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Database: PDB
Entry: 1FHI
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Original site: 1FHI 
HEADER    NUCLEOTIDE-BINDING PROTEIN              11-DEC-97   1FHI              
TITLE     SUBSTRATE ANALOG (IB2) COMPLEX WITH THE FRAGILE HISTIDINE             
TITLE    2 TRIAD PROTEIN, FHIT                                                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: FRAGILE HISTIDINE TRIAD PROTEIN;                           
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: FHIT;                                                       
COMPND   5 EC: 3.6.1.29;                                                        
COMPND   6 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: FHIT;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: JM109/DE3/LACIQ;                           
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PSGA02                                    
KEYWDS    NUCLEOTIDE-BINDING PROTEIN, CANCER, DIADENOSINE                       
KEYWDS   2 TRIPHOSPHATE HYDROLASE, HISTIDINE TRIAD, TUMOR SUPPRESSOR            
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    H.C.PACE,P.N.GARRISON,L.D.BARNES,A.DRAGANESCU,A.ROSLER,               
AUTHOR   2 G.M.BLACKBURN,Z.SIPRASHVILI,C.M.CROCE,K.HUEBNER,C.BRENNER            
REVDAT   2   24-FEB-09 1FHI    1       VERSN                                    
REVDAT   1   17-JUN-98 1FHI    0                                                
JRNL        AUTH   H.C.PACE,P.N.GARRISON,A.K.ROBINSON,L.D.BARNES,               
JRNL        AUTH 2 A.DRAGANESCU,A.ROSLER,G.M.BLACKBURN,Z.SIPRASHVILI,           
JRNL        AUTH 3 C.M.CROCE,K.HUEBNER,C.BRENNER                                
JRNL        TITL   GENETIC, BIOCHEMICAL, AND CRYSTALLOGRAPHIC                   
JRNL        TITL 2 CHARACTERIZATION OF FHIT-SUBSTRATE COMPLEXES AS              
JRNL        TITL 3 THE ACTIVE SIGNALING FORM OF FHIT.                           
JRNL        REF    PROC.NATL.ACAD.SCI.USA        V.  95  5484 1998              
JRNL        REFN                   ISSN 0027-8424                               
JRNL        PMID   9576908                                                      
JRNL        DOI    10.1073/PNAS.95.10.5484                                      
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   C.BRENNER,H.C.PACE,P.N.GARRISON,A.K.ROBINSON,                
REMARK   1  AUTH 2 A.ROSLER,X.H.LIU,G.M.BLACKBURN,C.M.CROCE,K.HUEBNER,          
REMARK   1  AUTH 3 L.D.BARNES                                                   
REMARK   1  TITL   PURIFICATION AND CRYSTALLIZATION OF COMPLEXES                
REMARK   1  TITL 2 MODELING THE ACTIVE STATE OF THE FRAGILE HISTIDINE           
REMARK   1  TITL 3 TRIAD PROTEIN                                                
REMARK   1  REF    PROTEIN ENG.                  V.  10  1461 1998              
REMARK   1  REFN                   ISSN 0269-2139                               
REMARK   2                                                                      
REMARK   2 RESOLUTION.    3.10 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR 3.851                                         
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 3.10                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 8.00                           
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 3.500                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 1000000.000                    
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 61.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 2535                           
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) : 0.241                           
REMARK   3   FREE R VALUE                     : 0.314                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 125                             
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.028                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 8                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 3.10                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 3.23                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 33.00                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 157                          
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2840                       
REMARK   3   BIN FREE R VALUE                    : 0.5160                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 7.00                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 11                           
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.156                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1210                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 49                                      
REMARK   3   SOLVENT ATOMS            : 3                                       
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 13.20                          
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) : 0.011                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.56                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 27.20                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.85                            
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  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  : PARHCSDX.PRO                                   
REMARK   3  PARAMETER FILE  3  : WATER.PARAM                                    
REMARK   3  PARAMETER FILE  4  : IB2.PAR                                        
REMARK   3  PARAMETER FILE  5  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : TOPHCSDX.PRO                                   
REMARK   3  TOPOLOGY FILE  2   : TOPH19.PEP                                     
REMARK   3  TOPOLOGY FILE  3   : WATER2.TOPH                                    
REMARK   3  TOPOLOGY FILE  4   : IB2.TOP                                        
REMARK   3  TOPOLOGY FILE  5   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1FHI COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 10-MAR-97                          
REMARK 200  TEMPERATURE           (KELVIN) : 98                                 
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : CHESS                              
REMARK 200  BEAMLINE                       : F1                                 
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.918                              
REMARK 200  MONOCHROMATOR                  : SI(111)                            
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : NULL                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 2965                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 3.100                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 43.900                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 68.3                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.09700                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 10.2000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 3.10                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 3.21                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 39.1                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.08400                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 8.500                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: NULL                                           
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: REFINEMENT                   
REMARK 200 SOFTWARE USED: X-PLOR 3.851                                          
REMARK 200 STARTING MODEL: PDB ENTRY 1FIT                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 58.00                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.83                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: FHIT PROTEIN (13.4 MG/ML) WAS            
REMARK 280  COCRYSTALLIZED WITH 2.5 MOLAR EQUIVALENTS OF IB2 BY MIXING          
REMARK 280  WITH AN EQUAL VOLUME (2.5 - 4 MICROLITERS) OF 2 M AMMONIUM          
REMARK 280  SULFATE, 4% PEG 400 0.1 M NA HEPES PH 7.5 ON A SILICONIZED          
REMARK 280  COVERSLIP WHICH WAS SEALED OVER A 0.8 ML VOLUME OF THE SAME         
REMARK 280  SOLUTION FOR 1 - 4 WEEKS AT ROOM TEMPERATURE., VAPOR DIFFUSION      
REMARK 280  - HANGING DROP                                                      
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 61 2 2                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+1/3                                            
REMARK 290       3555   -X+Y,-X,Z+2/3                                           
REMARK 290       4555   -X,-Y,Z+1/2                                             
REMARK 290       5555   Y,-X+Y,Z+5/6                                            
REMARK 290       6555   X-Y,X,Z+1/6                                             
REMARK 290       7555   Y,X,-Z+1/3                                              
REMARK 290       8555   X-Y,-Y,-Z                                               
REMARK 290       9555   -X,-X+Y,-Z+2/3                                          
REMARK 290      10555   -Y,-X,-Z+5/6                                            
REMARK 290      11555   -X+Y,Y,-Z+1/2                                           
REMARK 290      12555   X,X-Y,-Z+1/6                                            
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       89.50433            
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      179.00867            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000      134.25650            
REMARK 290   SMTRY1   5  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   5 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000      223.76083            
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       44.75217            
REMARK 290   SMTRY1   7 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   7  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       89.50433            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   9 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   9 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   9  0.000000  0.000000 -1.000000      179.00867            
REMARK 290   SMTRY1  10  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  10 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3  10  0.000000  0.000000 -1.000000      223.76083            
REMARK 290   SMTRY1  11 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  11  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3  11  0.000000  0.000000 -1.000000      134.25650            
REMARK 290   SMTRY1  12  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  12  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3  12  0.000000  0.000000 -1.000000       44.75217            
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: DIMERIC                           
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  0.500000  0.866025  0.000000        0.00000            
REMARK 350   BIOMT2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000 -1.000000       44.75217            
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     PHE A   107                                                      
REMARK 465     HIS A   108                                                      
REMARK 465     ARG A   109                                                      
REMARK 465     ASN A   110                                                      
REMARK 465     ASP A   111                                                      
REMARK 465     SER A   112                                                      
REMARK 465     ILE A   113                                                      
REMARK 465     TYR A   114                                                      
REMARK 465     GLU A   115                                                      
REMARK 465     GLU A   116                                                      
REMARK 465     LEU A   117                                                      
REMARK 465     GLN A   118                                                      
REMARK 465     LYS A   119                                                      
REMARK 465     HIS A   120                                                      
REMARK 465     ASP A   121                                                      
REMARK 465     LYS A   122                                                      
REMARK 465     GLU A   123                                                      
REMARK 465     ASP A   124                                                      
REMARK 465     PHE A   125                                                      
REMARK 465     PRO A   126                                                      
REMARK 465     ALA A   127                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS(M=MODEL NUMBER;            
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     ASP A  53    CG   OD1  OD2                                       
REMARK 470     ARG A  64    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     GLU A  87    CG   CD   OE1  OE2                                  
REMARK 470     GLU A 133    CG   CD   OE1  OE2                                  
REMARK 470     GLU A 134    CG   CD   OE1  OE2                                  
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    PHE A   3      104.25     80.16                                   
REMARK 500    PHE A   5       81.93   -161.62                                   
REMARK 500    THR A  19     -168.92   -108.04                                   
REMARK 500    HIS A  48       -0.16    -52.28                                   
REMARK 500    ARG A  51      178.95    -54.66                                   
REMARK 500    GLU A  54        8.91    -62.69                                   
REMARK 500    ARG A  64      -74.52    -60.74                                   
REMARK 500    VAL A  65      -24.30    -33.62                                   
REMARK 500    SER A  77      167.15    165.68                                   
REMARK 500    SER A  81      116.97   -164.38                                   
REMARK 500    HIS A  96      135.66   -178.29                                   
REMARK 500    ALA A 104      160.48    -44.66                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: HIT                                                 
REMARK 800 EVIDENCE_CODE: UNKNOWN                                               
REMARK 800 SITE_DESCRIPTION: HIS 94, HIS 96, HIS 98 THE HISTIDINE TRIAD         
REMARK 800  SITE CONTAINS THE MOTIF COMMON TO PROTEINS IN THE HIT               
REMARK 800  SUPERFAMILY OF NUCLEOTIDE-BINDING PROTEINS. HIS 96 IS THE           
REMARK 800  PRINCIPAL ACTIVE SITE RESIDUE AND SUBSTITUTION WITH ASN             
REMARK 800  REDUCES KCAT (10E6)-FOLD WITH LITTLE EFFECT ON KM. HIS 98 IS        
REMARK 800  PROPOSED TO H-BOND TO THE SCISSILE BRIDGING OXYGEN OF               
REMARK 800  DINUCLEOTIDE SUBSTRATES.                                            
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE IB2 A 301                 
DBREF  1FHI A    1   147  UNP    P49789   FHIT_HUMAN       1    147             
SEQRES   1 A  147  MET SER PHE ARG PHE GLY GLN HIS LEU ILE LYS PRO SER          
SEQRES   2 A  147  VAL VAL PHE LEU LYS THR GLU LEU SER PHE ALA LEU VAL          
SEQRES   3 A  147  ASN ARG LYS PRO VAL VAL PRO GLY HIS VAL LEU VAL CYS          
SEQRES   4 A  147  PRO LEU ARG PRO VAL GLU ARG PHE HIS ASP LEU ARG PRO          
SEQRES   5 A  147  ASP GLU VAL ALA ASP LEU PHE GLN THR THR GLN ARG VAL          
SEQRES   6 A  147  GLY THR VAL VAL GLU LYS HIS PHE HIS GLY THR SER LEU          
SEQRES   7 A  147  THR PHE SER MET GLN ASP GLY PRO GLU ALA GLY GLN THR          
SEQRES   8 A  147  VAL LYS HIS VAL HIS VAL HIS VAL LEU PRO ARG LYS ALA          
SEQRES   9 A  147  GLY ASP PHE HIS ARG ASN ASP SER ILE TYR GLU GLU LEU          
SEQRES  10 A  147  GLN LYS HIS ASP LYS GLU ASP PHE PRO ALA SER TRP ARG          
SEQRES  11 A  147  SER GLU GLU GLU MET ALA ALA GLU ALA ALA ALA LEU ARG          
SEQRES  12 A  147  VAL TYR PHE GLN                                              
HET    IB2  A 301      49                                                       
HETNAM     IB2 P1-P2-METHYLENE-P3-THIO-DIADENOSINE TRIPHOSPHATE                 
HETSYN     IB2 ADO-P-CH2-P-PS-ADO                                               
FORMUL   2  IB2    C21 H29 N10 O14 P3 S                                         
FORMUL   3  HOH   *3(H2 O)                                                      
HELIX    1   1 PRO A   12  VAL A   14  5                                   3    
HELIX    2   2 PHE A   47  ASP A   49  5                                   3    
HELIX    3   3 ASP A   53  THR A   67  1                                  15    
HELIX    4   4 VAL A   69  HIS A   72  1                                   4    
HELIX    5   5 GLU A  132  TYR A  145  1                                  14    
SHEET    1   A 5 SER A  77  MET A  82  0                                        
SHEET    2   A 5 HIS A  96  ARG A 102 -1  N  ARG A 102   O  SER A  77           
SHEET    3   A 5 VAL A  36  PRO A  40 -1  N  VAL A  38   O  VAL A  97           
SHEET    4   A 5 SER A  22  VAL A  26 -1  N  LEU A  25   O  LEU A  37           
SHEET    5   A 5 VAL A  15  LYS A  18 -1  N  LEU A  17   O  ALA A  24           
SITE     1 HIT  3 HIS A  94  HIS A  96  HIS A  98                               
SITE     1 AC1 13 PHE A   5  ILE A  10  ASN A  27  LEU A  37                    
SITE     2 AC1 13 THR A  79  SER A  81  GLN A  83  THR A  91                    
SITE     3 AC1 13 VAL A  92  HIS A  96  HIS A  98  LEU A 100                    
SITE     4 AC1 13 ARG A 102                                                     
CRYST1   50.728   50.728  268.513  90.00  90.00 120.00 P 61 2 2     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      0.019713  0.011381  0.000000        0.00000                         
SCALE2      0.000000  0.022763  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.003724        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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