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LongText Report for: 1J1I-pdb

Name Class
1J1I-pdb
HEADER    HYDROLASE                               05-DEC-02   1J1I              
TITLE     CRYSTAL STRUCTURE OF A HIS-TAGGED SERINE HYDROLASE INVOLVED           
TITLE    2 IN THE CARBAZOLE DEGRADATION (CARC ENZYME)                           
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: META CLEAVAGE COMPOUND HYDROLASE;                          
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: SERINE HYDROLASE INVOLVED IN THE CARBAZOLE                  
COMPND   5 DEGRADATION, CARC;                                                   
COMPND   6 EC: 3.7.1.8;                                                         
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: JANTHINOBACTERIUM;                              
SOURCE   3 ORGANISM_COMMON: BACTERIA;                                           
SOURCE   4 STRAIN: J3;                                                          
SOURCE   5 GENE: CARC;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_COMMON: BACTERIA;                                  
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_VECTOR: PET26B(+);                                 
SOURCE  11 EXPRESSION_SYSTEM_PLASMID: PECJ3                                     
KEYWDS    CARBAZOLE DEGRADATION, META CLEAVAGE PRODUCT HYDROLASE,               
KEYWDS   2 HISTIDINE TAGGED PROTEIN, ALPHA/BETA-HYDROLASE, BETA-                
KEYWDS   3 KETOLASE, DIOXIN, AROMATIC COMPOUNDS, DIBENZOFURAN                   
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    H.HABE,K.MORII,S.FUSHINOBU,J.W.NAM,Y.AYABE,T.YOSHIDA,                 
AUTHOR   2 T.WAKAGI,H.YAMANE,H.NOJIRI,T.OMORI                                   
REVDAT   1   17-JUN-03 1J1I    0                                                
JRNL        AUTH   H.HABE,K.MORII,S.FUSHINOBU,J.W.NAM,Y.AYABE,                  
JRNL        AUTH 2 T.YOSHIDA,T.WAKAGI,H.YAMANE,H.NOJIRI,T.OMORI                 
JRNL        TITL   CRYSTAL STRUCTURE OF A HISTIDINE-TAGGED SERINE               
JRNL        TITL 2 HYDROLASE INVOLVED IN THE CARBAZOLE DEGRADATION              
JRNL        TITL 3 (CARC ENZYME).                                               
JRNL        REF    BIOCHEM.BIOPHYS.RES.COMM.     V. 303   631 2003              
JRNL        REFN   ASTM BBRCA9  US ISSN 0006-291X                               
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   H.NOJIRI,H.TAIRA,K.IWATA,K.MORII,J.W.NAM,T.YOSHIDA,          
REMARK   1  AUTH 2 H.HABE,S.NAKAMURA,K.SHIMIZU,H.YAMANE,T.OMORI                 
REMARK   1  TITL   THE C-C BOND HYDROLASE FROM A CARBAZOLE-DEGRADER             
REMARK   1  REF    TO BE PUBLISHED                                              
REMARK   1  REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION. 1.86 ANGSTROMS.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.1                                              
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,             
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : ENGH & HUBER                                    
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.86                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 32.57                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   OUTLIER CUTOFF HIGH (RMS(ABS(F))) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 99.1                           
REMARK   3   NUMBER OF REFLECTIONS             : 30496                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE            (WORKING SET) : 0.215                           
REMARK   3   FREE R VALUE                     : 0.248                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1534                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.006                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 6                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.86                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.98                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 98.90                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 4698                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2750                       
REMARK   3   BIN FREE R VALUE                    : 0.3000                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 5.50                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 274                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.018                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2021                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 174                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 26.10                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 29.70                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 1.42000                                              
REMARK   3    B22 (A**2) : 1.42000                                              
REMARK   3    B33 (A**2) : -2.84000                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.23                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.16                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.27                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.20                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.006                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.30                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 22.80                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.67                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : RESTRAINED                                
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 2.530 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 3.240 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 4.130 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 5.700 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.36                                                 
REMARK   3   BSOL        : 49.21                                                
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : PROTEIN_REP.PARAM                              
REMARK   3  PARAMETER FILE  2  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  3  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : WATER.TOP                                      
REMARK   3  TOPOLOGY FILE  3   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1J1I COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998                       
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 12-DEC-2002.                
REMARK 100 THE RCSB ID CODE IS RCSB005512.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 14-DEC-2000                        
REMARK 200  TEMPERATURE           (KELVIN) : 100.0                              
REMARK 200  PH                             : 5.00                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU ULTRAX18                    
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : YALE MIRRORS                       
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS IV++                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : CRYSTALCLEAR 1.3                   
REMARK 200  DATA SCALING SOFTWARE          : CRYSTALCLEAR 1.3                   
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 30496                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.860                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 33.220                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.2                               
REMARK 200  DATA REDUNDANCY                : 4.600                              
REMARK 200  R MERGE                    (I) : 0.07300                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 6.8000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.86                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.93                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.60                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.28600                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : 2.400                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: PDB ENTRY 1IUP                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 57.5                                      
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.92                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG 6000, CITRATE, PH 5.0, VAPOR         
REMARK 280  DIFFUSION, HANGING DROP, TEMPERATURE 293K                           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 4 2 2                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z                                                 
REMARK 290       3555   -Y,X,Z                                                  
REMARK 290       4555   Y,-X,Z                                                  
REMARK 290       5555   -X,Y,-Z                                                 
REMARK 290       6555   X,-Y,-Z                                                 
REMARK 290       7555   Y,X,-Z                                                  
REMARK 290       8555   -Y,-X,-Z                                                
REMARK 290       9555   1/2+X,1/2+Y,1/2+Z                                       
REMARK 290      10555   1/2-X,1/2-Y,1/2+Z                                       
REMARK 290      11555   1/2-Y,1/2+X,1/2+Z                                       
REMARK 290      12555   1/2+Y,1/2-X,1/2+Z                                       
REMARK 290      13555   1/2-X,1/2+Y,1/2-Z                                       
REMARK 290      14555   1/2+X,1/2-Y,1/2-Z                                       
REMARK 290      15555   1/2+Y,1/2+X,1/2-Z                                       
REMARK 290      16555   1/2-Y,1/2-X,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        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   9  1.000000  0.000000  0.000000       65.13400            
REMARK 290   SMTRY2   9  0.000000  1.000000  0.000000       65.13400            
REMARK 290   SMTRY3   9  0.000000  0.000000  1.000000       42.24550            
REMARK 290   SMTRY1  10 -1.000000  0.000000  0.000000       65.13400            
REMARK 290   SMTRY2  10  0.000000 -1.000000  0.000000       65.13400            
REMARK 290   SMTRY3  10  0.000000  0.000000  1.000000       42.24550            
REMARK 290   SMTRY1  11  0.000000 -1.000000  0.000000       65.13400            
REMARK 290   SMTRY2  11  1.000000  0.000000  0.000000       65.13400            
REMARK 290   SMTRY3  11  0.000000  0.000000  1.000000       42.24550            
REMARK 290   SMTRY1  12  0.000000  1.000000  0.000000       65.13400            
REMARK 290   SMTRY2  12 -1.000000  0.000000  0.000000       65.13400            
REMARK 290   SMTRY3  12  0.000000  0.000000  1.000000       42.24550            
REMARK 290   SMTRY1  13 -1.000000  0.000000  0.000000       65.13400            
REMARK 290   SMTRY2  13  0.000000  1.000000  0.000000       65.13400            
REMARK 290   SMTRY3  13  0.000000  0.000000 -1.000000       42.24550            
REMARK 290   SMTRY1  14  1.000000  0.000000  0.000000       65.13400            
REMARK 290   SMTRY2  14  0.000000 -1.000000  0.000000       65.13400            
REMARK 290   SMTRY3  14  0.000000  0.000000 -1.000000       42.24550            
REMARK 290   SMTRY1  15  0.000000  1.000000  0.000000       65.13400            
REMARK 290   SMTRY2  15  1.000000  0.000000  0.000000       65.13400            
REMARK 290   SMTRY3  15  0.000000  0.000000 -1.000000       42.24550            
REMARK 290   SMTRY1  16  0.000000 -1.000000  0.000000       65.13400            
REMARK 290   SMTRY2  16 -1.000000  0.000000  0.000000       65.13400            
REMARK 290   SMTRY3  16  0.000000  0.000000 -1.000000       42.24550            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT             
REMARK 300 WHICH CONSISTS OF 1 CHAIN(S). SEE REMARK 350 FOR                     
REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S).                
REMARK 350                                                                      
REMARK 350 GENERATING THE BIOMOLECULE                                           
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 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   2  0.000000 -1.000000  0.000000       65.13400            
REMARK 350   BIOMT2   2 -1.000000  0.000000  0.000000       65.13400            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000       42.24550            
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     LEU A     2                                                      
REMARK 465     ASN A     3                                                      
REMARK 465     LYS A     4                                                      
REMARK 465     ALA A     5                                                      
REMARK 465     GLU A     6                                                      
REMARK 465     GLN A     7                                                      
REMARK 465     ILE A     8                                                      
REMARK 465     SER A     9                                                      
REMARK 465     GLU A    10                                                      
REMARK 465     LYS A    11                                                      
REMARK 465     SER A    12                                                      
REMARK 465     GLU A    13                                                      
REMARK 465     ARG A    14                                                      
REMARK 465     ILE A   146                                                      
REMARK 465     HIS A   147                                                      
REMARK 465     GLU A   148                                                      
REMARK 465     ASP A   149                                                      
REMARK 465     LEU A   150                                                      
REMARK 465     ARG A   151                                                      
REMARK 465     PRO A   152                                                      
REMARK 465     ILE A   153                                                      
REMARK 465     ILE A   154                                                      
REMARK 465     ASN A   155                                                      
REMARK 465     VAL A   283                                                      
REMARK 465     ASP A   284                                                      
REMARK 465     ILE A   285                                                      
REMARK 465     THR A   286                                                      
REMARK 465     PRO A   287                                                      
REMARK 465     ALA A   288                                                      
REMARK 465     ALA A   289                                                      
REMARK 465     ALA A   290                                                      
REMARK 465     HIS A   291                                                      
REMARK 465     HIS A   292                                                      
REMARK 465     HIS A   293                                                      
REMARK 465     HIS A   294                                                      
REMARK 465     HIS A   295                                                      
REMARK 465     HIS A   296                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),F6.3)                  
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: ENGH AND HUBER, 1991                                
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    TYR A 156   N     TYR A 156   CA     0.035                        
REMARK 500    PRO A 257   CG    PRO A 257   CD     0.034                        
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: ENGH AND HUBER, 1991                                
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    SER A  51   N   -  CA  -  C   ANGL. DEV. =  9.4 DEGREES           
REMARK 500    TRP A  55   N   -  CA  -  C   ANGL. DEV. =  8.8 DEGREES           
REMARK 500    ARG A  67   N   -  CA  -  C   ANGL. DEV. = -9.0 DEGREES           
REMARK 500    GLU A 145   N   -  CA  -  C   ANGL. DEV. =-23.9 DEGREES           
REMARK 500    TRP A 252   N   -  CA  -  C   ANGL. DEV. = -8.0 DEGREES           
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  M RES CSSEQI        PSI       PHI                                   
REMARK 500    SER A 114     -115.42     39.04                                   
DBREF  1J1I A    1   284  GB     28201210 BAC56745         1    284             
SEQADV 1J1I TYR A   16  GB   28201210  PHE    16 CLONING ARTIFACT               
SEQADV 1J1I ILE A  285  GB   28201210            HIS TAG                        
SEQADV 1J1I THR A  286  GB   28201210            HIS TAG                        
SEQADV 1J1I PRO A  287  GB   28201210            HIS TAG                        
SEQADV 1J1I ALA A  288  GB   28201210            HIS TAG                        
SEQADV 1J1I ALA A  289  GB   28201210            HIS TAG                        
SEQADV 1J1I ALA A  290  GB   28201210            HIS TAG                        
SEQADV 1J1I HIS A  291  GB   28201210            HIS TAG                        
SEQADV 1J1I HIS A  292  GB   28201210            HIS TAG                        
SEQADV 1J1I HIS A  293  GB   28201210            HIS TAG                        
SEQADV 1J1I HIS A  294  GB   28201210            HIS TAG                        
SEQADV 1J1I HIS A  295  GB   28201210            HIS TAG                        
SEQADV 1J1I HIS A  296  GB   28201210            HIS TAG                        
SEQRES   1 A  296  MET LEU ASN LYS ALA GLU GLN ILE SER GLU LYS SER GLU          
SEQRES   2 A  296  ARG ALA TYR VAL GLU ARG PHE VAL ASN ALA GLY GLY VAL          
SEQRES   3 A  296  GLU THR ARG TYR LEU GLU ALA GLY LYS GLY GLN PRO VAL          
SEQRES   4 A  296  ILE LEU ILE HIS GLY GLY GLY ALA GLY ALA GLU SER GLU          
SEQRES   5 A  296  GLY ASN TRP ARG ASN VAL ILE PRO ILE LEU ALA ARG HIS          
SEQRES   6 A  296  TYR ARG VAL ILE ALA MET ASP MET LEU GLY PHE GLY LYS          
SEQRES   7 A  296  THR ALA LYS PRO ASP ILE GLU TYR THR GLN ASP ARG ARG          
SEQRES   8 A  296  ILE ARG HIS LEU HIS ASP PHE ILE LYS ALA MET ASN PHE          
SEQRES   9 A  296  ASP GLY LYS VAL SER ILE VAL GLY ASN SER MET GLY GLY          
SEQRES  10 A  296  ALA THR GLY LEU GLY VAL SER VAL LEU HIS SER GLU LEU          
SEQRES  11 A  296  VAL ASN ALA LEU VAL LEU MET GLY SER ALA GLY LEU VAL          
SEQRES  12 A  296  VAL GLU ILE HIS GLU ASP LEU ARG PRO ILE ILE ASN TYR          
SEQRES  13 A  296  ASP PHE THR ARG GLU GLY MET VAL HIS LEU VAL LYS ALA          
SEQRES  14 A  296  LEU THR ASN ASP GLY PHE LYS ILE ASP ASP ALA MET ILE          
SEQRES  15 A  296  ASN SER ARG TYR THR TYR ALA THR ASP GLU ALA THR ARG          
SEQRES  16 A  296  LYS ALA TYR VAL ALA THR MET GLN TRP ILE ARG GLU GLN          
SEQRES  17 A  296  GLY GLY LEU PHE TYR ASP PRO GLU PHE ILE ARG LYS VAL          
SEQRES  18 A  296  GLN VAL PRO THR LEU VAL VAL GLN GLY LYS ASP ASP LYS          
SEQRES  19 A  296  VAL VAL PRO VAL GLU THR ALA TYR LYS PHE LEU ASP LEU          
SEQRES  20 A  296  ILE ASP ASP SER TRP GLY TYR ILE ILE PRO HIS CYS GLY          
SEQRES  21 A  296  HIS TRP ALA MET ILE GLU HIS PRO GLU ASP PHE ALA ASN          
SEQRES  22 A  296  ALA THR LEU SER PHE LEU SER LEU ARG VAL ASP ILE THR          
SEQRES  23 A  296  PRO ALA ALA ALA HIS HIS HIS HIS HIS HIS                      
FORMUL   2  HOH   *174(H2 O1)                                                   
HELIX    1   1 GLU A   50  ARG A   56  1                                   7    
HELIX    2   2 VAL A   58  ALA A   63  1                                   6    
HELIX    3   3 THR A   87  MET A  102  1                                  16    
HELIX    4   4 SER A  114  HIS A  127  1                                  14    
HELIX    5   5 THR A  159  THR A  171  1                                  13    
HELIX    6   6 ASP A  178  ASP A  191  1                                  14    
HELIX    7   7 ASP A  191  GLN A  208  1                                  18    
HELIX    8   8 ASP A  214  ARG A  219  1                                   6    
HELIX    9   9 PRO A  237  ILE A  248  1                                  12    
HELIX   10  10 TRP A  262  HIS A  267  1                                   6    
HELIX   11  11 HIS A  267  ARG A  282  1                                  16    
SHEET    1   A 8 VAL A  17  ALA A  23  0                                        
SHEET    2   A 8 VAL A  26  ALA A  33 -1  O  THR A  28   N  VAL A  21           
SHEET    3   A 8 ARG A  67  MET A  71 -1  O  VAL A  68   N  ALA A  33           
SHEET    4   A 8 PRO A  38  ILE A  42  1  N  VAL A  39   O  ILE A  69           
SHEET    5   A 8 VAL A 108  ASN A 113  1  O  VAL A 111   N  ILE A  42           
SHEET    6   A 8 VAL A 131  MET A 137  1  O  VAL A 135   N  ILE A 110           
SHEET    7   A 8 THR A 225  GLY A 230  1  O  VAL A 228   N  LEU A 136           
SHEET    8   A 8 SER A 251  ILE A 256  1  O  TRP A 252   N  THR A 225           
CRYST1  130.268  130.268   84.491  90.00  90.00  90.00 I 4 2 2      16          
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      0.007676  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.007676  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011836        0.00000                         
TER    2022      ARG A 282                                                      
MASTER      363    0    0   11    8    0    0    6 2195    1    0   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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