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LongText Report for: 7vmd-pdb

Name Class
7vmd-pdb
HEADER    HYDROLASE                               08-OCT-21   7VMD              
TITLE     CRYSTAL STRUCTURE OF A HYDROLASES PLE628 FROM MARINE MICROBIAL        
TITLE    2 CONSORTIUM                                                           
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HYDROLASE PLE628;                                          
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES;                                                     
COMPND   5 OTHER_DETAILS: SEQUENCE HAS BEEN DEPOSITED TO GENBANK WITH ACCESSION 
COMPND   6 NUMBER OK558824.                                                     
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: UNCLASSIFIED MARINOBACTER;                      
SOURCE   3 ORGANISM_TAXID: 83889;                                               
SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   5 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   6 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   7 EXPRESSION_SYSTEM_PLASMID: PET-32A                                   
KEYWDS    DEGRADATION, HYDROLASE                                                
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    P.WU,Y.P.ZHAO,Z.S.LI,M.C.INGRID,P.LARA,J.GAO,X.HAN,Q.LI,O.BASAK,      
AUTHOR   2 W.D.LIU,R.WEI                                                        
REVDAT   1   24-AUG-22 7VMD    0                                                
JRNL        AUTH   I.E.MEYER CIFUENTES,P.WU,Y.ZHAO,W.LIU,M.NEUMANN-SCHAAL,      
JRNL        AUTH 2 L.PFAFF,J.BARYS,Z.LI,J.GAO,X.HAN,U.T.BORNSCHEUER,R.WEI,      
JRNL        AUTH 3 B.OZTURK                                                     
JRNL        TITL   MOLECULAR AND BIOCHEMICAL DIFFERENCES OF THE TANDEM AND      
JRNL        TITL 2 COLD-ADAPTED PET HYDROLASES PLE628 AND PLE629, ISOLATED FROM 
JRNL        TITL 3 A MARINE MICROBIAL CONSORTIUM.                               
JRNL        REF    FRONT BIOENG BIOTECHNOL       V.  10 30140 2022              
JRNL        REFN                   ISSN 2296-4185                               
JRNL        PMID   35935485                                                     
JRNL        DOI    10.3389/FBIOE.2022.930140                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.69 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.19.2_4158                                   
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) : 1.69                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 25.97                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.360                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 26572                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.156                           
REMARK   3   R VALUE            (WORKING SET) : 0.154                           
REMARK   3   FREE R VALUE                     : 0.186                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1329                            
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 25.9700 -  3.5000    1.00     2981   157  0.1437 0.1575        
REMARK   3     2  3.5000 -  2.7800    1.00     2845   150  0.1432 0.1735        
REMARK   3     3  2.7800 -  2.4300    1.00     2811   148  0.1527 0.1673        
REMARK   3     4  2.4300 -  2.2100    1.00     2814   149  0.1454 0.2099        
REMARK   3     5  2.2100 -  2.0500    1.00     2788   146  0.1482 0.1770        
REMARK   3     6  2.0500 -  1.9300    1.00     2799   147  0.1556 0.2098        
REMARK   3     7  1.9300 -  1.8300    1.00     2767   146  0.1709 0.2086        
REMARK   3     8  1.8300 -  1.7500    1.00     2755   145  0.1955 0.2356        
REMARK   3     9  1.7500 -  1.6900    0.97     2683   141  0.2133 0.2757        
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)     : 0.150            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 17.180           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 13.01                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 15.72                          
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      :   NULL           NULL                                  
REMARK   3   ANGLE     :   NULL           NULL                                  
REMARK   3   CHIRALITY :   NULL           NULL                                  
REMARK   3   PLANARITY :   NULL           NULL                                  
REMARK   3   DIHEDRAL  :   NULL           NULL                                  
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 7VMD COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 14-OCT-21.                  
REMARK 100 THE DEPOSITION ID IS D_1300024960.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 04-JUL-21                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SSRF                               
REMARK 200  BEAMLINE                       : BL17B1                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0                                
REMARK 200  MONOCHROMATOR                  : GRAPHITE                           
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : RAYONIX MX300HE                    
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 26625                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.690                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 30.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.8                               
REMARK 200  DATA REDUNDANCY                : 8.600                              
REMARK 200  R MERGE                    (I) : 0.12400                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 3.6000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.69                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.75                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 7.40                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.62000                            
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: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: 6SBN                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 33.13                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.84                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 20% PEG 8000, 0.2M CALCIUM ACELATE,      
REMARK 280  0.1M SODIUM CACODYLATE, PH 6.5, VAPOR DIFFUSION, SITTING DROP,      
REMARK 280  TEMPERATURE 295K                                                    
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       21.86650            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       40.70450            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       32.27000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       40.70450            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       21.86650            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       32.27000            
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 90 ANGSTROM**2                            
REMARK 350 SURFACE AREA OF THE COMPLEX: 9640 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -10.0 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 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     1                                                      
REMARK 465     GLU A     2                                                      
REMARK 465     LEU A     3                                                      
REMARK 465     GLY A     4                                                      
REMARK 465     THR A     5                                                      
REMARK 465     LEU A     6                                                      
REMARK 465     GLU A     7                                                      
REMARK 465     GLY A     8                                                      
REMARK 465     SER A     9                                                      
REMARK 465     GLU A    10                                                      
REMARK 465     PHE A    11                                                      
REMARK 465     ALA A    12                                                      
REMARK 465     GLY A    13                                                      
REMARK 465     GLY A    14                                                      
REMARK 465     GLY A    15                                                      
REMARK 465     GLY A    16                                                      
REMARK 465     ASP A    17                                                      
REMARK 465     GLY A    18                                                      
REMARK 465     GLY A    19                                                      
REMARK 465     ASP A    20                                                      
REMARK 465     GLY A    21                                                      
REMARK 465     GLY A    22                                                      
REMARK 465     CYS A    23                                                      
REMARK 465     THR A    24                                                      
REMARK 465     SER A    25                                                      
REMARK 465     ASP A    26                                                      
REMARK 465     CYS A    27                                                      
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  83     -167.65    -77.63                                   
REMARK 500    SER A  87       32.63    -87.42                                   
REMARK 500    SER A  91     -157.23   -131.40                                   
REMARK 500    ASP A 116      -85.92   -151.44                                   
REMARK 500    SER A 158     -122.20     68.71                                   
REMARK 500    HIS A 212      -89.22   -129.71                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 763        DISTANCE =  6.38 ANGSTROMS                       
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 301  CA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 GLU A 202   OE1                                                    
REMARK 620 2 ASN A 232   OD1  73.5                                              
REMARK 620 3 ASN A 233   OD1  87.9  82.1                                        
REMARK 620 4 HOH A 453   O   152.1  78.6  86.8                                  
REMARK 620 5 HOH A 501   O    84.2  85.9 167.1  95.5                            
REMARK 620 6 HOH A 630   O    79.6 148.5  80.7 126.3 107.7                      
REMARK 620 7 HOH A 713   O   143.6 137.3 111.6  62.8  80.5  74.0                
REMARK 620 N                    1     2     3     4     5     6                 
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              CA A 302  CA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 THR A 288   O                                                      
REMARK 620 2 PRO A 290   O    75.9                                              
REMARK 620 3 HOH A 424   O   123.4  91.2                                        
REMARK 620 4 HOH A 429   O   114.2 160.9  95.7                                  
REMARK 620 5 HOH A 456   O   148.1  75.9  71.8  89.3                            
REMARK 620 6 HOH A 482   O    83.0  93.0 153.4  73.1  83.8                      
REMARK 620 7 HOH A 623   O    71.1 127.6  75.2  71.5 139.8 121.2                
REMARK 620 N                    1     2     3     4     5     6                 
DBREF  7VMD A    1   293  PDB    7VMD     7VMD             1    293             
SEQRES   1 A  293  MET GLU LEU GLY THR LEU GLU GLY SER GLU PHE ALA GLY          
SEQRES   2 A  293  GLY GLY GLY ASP GLY GLY ASP GLY GLY CYS THR SER ASP          
SEQRES   3 A  293  CYS GLY PHE GLN ARG GLY PRO ASP PRO THR VAL SER PHE          
SEQRES   4 A  293  LEU GLU ALA SER SER GLY PRO TYR SER VAL ARG THR ASP          
SEQRES   5 A  293  ASN VAL SER SER LEU VAL GLY GLY PHE GLY GLY GLY THR          
SEQRES   6 A  293  VAL HIS TYR PRO THR GLY THR THR GLY THR MET ALA ALA          
SEQRES   7 A  293  VAL VAL VAL ILE PRO GLY PHE VAL SER ALA GLU SER SER          
SEQRES   8 A  293  ILE GLU TRP TRP GLY PRO LYS LEU ALA SER TYR GLY PHE          
SEQRES   9 A  293  VAL VAL MET THR ILE ASP THR ASN SER GLY PHE ASP GLN          
SEQRES  10 A  293  PRO PRO SER ARG ALA THR GLN ILE ASN ASN ALA LEU ASP          
SEQRES  11 A  293  TYR LEU LEU GLU GLU ASN ASP SER SER SER SER PRO TYR          
SEQRES  12 A  293  SER GLY MET ILE ASP PRO ASN ARG LEU GLY VAL ILE GLY          
SEQRES  13 A  293  TRP SER MET GLY GLY GLY GLY THR LEU ARG VAL ALA ALA          
SEQRES  14 A  293  GLU GLY ARG ILE GLN ALA ALA ILE PRO LEU ALA PRO TRP          
SEQRES  15 A  293  ASP THR SER SER LEU ARG PHE ARG ASN ILE GLU THR PRO          
SEQRES  16 A  293  THR LEU ILE PHE ALA CYS GLU SER ASP VAL ILE ALA PRO          
SEQRES  17 A  293  VAL GLY SER HIS ALA ASP PRO PHE TYR GLU ALA ILE PRO          
SEQRES  18 A  293  ASP SER THR ASP LYS ALA PHE PHE GLU LEU ASN ASN GLY          
SEQRES  19 A  293  SER HIS TYR CYS GLY ASN GLY GLY ASN SER TYR ASN ASN          
SEQRES  20 A  293  GLU LEU GLY ARG LEU GLY VAL SER TRP MET LYS LEU HIS          
SEQRES  21 A  293  LEU ASP GLN ASP GLN ARG TYR ASN GLN PHE LEU CYS GLY          
SEQRES  22 A  293  PRO ASP HIS GLU ASP GLU TYR ARG ILE SER GLU TYR ARG          
SEQRES  23 A  293  GLY THR CYS PRO TYR LEU GLU                                  
HET     CA  A 301       1                                                       
HET     CA  A 302       1                                                       
HETNAM      CA CALCIUM ION                                                      
FORMUL   2   CA    2(CA 2+)                                                     
FORMUL   4  HOH   *363(H2 O)                                                    
HELIX    1 AA1 THR A   36  ALA A   42  1                                   7    
HELIX    2 AA2 TRP A   94  SER A  101  1                                   8    
HELIX    3 AA3 GLN A  117  ASP A  137  1                                  21    
HELIX    4 AA4 SER A  158  GLY A  171  1                                  14    
HELIX    5 AA5 SER A  186  ARG A  190  5                                   5    
HELIX    6 AA6 PRO A  208  SER A  211  5                                   4    
HELIX    7 AA7 HIS A  212  ILE A  220  1                                   9    
HELIX    8 AA8 TYR A  237  GLY A  241  5                                   5    
HELIX    9 AA9 TYR A  245  ASP A  262  1                                  18    
HELIX   10 AB1 ASP A  264  ARG A  266  5                                   3    
HELIX   11 AB2 TYR A  267  CYS A  272  1                                   6    
HELIX   12 AB3 ASP A  275  GLU A  279  5                                   5    
SHEET    1 AA1 6 VAL A  49  VAL A  54  0                                        
SHEET    2 AA1 6 GLY A  64  PRO A  69 -1  O  GLY A  64   N  VAL A  54           
SHEET    3 AA1 6 VAL A 105  ILE A 109 -1  O  VAL A 106   N  HIS A  67           
SHEET    4 AA1 6 MET A  76  ILE A  82  1  N  VAL A  81   O  MET A 107           
SHEET    5 AA1 6 ILE A 147  TRP A 157  1  O  ILE A 155   N  VAL A  80           
SHEET    6 AA1 6 ALA A 175  LEU A 179  1  O  LEU A 179   N  GLY A 156           
SHEET    1 AA2 3 THR A 196  CYS A 201  0                                        
SHEET    2 AA2 3 LYS A 226  LEU A 231  1  O  LEU A 231   N  ALA A 200           
SHEET    3 AA2 3 ILE A 282  GLY A 287 -1  O  ARG A 286   N  PHE A 228           
SSBOND   1 CYS A  201    CYS A  238                          1555   1555  2.02  
SSBOND   2 CYS A  272    CYS A  289                          1555   1555  2.02  
LINK         OE1 GLU A 202                CA    CA A 301     1555   1555  2.43  
LINK         OD1 ASN A 232                CA    CA A 301     1555   1555  2.29  
LINK         OD1 ASN A 233                CA    CA A 301     1555   1555  2.24  
LINK         O   THR A 288                CA    CA A 302     1555   1555  2.21  
LINK         O   PRO A 290                CA    CA A 302     1555   1555  2.46  
LINK        CA    CA A 301                 O   HOH A 453     1555   1455  2.43  
LINK        CA    CA A 301                 O   HOH A 501     1555   1555  2.40  
LINK        CA    CA A 301                 O   HOH A 630     1555   1555  2.22  
LINK        CA    CA A 301                 O   HOH A 713     1555   1455  2.41  
LINK        CA    CA A 302                 O   HOH A 424     1555   1555  2.33  
LINK        CA    CA A 302                 O   HOH A 429     1555   1555  2.50  
LINK        CA    CA A 302                 O   HOH A 456     1555   1555  2.29  
LINK        CA    CA A 302                 O   HOH A 482     1555   1555  2.23  
LINK        CA    CA A 302                 O   HOH A 623     1555   1555  2.68  
CISPEP   1 CYS A  289    PRO A  290          0        -0.33                     
CRYST1   43.733   64.540   81.409  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      0.022866  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.015494  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.012284        0.00000                         
TER    2027      GLU A 293                                                      
MASTER      299    0    2   12    9    0    0    6 2391    1   20   23          
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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