   47   304  UNP    W0TJ64   W0TJ64_9PSEU    47    304             
SEQADV 4WFJ MET A   35  UNP  W0TJ64              EXPRESSION TAG                 
SEQADV 4WFJ ARG A   36  UNP  W0TJ64              EXPRESSION TAG                 
SEQADV 4WFJ GLY A   37  UNP  W0TJ64              EXPRESSION TAG                 
SEQADV 4WFJ SER A   38  UNP  W0TJ64              EXPRESSION TAG                 
SEQADV 4WFJ HIS A   39  UNP  W0TJ64              EXPRESSION TAG                 
SEQADV 4WFJ HIS A   40  UNP  W0TJ64              EXPRESSION TAG                 
SEQADV 4WFJ HIS A   41  UNP  W0TJ64              EXPRESSION TAG                 
SEQADV 4WFJ HIS A   42  UNP  W0TJ64              EXPRESSION TAG                 
SEQADV 4WFJ HIS A   43  UNP  W0TJ64              EXPRESSION TAG                 
SEQADV 4WFJ HIS A   44  UNP  W0TJ64              EXPRESSION TAG                 
SEQADV 4WFJ GLY A   45  UNP  W0TJ64              EXPRESSION TAG                 
SEQADV 4WFJ SER A   46  UNP  W0TJ64              EXPRESSION TAG                 
SEQADV 4WFJ PRO A  226  UNP  W0TJ64    SER   226 ENGINEERED MUTATION            
SEQADV 4WFJ LYS A  305  UNP  W0TJ64              EXPRESSION TAG                 
SEQADV 4WFJ LEU A  306  UNP  W0TJ64              EXPRESSION TAG                 
SEQADV 4WFJ ASN A  307  UNP  W0TJ64              EXPRESSION TAG                 
SEQRES   1 A  273  MET ARG GLY SER HIS HIS HIS HIS HIS HIS GLY SER ASN          
SEQRES   2 A  273  PRO TYR GLU ARG GLY PRO ASP PRO THR GLU ASP SER ILE          
SEQRES   3 A  273  GLU ALA ILE ARG GLY PRO PHE SER VAL ALA THR GLU ARG          
SEQRES   4 A  273  VAL SER SER PHE ALA SER GLY PHE GLY GLY GLY THR ILE          
SEQRES   5 A  273  TYR TYR PRO ARG GLU THR ASP GLU GLY THR PHE GLY ALA          
SEQRES   6 A  273  VAL ALA VAL ALA PRO GLY PHE THR ALA SER GLN GLY SER          
SEQRES   7 A  273  MET SER TRP TYR GLY GLU ARG VAL ALA SER GLN GLY PHE          
SEQRES   8 A  273  ILE VAL PHE THR ILE ASP THR ASN THR ARG LEU ASP GLN          
SEQRES   9 A  273  PRO GLY GLN ARG GLY ARG GLN LEU LEU ALA ALA LEU ASP          
SEQRES  10 A  273  TYR LEU VAL GLU ARG SER ASP ARG LYS VAL ARG GLU ARG          
SEQRES  11 A  273  LEU ASP PRO ASN ARG LEU ALA VAL MET GLY HIS SER MET          
SEQRES  12 A  273  GLY GLY GLY GLY SER LEU GLU ALA THR VAL MET ARG PRO          
SEQRES  13 A  273  SER LEU LYS ALA SER ILE PRO LEU THR PRO TRP ASN LEU          
SEQRES  14 A  273  ASP LYS THR TRP GLY GLN VAL GLN VAL PRO THR PHE ILE          
SEQRES  15 A  273  ILE GLY ALA GLU LEU ASP THR ILE ALA PRO VAL ARG THR          
SEQRES  16 A  273  HIS ALA LYS PRO PHE TYR GLU SER LEU PRO SER SER LEU          
SEQRES  17 A  273  PRO LYS ALA TYR MET GLU LEU ASP GLY ALA THR HIS PHE          
SEQRES  18 A  273  ALA PRO ASN ILE PRO ASN THR THR ILE ALA LYS TYR VAL          
SEQRES  19 A  273  ILE SER TRP LEU LYS ARG PHE VAL ASP GLU ASP THR ARG          
SEQRES  20 A  273  TYR SER GLN PHE LEU CYS PRO ASN PRO THR ASP ARG ALA          
SEQRES  21 A  273  ILE GLU GLU TYR ARG SER THR CYS PRO TYR LYS LEU ASN          
HET     CA  A 401       1                                                       
HET     CL  A 402       1                                                       
HETNAM      CA CALCIUM ION                                                      
HETNAM      CL CHLORIDE ION                                                     
FORMUL   2   CA    CA 2+                                                        
FORMUL   3   CL    CL 1-                                                        
FORMUL   4  HOH   *145(H2 O)                                                    
HELIX    1 AA1 ASP A   58  ALA A   62  5                                   5    
HELIX    2 AA2 SER A  109  MET A  113  5                                   5    
HELIX    3 AA3 SER A  114  SER A  122  1                                   9    
HELIX    4 AA4 GLN A  138  ARG A  156  1                                  19    
HELIX    5 AA5 ASP A  158  GLU A  163  1                                   6    
HELIX    6 AA6 SER A  176  ARG A  189  1                                  14    
HELIX    7 AA7 HIS A  230  LEU A  238  1                                   9    
HELIX    8 AA8 PHE A  255  ILE A  259  5                                   5    
HELIX    9 AA9 ASN A  261  ASP A  277  1                                  17    
HELIX   10 AB1 ASP A  279  ARG A  281  5                                   3    
HELIX   11 AB2 TYR A  282  CYS A  287  1                                   6    
SHEET    1 AA1 6 VAL A  69  VAL A  74  0                                        
SHEET    2 AA1 6 GLY A  84  PRO A  89 -1  O  GLY A  84   N  VAL A  74           
SHEET    3 AA1 6 ILE A 126  ILE A 130 -1  O  VAL A 127   N  TYR A  87           
SHEET    4 AA1 6 PHE A  97  ALA A 103  1  N  VAL A 102   O  PHE A 128           
SHEET    5 AA1 6 LEU A 165  HIS A 175  1  O  ASP A 166   N  PHE A  97           
SHEET    6 AA1 6 ALA A 194  LEU A 198  1  O  LEU A 198   N  GLY A 174           
SHEET    1 AA2 3 THR A 214  ALA A 219  0                                        
SHEET    2 AA2 3 LYS A 244  LEU A 249  1  O  MET A 247   N  GLY A 218           
SHEET    3 AA2 3 ILE A 295  SER A 300 -1  O  GLU A 297   N  GLU A 248           
SSBOND   1 CYS A  287    CYS A  302                          1555   1555  2.04  
LINK         O   SER A  76                CA    CA A 401     1555   1555  2.81  
LINK         O   ALA A  78                CA    CA A 401     1555   1555  2.56  
LINK         O   PHE A  81                CA    CA A 401     1555   1555  2.74  
LINK        CA    CA A 401                 O   HOH A 518     1555   1555  2.92  
LINK        CA    CA A 401                 O   HOH A 538     1555   4545  2.69  
CISPEP   1 CYS A  287    PRO A  288          0        -0.38                     
CISPEP   2 CYS A  302    PRO A  303          0        -0.26                     
SITE     1 AC1  6 SER A  76  ALA A  78  PHE A  81  ASN A 133                    
SITE     2 AC1  6 HOH A 518  HOH A 538                                          
SITE     1 AC2  6 ALA A 219  GLU A 220  ASP A 222  PRO A 226                    
SITE     2 AC2  6 VAL A 227  PRO A 288                                          
CRYST1   54.560   65.840   70.080  90.00  90.00  90.00 P 21 21 21    4          
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      0.018328  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.015188  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.014269        0.00000                         
TER    2011      TYR A 304                                                      
MASTER      283    0    2   11    9    0    4    6 2157    1    7   21          
END                                                                             

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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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