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Database: PDB
Entry: 3IBC
LinkDB: 3IBC
Original site: 3IBC 
HEADER    HYDROLASE, APOPTOSIS                    15-JUL-09   3IBC              
TITLE     CRYSTAL STRUCTURE OF CASPASE-7 INCOMPLEX WITH ACETYL-YVAD-            
TITLE    2 CHO                                                                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CASPASE-7;                                                 
COMPND   3 CHAIN: A, C;                                                         
COMPND   4 FRAGMENT: P20 SUBUNIT;                                               
COMPND   5 SYNONYM: CASP-7, ICE-LIKE APOPTOTIC PROTEASE 3, ICE-LAP3,            
COMPND   6 APOPTOTIC PROTEASE MCH-3, CMH-1, CASPASE-7 SUBUNIT P20,              
COMPND   7 CASPASE-7 SUBUNIT P11;                                               
COMPND   8 EC: 3.4.22.60;                                                       
COMPND   9 ENGINEERED: YES;                                                     
COMPND  10 MOL_ID: 2;                                                           
COMPND  11 MOLECULE: CASPASE-7;                                                 
COMPND  12 CHAIN: B, D;                                                         
COMPND  13 FRAGMENT: P10 SUBUNIT;                                               
COMPND  14 SYNONYM: CASP-7, ICE-LIKE APOPTOTIC PROTEASE 3, ICE-LAP3,            
COMPND  15 APOPTOTIC PROTEASE MCH-3, CMH-1, CASPASE-7 SUBUNIT P20,              
COMPND  16 CASPASE-7 SUBUNIT P11;                                               
COMPND  17 EC: 3.4.22.60;                                                       
COMPND  18 ENGINEERED: YES;                                                     
COMPND  19 MOL_ID: 3;                                                           
COMPND  20 MOLECULE: ACETYL-YVAD-CHO;                                           
COMPND  21 CHAIN: E, F;                                                         
COMPND  22 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: CASP7, MCH3;                                                   
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 MOL_ID: 2;                                                           
SOURCE   9 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  10 ORGANISM_COMMON: HUMAN;                                              
SOURCE  11 ORGANISM_TAXID: 9606;                                                
SOURCE  12 GENE: CASP7, MCH3;                                                   
SOURCE  13 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  14 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE  15 MOL_ID: 3;                                                           
SOURCE  16 SYNTHETIC: YES;                                                      
SOURCE  17 OTHER_DETAILS: THE PEPTIDE WAS OBTAINED BY CHEMICAL                  
SOURCE  18 SYNTHESIS.                                                           
KEYWDS    PROTEIN-PEPTIDE COMPLEX, ALTERNATIVE SPLICING, APOPTOSIS,             
KEYWDS   2 CYTOPLASM, HYDROLASE, POLYMORPHISM, PROTEASE, THIOL                  
KEYWDS   3 PROTEASE, ZYMOGEN                                                    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.AGNISWAMY                                                           
REVDAT   2   10-NOV-09 3IBC    1       JRNL                                     
REVDAT   1   01-SEP-09 3IBC    0                                                
JRNL        AUTH   J.AGNISWAMY,B.FANG,I.T.WEBER                                 
JRNL        TITL   CONFORMATIONAL SIMILARITY IN THE ACTIVATION OF               
JRNL        TITL 2 CASPASE-3 AND -7 REVEALED BY THE UNLIGANDED AND              
JRNL        TITL 3 INHIBITED STRUCTURES OF CASPASE-7.                           
JRNL        REF    APOPTOSIS                     V.  14  1135 2009              
JRNL        REFN                   ISSN 1360-8185                               
JRNL        PMID   19655253                                                     
JRNL        DOI    10.1007/S10495-009-0388-9                                    
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.75 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.0                                              
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) : 2.75                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 50.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 83.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 19020                          
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) : 0.203                           
REMARK   3   FREE R VALUE                     : 0.242                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
REMARK   3   FREE R VALUE TEST SET COUNT      : 915                             
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
REMARK   3   BIN FREE R VALUE                    : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 3798                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 59                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : NULL                            
REMARK   3   BOND ANGLES            (DEGREES) : NULL                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   KSOL        : NULL                                                 
REMARK   3   BSOL        : NULL                                                 
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  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 3IBC COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 17-AUG-09.                  
REMARK 100 THE RCSB ID CODE IS RCSB054199.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 17-JUL-08                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 22-ID                              
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                  : SI 220                             
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARMOSAIC 300 MM CCD               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 20517                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.750                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 90.1                               
REMARK 200  DATA REDUNDANCY                : 4.700                              
REMARK 200  R MERGE                    (I) : 0.10100                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.75                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.85                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 55.4                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.10                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.46400                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> 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: PDB ENTRY 1F1J                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 63.46                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.37                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 14.5% PEG 3350, 0.3 M DIAMMONIUM         
REMARK 280  HYDROGEN CITRATE, 10MM DTT, PH 7.5, VAPOR DIFFUSION, HANGING        
REMARK 280  DROP, TEMPERATURE 298K                                              
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 32 2 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+2/3                                            
REMARK 290       3555   -X+Y,-X,Z+1/3                                           
REMARK 290       4555   Y,X,-Z                                                  
REMARK 290       5555   X-Y,-Y,-Z+1/3                                           
REMARK 290       6555   -X,-X+Y,-Z+2/3                                          
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 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000      125.43333            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       62.71667            
REMARK 290   SMTRY1   4 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.866025  0.500000  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       62.71667            
REMARK 290   SMTRY1   6 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000      125.43333            
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: HEXAMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: HEXAMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 15550 ANGSTROM**2                         
REMARK 350 SURFACE AREA OF THE COMPLEX: 17650 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -87.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D, F, E                      
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 400                                                                      
REMARK 400 COMPOUND                                                             
REMARK 400 THE SHORT PEPTIDE USED IN EXPERIMENT WAS ACETYL-YVAD-CHO, UPON       
REMARK 400 CHEMICAL REACTION, IT IS BOUND TO PROTEIN.                           
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     ALA A    24                                                      
REMARK 465     LYS A    25                                                      
REMARK 465     PRO A    26                                                      
REMARK 465     ASP A    27                                                      
REMARK 465     ARG A    28                                                      
REMARK 465     SER A    29                                                      
REMARK 465     SER A    30                                                      
REMARK 465     PHE A    31                                                      
REMARK 465     VAL A    32                                                      
REMARK 465     PRO A    33                                                      
REMARK 465     SER A    34                                                      
REMARK 465     LEU A    35                                                      
REMARK 465     PHE A    36                                                      
REMARK 465     SER A    37                                                      
REMARK 465     LYS A    38                                                      
REMARK 465     LYS A    39                                                      
REMARK 465     LYS A    40                                                      
REMARK 465     LYS A    41                                                      
REMARK 465     ASN A    42                                                      
REMARK 465     VAL A    43                                                      
REMARK 465     THR A    44                                                      
REMARK 465     MET A    45                                                      
REMARK 465     ARG A    46                                                      
REMARK 465     SER A    47                                                      
REMARK 465     ILE A    48                                                      
REMARK 465     LYS A    49                                                      
REMARK 465     THR A    50                                                      
REMARK 465     THR A    51                                                      
REMARK 465     ARG A    52                                                      
REMARK 465     ASP A    53                                                      
REMARK 465     ARG A    54                                                      
REMARK 465     VAL A    55                                                      
REMARK 465     PRO A    56                                                      
REMARK 465     ALA B   207                                                      
REMARK 465     ASN B   208                                                      
REMARK 465     PRO B   209                                                      
REMARK 465     ARG B   210                                                      
REMARK 465     TYR B   211                                                      
REMARK 465     ALA C   324                                                      
REMARK 465     LYS C   325                                                      
REMARK 465     PRO C   326                                                      
REMARK 465     ASP C   327                                                      
REMARK 465     ARG C   328                                                      
REMARK 465     SER C   329                                                      
REMARK 465     SER C   330                                                      
REMARK 465     PHE C   331                                                      
REMARK 465     VAL C   332                                                      
REMARK 465     PRO C   333                                                      
REMARK 465     SER C   334                                                      
REMARK 465     LEU C   335                                                      
REMARK 465     PHE C   336                                                      
REMARK 465     SER C   337                                                      
REMARK 465     LYS C   338                                                      
REMARK 465     LYS C   339                                                      
REMARK 465     LYS C   340                                                      
REMARK 465     LYS C   341                                                      
REMARK 465     ASN C   342                                                      
REMARK 465     VAL C   343                                                      
REMARK 465     THR C   344                                                      
REMARK 465     MET C   345                                                      
REMARK 465     ARG C   346                                                      
REMARK 465     SER C   347                                                      
REMARK 465     ILE C   348                                                      
REMARK 465     LYS C   349                                                      
REMARK 465     THR C   350                                                      
REMARK 465     THR C   351                                                      
REMARK 465     ARG C   352                                                      
REMARK 465     ASP C   353                                                      
REMARK 465     ARG C   354                                                      
REMARK 465     VAL C   355                                                      
REMARK 465     PRO C   356                                                      
REMARK 465     ALA D   507                                                      
REMARK 465     ASN D   508                                                      
REMARK 465     PRO D   509                                                      
REMARK 465     ARG D   510                                                      
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),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    ASP E 705   C     ASP E 705   O       0.212                       
REMARK 500    ASP F 805   C     ASP F 805   O       0.222                       
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    ASP A 113       75.68     35.85                                   
REMARK 500    CYS A 136     -178.73   -173.45                                   
REMARK 500    SER A 143     -164.33   -163.99                                   
REMARK 500    ASN A 148       -5.15     72.95                                   
REMARK 500    CYS A 171       77.37   -155.34                                   
REMARK 500    PRO B 235      -13.77    -45.11                                   
REMARK 500    GLU B 250       38.02    -71.71                                   
REMARK 500    GLU B 251      -22.03   -159.74                                   
REMARK 500    HIS B 252       -5.83   -148.24                                   
REMARK 500    ARG B 271      -99.66    -89.10                                   
REMARK 500    HIS B 272      -36.05    -17.29                                   
REMARK 500    GLU B 274      111.78   -173.27                                   
REMARK 500    PHE B 301       44.13    -89.77                                   
REMARK 500    ASP C 413       69.50     34.86                                   
REMARK 500    CYS C 436     -173.50   -172.23                                   
REMARK 500    SER C 443     -167.36   -167.92                                   
REMARK 500    ASN C 448       -3.73     74.54                                   
REMARK 500    CYS C 471       67.47   -151.21                                   
REMARK 500    PRO D 535      -19.39    -49.03                                   
REMARK 500    ARG D 571     -109.75    -83.62                                   
REMARK 500    HIS D 572      -54.38      0.01                                   
REMARK 500    GLU D 574      114.73   -167.40                                   
REMARK 500    ASP D 578       41.87    -90.53                                   
REMARK 500    PHE D 601       44.76    -94.25                                   
REMARK 500    SER D 602     -176.70   -173.02                                   
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 C  49        DISTANCE =  6.31 ANGSTROMS                       
DBREF  3IBC A   24   196  UNP    P55210   CASP7_HUMAN     24    196             
DBREF  3IBC B  207   303  UNP    P55210   CASP7_HUMAN    207    303             
DBREF  3IBC C  324   496  UNP    P55210   CASP7_HUMAN     24    196             
DBREF  3IBC D  507   603  UNP    P55210   CASP7_HUMAN    207    303             
DBREF  3IBC E  701   705  PDB    3IBC     3IBC             1      5             
DBREF  3IBC F  801   805  PDB    3IBC     3IBC             1      5             
SEQRES   1 A  173  ALA LYS PRO ASP ARG SER SER PHE VAL PRO SER LEU PHE          
SEQRES   2 A  173  SER LYS LYS LYS LYS ASN VAL THR MET ARG SER ILE LYS          
SEQRES   3 A  173  THR THR ARG ASP ARG VAL PRO THR TYR GLN TYR ASN MET          
SEQRES   4 A  173  ASN PHE GLU LYS LEU GLY LYS CYS ILE ILE ILE ASN ASN          
SEQRES   5 A  173  LYS ASN PHE ASP LYS VAL THR GLY MET GLY VAL ARG ASN          
SEQRES   6 A  173  GLY THR ASP LYS ASP ALA GLU ALA LEU PHE LYS CYS PHE          
SEQRES   7 A  173  ARG SER LEU GLY PHE ASP VAL ILE VAL TYR ASN ASP CYS          
SEQRES   8 A  173  SER CYS ALA LYS MET GLN ASP LEU LEU LYS LYS ALA SER          
SEQRES   9 A  173  GLU GLU ASP HIS THR ASN ALA ALA CYS PHE ALA CYS ILE          
SEQRES  10 A  173  LEU LEU SER HIS GLY GLU GLU ASN VAL ILE TYR GLY LYS          
SEQRES  11 A  173  ASP GLY VAL THR PRO ILE LYS ASP LEU THR ALA HIS PHE          
SEQRES  12 A  173  ARG GLY ASP ARG CYS LYS THR LEU LEU GLU LYS PRO LYS          
SEQRES  13 A  173  LEU PHE PHE ILE GLN ALA CYS ARG GLY THR GLU LEU ASP          
SEQRES  14 A  173  ASP GLY ILE GLN                                              
SEQRES   1 B   97  ALA ASN PRO ARG TYR LYS ILE PRO VAL GLU ALA ASP PHE          
SEQRES   2 B   97  LEU PHE ALA TYR SER THR VAL PRO GLY TYR TYR SER TRP          
SEQRES   3 B   97  ARG SER PRO GLY ARG GLY SER TRP PHE VAL GLN ALA LEU          
SEQRES   4 B   97  CYS SER ILE LEU GLU GLU HIS GLY LYS ASP LEU GLU ILE          
SEQRES   5 B   97  MET GLN ILE LEU THR ARG VAL ASN ASP ARG VAL ALA ARG          
SEQRES   6 B   97  HIS PHE GLU SER GLN SER ASP ASP PRO HIS PHE HIS GLU          
SEQRES   7 B   97  LYS LYS GLN ILE PRO CYS VAL VAL SER MET LEU THR LYS          
SEQRES   8 B   97  GLU LEU TYR PHE SER GLN                                      
SEQRES   1 C  173  ALA LYS PRO ASP ARG SER SER PHE VAL PRO SER LEU PHE          
SEQRES   2 C  173  SER LYS LYS LYS LYS ASN VAL THR MET ARG SER ILE LYS          
SEQRES   3 C  173  THR THR ARG ASP ARG VAL PRO THR TYR GLN TYR ASN MET          
SEQRES   4 C  173  ASN PHE GLU LYS LEU GLY LYS CYS ILE ILE ILE ASN ASN          
SEQRES   5 C  173  LYS ASN PHE ASP LYS VAL THR GLY MET GLY VAL ARG ASN          
SEQRES   6 C  173  GLY THR ASP LYS ASP ALA GLU ALA LEU PHE LYS CYS PHE          
SEQRES   7 C  173  ARG SER LEU GLY PHE ASP VAL ILE VAL TYR ASN ASP CYS          
SEQRES   8 C  173  SER CYS ALA LYS MET GLN ASP LEU LEU LYS LYS ALA SER          
SEQRES   9 C  173  GLU GLU ASP HIS THR ASN ALA ALA CYS PHE ALA CYS ILE          
SEQRES  10 C  173  LEU LEU SER HIS GLY GLU GLU ASN VAL ILE TYR GLY LYS          
SEQRES  11 C  173  ASP GLY VAL THR PRO ILE LYS ASP LEU THR ALA HIS PHE          
SEQRES  12 C  173  ARG GLY ASP ARG CYS LYS THR LEU LEU GLU LYS PRO LYS          
SEQRES  13 C  173  LEU PHE PHE ILE GLN ALA CYS ARG GLY THR GLU LEU ASP          
SEQRES  14 C  173  ASP GLY ILE GLN                                              
SEQRES   1 D   97  ALA ASN PRO ARG TYR LYS ILE PRO VAL GLU ALA ASP PHE          
SEQRES   2 D   97  LEU PHE ALA TYR SER THR VAL PRO GLY TYR TYR SER TRP          
SEQRES   3 D   97  ARG SER PRO GLY ARG GLY SER TRP PHE VAL GLN ALA LEU          
SEQRES   4 D   97  CYS SER ILE LEU GLU GLU HIS GLY LYS ASP LEU GLU ILE          
SEQRES   5 D   97  MET GLN ILE LEU THR ARG VAL ASN ASP ARG VAL ALA ARG          
SEQRES   6 D   97  HIS PHE GLU SER GLN SER ASP ASP PRO HIS PHE HIS GLU          
SEQRES   7 D   97  LYS LYS GLN ILE PRO CYS VAL VAL SER MET LEU THR LYS          
SEQRES   8 D   97  GLU LEU TYR PHE SER GLN                                      
SEQRES   1 E    5  ACE TYR VAL ALA ASP                                          
SEQRES   1 F    5  ACE TYR VAL ALA ASP                                          
HET    ACE  E 701       3                                                       
HET    ACE  F 801       3                                                       
HETNAM     ACE ACETYL GROUP                                                     
FORMUL   5  ACE    2(C2 H4 O)                                                   
FORMUL   7  HOH   *59(H2 O)                                                     
HELIX    1   1 ASP A   79  GLY A   83  5                                   5    
HELIX    2   2 GLY A   89  GLY A  105  1                                  17    
HELIX    3   3 SER A  115  GLU A  128  1                                  14    
HELIX    4   4 ILE A  159  HIS A  165  1                                   7    
HELIX    5   5 CYS A  171  LEU A  175  5                                   5    
HELIX    6   6 TRP B  240  GLY B  253  1                                  14    
HELIX    7   7 GLU B  257  ARG B  271  1                                  15    
HELIX    8   8 ASP C  379  GLY C  383  5                                   5    
HELIX    9   9 GLY C  389  GLY C  405  1                                  17    
HELIX   10  10 SER C  415  GLU C  429  1                                  15    
HELIX   11  11 ILE C  459  HIS C  465  1                                   7    
HELIX   12  12 PHE C  466  LEU C  475  5                                  10    
HELIX   13  13 TRP D  540  GLY D  553  1                                  14    
HELIX   14  14 GLU D  557  ARG D  571  1                                  15    
SHEET    1   A12 PHE A 106  ASN A 112  0                                        
SHEET    2   A12 GLY A  68  ASN A  74  1  N  ASN A  74   O  TYR A 111           
SHEET    3   A12 PHE A 137  LEU A 142  1  O  ILE A 140   N  ILE A  71           
SHEET    4   A12 LYS A 179  GLN A 184  1  O  LEU A 180   N  CYS A 139           
SHEET    5   A12 PHE B 219  TYR B 223  1  O  ALA B 222   N  PHE A 181           
SHEET    6   A12 CYS B 290  SER B 293 -1  O  VAL B 292   N  PHE B 221           
SHEET    7   A12 CYS D 590  SER D 593 -1  O  VAL D 591   N  SER B 293           
SHEET    8   A12 PHE D 519  TYR D 523 -1  N  PHE D 521   O  VAL D 592           
SHEET    9   A12 LYS C 479  GLN C 484  1  N  PHE C 481   O  ALA D 522           
SHEET   10   A12 PHE C 437  LEU C 442  1  N  LEU C 441   O  GLN C 484           
SHEET   11   A12 GLY C 368  ASN C 374  1  N  ILE C 371   O  ILE C 440           
SHEET   12   A12 PHE C 406  ASN C 412  1  O  TYR C 411   N  ASN C 374           
SHEET    1   B 3 GLY A 145  GLU A 146  0                                        
SHEET    2   B 3 VAL A 149  TYR A 151 -1  O  VAL A 149   N  GLU A 146           
SHEET    3   B 3 VAL A 156  PRO A 158 -1  O  THR A 157   N  ILE A 150           
SHEET    1   C 3 GLY B 238  SER B 239  0                                        
SHEET    2   C 3 TRP B 232  SER B 234 -1  N  SER B 234   O  GLY B 238           
SHEET    3   C 3 VAL E 703  ALA E 704 -1  O  VAL E 703   N  ARG B 233           
SHEET    1   D 3 GLY C 445  GLU C 446  0                                        
SHEET    2   D 3 VAL C 449  TYR C 451 -1  O  VAL C 449   N  GLU C 446           
SHEET    3   D 3 VAL C 456  PRO C 458 -1  O  THR C 457   N  ILE C 450           
SHEET    1   E 2 GLY C 488  GLU C 490  0                                        
SHEET    2   E 2 GLY D 528  TYR D 529  1  O  GLY D 528   N  GLU C 490           
SHEET    1   F 3 GLY D 538  SER D 539  0                                        
SHEET    2   F 3 TRP D 532  SER D 534 -1  N  SER D 534   O  GLY D 538           
SHEET    3   F 3 VAL F 803  ALA F 804 -1  O  VAL F 803   N  ARG D 533           
LINK         C   ACE E 701                 N   TYR E 702     1555   1555  1.39  
LINK         C   ACE F 801                 N   TYR F 802     1555   1555  1.38  
LINK         SG  CYS C 486                 C   ASP F 805     1555   1555  1.78  
LINK         SG  CYS A 186                 C   ASP E 705     1555   1555  1.79  
CRYST1   88.248   88.248  188.150  90.00  90.00 120.00 P 32 2 1     12          
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      0.011332  0.006542 -0.000001        0.00000                         
SCALE2      0.000000  0.013084 -0.000001        0.00000                         
SCALE3      0.000000  0.000000  0.005315        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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