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LongText Report for: 7v8w-pdb

Name Class
7v8w-pdb
HEADER    HYDROLASE                               23-AUG-21   7V8W              
TITLE     CRYSTAL STRUCTURE OF PSEST3 COMPLEXED WITH MALONATE                   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: ESTERASE;                                                  
COMPND   3 CHAIN: A;                                                            
COMPND   4 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: PAENIBACILLUS SP.;                              
SOURCE   3 ORGANISM_TAXID: 58172;                                               
SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   5 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    ESTERASES, HYDROLASE                                                  
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.SON,H.KIM,H.W.KIM                                                   
REVDAT   1   31-AUG-22 7V8W    0                                                
JRNL        AUTH   J.SON,H.W.KIM                                                
JRNL        TITL   CRYSTAL STRUCTURE OF PSEST3 WILD-TYPE                        
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.80 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.18.2_3874                                   
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) : 1.80                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 45.61                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.490                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 100.0                          
REMARK   3   NUMBER OF REFLECTIONS             : 48026                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.195                           
REMARK   3   R VALUE            (WORKING SET) : 0.194                           
REMARK   3   FREE R VALUE                     : 0.217                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.160                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2000                            
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 45.6100 -  4.3400    1.00     3582   155  0.1577 0.1727        
REMARK   3     2  4.3300 -  3.4400    1.00     3365   147  0.1644 0.1617        
REMARK   3     3  3.4400 -  3.0100    1.00     3323   144  0.1911 0.2222        
REMARK   3     4  3.0100 -  2.7300    1.00     3299   144  0.2062 0.2400        
REMARK   3     5  2.7300 -  2.5400    1.00     3290   142  0.2031 0.2660        
REMARK   3     6  2.5400 -  2.3900    1.00     3266   143  0.1989 0.2362        
REMARK   3     7  2.3900 -  2.2700    1.00     3238   140  0.2005 0.2559        
REMARK   3     8  2.2700 -  2.1700    1.00     3260   142  0.2052 0.2432        
REMARK   3     9  2.1700 -  2.0800    1.00     3254   141  0.2179 0.2250        
REMARK   3    10  2.0800 -  2.0100    1.00     3229   140  0.2269 0.2542        
REMARK   3    11  2.0100 -  1.9500    1.00     3211   140  0.2404 0.2745        
REMARK   3    12  1.9500 -  1.8900    1.00     3241   141  0.2715 0.2864        
REMARK   3    13  1.8900 -  1.8400    1.00     3241   141  0.2971 0.3480        
REMARK   3    14  1.8400 -  1.8000    1.00     3227   140  0.3278 0.3608        
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)     : 0.200            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 21.240           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 33.19                          
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 7V8W COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 27-AUG-21.                  
REMARK 100 THE DEPOSITION ID IS D_1300024279.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 20-NOV-20                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : PAL/PLS                            
REMARK 200  BEAMLINE                       : 5C (4A)                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97942                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS EIGER X 9M                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 48081                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.800                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 33.50                              
REMARK 200  R MERGE                    (I) : 0.06100                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 5.3000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.80                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.83                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 22.10                              
REMARK 200  R MERGE FOR SHELL          (I) : 0.54400                            
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: PHENIX                                                
REMARK 200 STARTING MODEL: 7V8U                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 70.84                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 4.22                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 1.1 M MALONIC ACID, 0.15 M AMMONIUM      
REMARK 280  CITRATE TRIBASIC, 0.072 M SUCCINIC ACID, 0.18 M DL-MALIC ACID,      
REMARK 280  0.24 M SODIUM ACETATE, 0.3 M SODIUM FORMATE, 0.096 M AMMONIUM       
REMARK 280  TARTRATE DIBASIC, PH 7.0, VAPOR DIFFUSION, SITTING DROP,            
REMARK 280  TEMPERATURE 296K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 41 3 2                         
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       5555   Z,X,Y                                                   
REMARK 290       6555   Z+1/2,-X+1/2,-Y                                         
REMARK 290       7555   -Z+1/2,-X,Y+1/2                                         
REMARK 290       8555   -Z,X+1/2,-Y+1/2                                         
REMARK 290       9555   Y,Z,X                                                   
REMARK 290      10555   -Y,Z+1/2,-X+1/2                                         
REMARK 290      11555   Y+1/2,-Z+1/2,-X                                         
REMARK 290      12555   -Y+1/2,-Z,X+1/2                                         
REMARK 290      13555   Y+3/4,X+1/4,-Z+1/4                                      
REMARK 290      14555   -Y+3/4,-X+3/4,-Z+3/4                                    
REMARK 290      15555   Y+1/4,-X+1/4,Z+3/4                                      
REMARK 290      16555   -Y+1/4,X+3/4,Z+1/4                                      
REMARK 290      17555   X+3/4,Z+1/4,-Y+1/4                                      
REMARK 290      18555   -X+1/4,Z+3/4,Y+1/4                                      
REMARK 290      19555   -X+3/4,-Z+3/4,-Y+3/4                                    
REMARK 290      20555   X+1/4,-Z+1/4,Y+3/4                                      
REMARK 290      21555   Z+3/4,Y+1/4,-X+1/4                                      
REMARK 290      22555   Z+1/4,-Y+1/4,X+3/4                                      
REMARK 290      23555   -Z+1/4,Y+3/4,X+1/4                                      
REMARK 290      24555   -Z+3/4,-Y+3/4,-X+3/4                                    
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       72.12150            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       72.12150            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       72.12150            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       72.12150            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       72.12150            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       72.12150            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY2   5  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY1   6  0.000000  0.000000  1.000000       72.12150            
REMARK 290   SMTRY2   6 -1.000000  0.000000  0.000000       72.12150            
REMARK 290   SMTRY3   6  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY1   7  0.000000  0.000000 -1.000000       72.12150            
REMARK 290   SMTRY2   7 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  1.000000  0.000000       72.12150            
REMARK 290   SMTRY1   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY2   8  1.000000  0.000000  0.000000       72.12150            
REMARK 290   SMTRY3   8  0.000000 -1.000000  0.000000       72.12150            
REMARK 290   SMTRY1   9  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   9  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY3   9  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  10  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2  10  0.000000  0.000000  1.000000       72.12150            
REMARK 290   SMTRY3  10 -1.000000  0.000000  0.000000       72.12150            
REMARK 290   SMTRY1  11  0.000000  1.000000  0.000000       72.12150            
REMARK 290   SMTRY2  11  0.000000  0.000000 -1.000000       72.12150            
REMARK 290   SMTRY3  11 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY1  12  0.000000 -1.000000  0.000000       72.12150            
REMARK 290   SMTRY2  12  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY3  12  1.000000  0.000000  0.000000       72.12150            
REMARK 290   SMTRY1  13  0.000000  1.000000  0.000000      108.18225            
REMARK 290   SMTRY2  13  1.000000  0.000000  0.000000       36.06075            
REMARK 290   SMTRY3  13  0.000000  0.000000 -1.000000       36.06075            
REMARK 290   SMTRY1  14  0.000000 -1.000000  0.000000      108.18225            
REMARK 290   SMTRY2  14 -1.000000  0.000000  0.000000      108.18225            
REMARK 290   SMTRY3  14  0.000000  0.000000 -1.000000      108.18225            
REMARK 290   SMTRY1  15  0.000000  1.000000  0.000000       36.06075            
REMARK 290   SMTRY2  15 -1.000000  0.000000  0.000000       36.06075            
REMARK 290   SMTRY3  15  0.000000  0.000000  1.000000      108.18225            
REMARK 290   SMTRY1  16  0.000000 -1.000000  0.000000       36.06075            
REMARK 290   SMTRY2  16  1.000000  0.000000  0.000000      108.18225            
REMARK 290   SMTRY3  16  0.000000  0.000000  1.000000       36.06075            
REMARK 290   SMTRY1  17  1.000000  0.000000  0.000000      108.18225            
REMARK 290   SMTRY2  17  0.000000  0.000000  1.000000       36.06075            
REMARK 290   SMTRY3  17  0.000000 -1.000000  0.000000       36.06075            
REMARK 290   SMTRY1  18 -1.000000  0.000000  0.000000       36.06075            
REMARK 290   SMTRY2  18  0.000000  0.000000  1.000000      108.18225            
REMARK 290   SMTRY3  18  0.000000  1.000000  0.000000       36.06075            
REMARK 290   SMTRY1  19 -1.000000  0.000000  0.000000      108.18225            
REMARK 290   SMTRY2  19  0.000000  0.000000 -1.000000      108.18225            
REMARK 290   SMTRY3  19  0.000000 -1.000000  0.000000      108.18225            
REMARK 290   SMTRY1  20  1.000000  0.000000  0.000000       36.06075            
REMARK 290   SMTRY2  20  0.000000  0.000000 -1.000000       36.06075            
REMARK 290   SMTRY3  20  0.000000  1.000000  0.000000      108.18225            
REMARK 290   SMTRY1  21  0.000000  0.000000  1.000000      108.18225            
REMARK 290   SMTRY2  21  0.000000  1.000000  0.000000       36.06075            
REMARK 290   SMTRY3  21 -1.000000  0.000000  0.000000       36.06075            
REMARK 290   SMTRY1  22  0.000000  0.000000  1.000000       36.06075            
REMARK 290   SMTRY2  22  0.000000 -1.000000  0.000000       36.06075            
REMARK 290   SMTRY3  22  1.000000  0.000000  0.000000      108.18225            
REMARK 290   SMTRY1  23  0.000000  0.000000 -1.000000       36.06075            
REMARK 290   SMTRY2  23  0.000000  1.000000  0.000000      108.18225            
REMARK 290   SMTRY3  23  1.000000  0.000000  0.000000       36.06075            
REMARK 290   SMTRY1  24  0.000000  0.000000 -1.000000      108.18225            
REMARK 290   SMTRY2  24  0.000000 -1.000000  0.000000      108.18225            
REMARK 290   SMTRY3  24 -1.000000  0.000000  0.000000      108.18225            
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: 270 ANGSTROM**2                           
REMARK 350 SURFACE AREA OF THE COMPLEX: 11620 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -5.0 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 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 A 420  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 457  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 548  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     MET A     1                                                      
REMARK 465     GLY A     2                                                      
REMARK 465     ASN A     3                                                      
REMARK 465     GLU A   259                                                      
REMARK 465     HIS A   260                                                      
REMARK 465     HIS A   261                                                      
REMARK 465     HIS A   262                                                      
REMARK 465     HIS A   263                                                      
REMARK 465     HIS A   264                                                      
REMARK 465     HIS A   265                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    HOH A   532     O    HOH A   542              2.00            
REMARK 500   O    HOH A   546     O    HOH A   550              2.03            
REMARK 500   O    HOH A   540     O    HOH A   552              2.16            
REMARK 500   O    HOH A   462     O    HOH A   519              2.16            
REMARK 500   O    HOH A   545     O    HOH A   561              2.18            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
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   411     O    HOH A   529    16545     1.89            
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    LEU A  15     -166.57   -102.68                                   
REMARK 500    ASN A  17     -125.52     54.21                                   
REMARK 500    ASP A  30     -165.93   -162.92                                   
REMARK 500    SER A 128     -117.14     55.23                                   
REMARK 500    ALA A 159       15.98     54.46                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
DBREF  7V8W A    1   265  PDB    7V8W     7V8W             1    265             
SEQRES   1 A  265  MET GLY ASN ALA VAL VAL VAL LYS LYS ASP PHE ARG ILE          
SEQRES   2 A  265  ASP LEU GLU ASN GLU LEU PHE ILE ARG GLY GLU VAL THR          
SEQRES   3 A  265  LEU VAL GLU ASP GLN ILE LYS LYS PRO VAL LEU VAL ILE          
SEQRES   4 A  265  SER HIS GLY PHE ARG GLY TYR LYS ASP TRP GLY PHE TRP          
SEQRES   5 A  265  PRO TYR VAL ALA ALA TRP PHE ALA GLU ARG GLY PHE TYR          
SEQRES   6 A  265  VAL VAL HIS PHE ASP PHE SER ARG VAL GLY ALA LEU ASN          
SEQRES   7 A  265  SER GLY ALA ASP GLU ALA SER VAL GLN LYS LEU SER THR          
SEQRES   8 A  265  VAL SER ARG GLU LEU SER ASP LEU ASP ALA ILE LEU SER          
SEQRES   9 A  265  ASN LEU ARG GLU HIS ARG LEU PRO LEU ALA GLU GLN ALA          
SEQRES  10 A  265  GLU THR GLU ARG ILE SER LEU LEU GLY HIS SER ARG ALA          
SEQRES  11 A  265  GLY GLY SER ASN ILE ILE PHE ALA ALA GLU HIS SER TYR          
SEQRES  12 A  265  ILE GLY SER VAL ILE ALA TRP ASN GLY GLY PRO PRO PRO          
SEQRES  13 A  265  LYS ALA ALA ALA GLY ASN PRO ASN PRO PHE ILE ASN ASP          
SEQRES  14 A  265  ASP VAL GLU HIS ASN LYS GLN ARG PHE ASP THR ALA ARG          
SEQRES  15 A  265  LEU LEU ALA SER LEU THR ALA PRO VAL LEU ILE ILE GLN          
SEQRES  16 A  265  GLY GLY LYS ASP ARG GLU ALA LEU LEU GLU GLY GLN GLN          
SEQRES  17 A  265  LEU LEU LYS GLU ALA ALA PRO ASN GLN THR TYR ILE SER          
SEQRES  18 A  265  ILE PRO ASP ALA ASP HIS SER PHE GLY GLY GLU HIS PRO          
SEQRES  19 A  265  PHE HIS HIS THR THR PRO TYR LEU GLU GLU ALA LEU GLU          
SEQRES  20 A  265  VAL THR HIS SER PHE ILE THR LYS HIS TYR LEU GLU HIS          
SEQRES  21 A  265  HIS HIS HIS HIS HIS                                          
HET    MLA  A 301       7                                                       
HET    EDO  A 302       4                                                       
HET    ACT  A 303       4                                                       
HET    ACT  A 304       4                                                       
HETNAM     MLA MALONIC ACID                                                     
HETNAM     EDO 1,2-ETHANEDIOL                                                   
HETNAM     ACT ACETATE ION                                                      
HETSYN     MLA DICARBOXYLIC ACID C3; PROPANEDIOLIC ACID;                        
HETSYN   2 MLA  METHANEDICARBOXYLIC ACID                                        
HETSYN     EDO ETHYLENE GLYCOL                                                  
FORMUL   2  MLA    C3 H4 O4                                                     
FORMUL   3  EDO    C2 H6 O2                                                     
FORMUL   4  ACT    2(C2 H3 O2 1-)                                               
FORMUL   6  HOH   *167(H2 O)                                                    
HELIX    1 AA1 PHE A   51  ARG A   62  1                                  12    
HELIX    2 AA2 PHE A   71  SER A   79  1                                   9    
HELIX    3 AA3 ASP A   82  LEU A   89  1                                   8    
HELIX    4 AA4 THR A   91  GLU A  108  1                                  18    
HELIX    5 AA5 LEU A  113  GLU A  115  5                                   3    
HELIX    6 AA6 SER A  128  GLU A  140  1                                  13    
HELIX    7 AA7 ASN A  164  HIS A  173  1                                  10    
HELIX    8 AA8 ASP A  179  LEU A  187  1                                   9    
HELIX    9 AA9 ARG A  200  ALA A  214  1                                  15    
HELIX   10 AB1 THR A  239  HIS A  256  1                                  18    
SHEET    1 AA1 8 VAL A   6  ASP A  14  0                                        
SHEET    2 AA1 8 PHE A  20  VAL A  28 -1  O  LEU A  27   N  VAL A   7           
SHEET    3 AA1 8 TYR A  65  PHE A  69 -1  O  VAL A  66   N  THR A  26           
SHEET    4 AA1 8 LYS A  34  SER A  40  1  N  ILE A  39   O  VAL A  67           
SHEET    5 AA1 8 ALA A 117  HIS A 127  1  O  GLU A 118   N  LYS A  34           
SHEET    6 AA1 8 ILE A 144  TRP A 150  1  O  TRP A 150   N  GLY A 126           
SHEET    7 AA1 8 VAL A 191  LYS A 198  1  O  ILE A 194   N  ALA A 149           
SHEET    8 AA1 8 THR A 218  ASP A 226  1  O  ILE A 220   N  ILE A 193           
CISPEP   1 HIS A  233    PRO A  234          0        -6.47                     
CRYST1  144.243  144.243  144.243  90.00  90.00  90.00 P 41 3 2     24          
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      0.006933  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.006933  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.006933        0.00000                         
TER    2012      LEU A 258                                                      
MASTER      370    0    4   10    8    0    0    6 2197    1   19   21          
END                                                                             

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Please cite: Lenfant 2013 Nucleic.Acids.Res. or Marchot Chatonnet 2012 Prot.Pept Lett.
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