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Database: PDB
Entry: 6AJX
LinkDB: 6AJX
Original site: 6AJX 
HEADER    TRANSCRIPTION                           28-AUG-18   6AJX              
TITLE     CRYSTAL STRUCTURE OF BRD4 IN COMPLEX WITH ISOLIQUIRITIGENIN IN THE    
TITLE    2 ABSENCE OF DMSO                                                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: BROMODOMAIN-CONTAINING PROTEIN 4;                          
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: PROTEIN HUNK1;                                              
COMPND   5 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: BRD4, HUNK1;                                                   
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    BROMODOMAIN, BRD4, INHIBITOR, ISOLIQUIRITIGENIN, TRANSCRIPTION        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    T.YOKOYAMA,K.MATSUMOTO,Y.NABESHIMA,M.MIZUGUCHI                        
REVDAT   1   12-JUN-19 6AJX    0                                                
JRNL        AUTH   T.YOKOYAMA,K.MATSUMOTO,A.OSTERMANN,T.E.SCHRADER,Y.NABESHIMA, 
JRNL        AUTH 2 M.MIZUGUCHI                                                  
JRNL        TITL   STRUCTURAL AND THERMODYNAMIC CHARACTERIZATION OF THE BINDING 
JRNL        TITL 2 OF ISOLIQUIRITIGENIN TO THE FIRST BROMODOMAIN OF BRD4.       
JRNL        REF    FEBS J.                       V. 286  1656 2019              
JRNL        REFN                   ISSN 1742-464X                               
JRNL        PMID   30565859                                                     
JRNL        DOI    10.1111/FEBS.14736                                           
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.89 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (1.12-2829_1069: ???)                         
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.89                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 30.29                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.360                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 10075                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.206                           
REMARK   3   R VALUE            (WORKING SET) : 0.204                           
REMARK   3   FREE R VALUE                     : 0.237                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 504                             
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 30.2924 -  2.9955    0.96     2434   129  0.1800 0.1952        
REMARK   3     2  2.9955 -  2.3779    0.99     2396   126  0.2366 0.2749        
REMARK   3     3  2.3779 -  2.0774    1.00     2393   125  0.2237 0.2971        
REMARK   3     4  2.0774 -  1.8875    0.99     2348   124  0.2408 0.3122        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.180            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 36.090           
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  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.006           1156                                  
REMARK   3   ANGLE     :  0.810           1577                                  
REMARK   3   CHIRALITY :  0.069            165                                  
REMARK   3   PLANARITY :  0.006            203                                  
REMARK   3   DIHEDRAL  : 21.481            446                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 1                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 37:166)                             
REMARK   3    ORIGIN FOR THE GROUP (A): -10.5502  -1.8287   8.5479              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2753 T22:   0.2583                                     
REMARK   3      T33:   0.2449 T12:  -0.0445                                     
REMARK   3      T13:   0.0295 T23:  -0.0124                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.8150 L22:   4.7993                                     
REMARK   3      L33:   2.3642 L12:  -0.5971                                     
REMARK   3      L13:  -0.1460 L23:  -0.1588                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0230 S12:   0.0048 S13:   0.0422                       
REMARK   3      S21:  -0.1808 S22:   0.0492 S23:  -0.2010                       
REMARK   3      S31:  -0.2267 S32:   0.0943 S33:  -0.0640                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 6AJX COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 12-SEP-18.                  
REMARK 100 THE DEPOSITION ID IS D_1300008893.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 15-NOV-17                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : PHOTON FACTORY                     
REMARK 200  BEAMLINE                       : BL-5A                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1                                  
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 10088                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.887                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 40.300                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.4                               
REMARK 200  DATA REDUNDANCY                : 5.800                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 17.1000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.89                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.95                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
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: NULL                         
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 34.19                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.87                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 4M SODIUM FORMATE, 0.1M TRIS-HCL PH 8,   
REMARK 280  VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       16.41500            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       39.25550            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       23.43750            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       39.25550            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       16.41500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       23.43750            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 650 ANGSTROM**2                           
REMARK 350 SURFACE AREA OF THE COMPLEX: 8080 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -15.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A    34                                                      
REMARK 465     HIS A    35                                                      
REMARK 465     HIS A    36                                                      
REMARK 465     GLU A   167                                                      
REMARK 465     GLU A   168                                                      
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    HIS A  40       84.23    -69.16                                   
REMARK 500    ASN A  52      105.59   -160.70                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NA A 203  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 TYR A  65   OH                                                     
REMARK 620 2 LYS A 160   O    89.5                                              
REMARK 620 3 GLU A 163   O    90.7  93.1                                        
REMARK 620 N                    1     2                                         
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NA A 202  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 TYR A 137   O                                                      
REMARK 620 2 ILE A 138   O    86.6                                              
REMARK 620 3 ASN A 140   O    69.9  96.9                                        
REMARK 620 4 GLU A 163   OE1  20.6 101.5  82.3                                  
REMARK 620 5 GLU A 163   OE2  24.2 104.8  83.7   3.8                            
REMARK 620 N                    1     2     3     4                             
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue HCC A 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA A 202                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA A 203                  
DBREF  6AJX A   42   168  UNP    O60885   BRD4_HUMAN      42    168             
SEQADV 6AJX MET A   34  UNP  O60885              EXPRESSION TAG                 
SEQADV 6AJX HIS A   35  UNP  O60885              EXPRESSION TAG                 
SEQADV 6AJX HIS A   36  UNP  O60885              EXPRESSION TAG                 
SEQADV 6AJX HIS A   37  UNP  O60885              EXPRESSION TAG                 
SEQADV 6AJX HIS A   38  UNP  O60885              EXPRESSION TAG                 
SEQADV 6AJX HIS A   39  UNP  O60885              EXPRESSION TAG                 
SEQADV 6AJX HIS A   40  UNP  O60885              EXPRESSION TAG                 
SEQADV 6AJX MET A   41  UNP  O60885              EXPRESSION TAG                 
SEQRES   1 A  135  MET HIS HIS HIS HIS HIS HIS MET SER THR ASN PRO PRO          
SEQRES   2 A  135  PRO PRO GLU THR SER ASN PRO ASN LYS PRO LYS ARG GLN          
SEQRES   3 A  135  THR ASN GLN LEU GLN TYR LEU LEU ARG VAL VAL LEU LYS          
SEQRES   4 A  135  THR LEU TRP LYS HIS GLN PHE ALA TRP PRO PHE GLN GLN          
SEQRES   5 A  135  PRO VAL ASP ALA VAL LYS LEU ASN LEU PRO ASP TYR TYR          
SEQRES   6 A  135  LYS ILE ILE LYS THR PRO MET ASP MET GLY THR ILE LYS          
SEQRES   7 A  135  LYS ARG LEU GLU ASN ASN TYR TYR TRP ASN ALA GLN GLU          
SEQRES   8 A  135  CYS ILE GLN ASP PHE ASN THR MET PHE THR ASN CYS TYR          
SEQRES   9 A  135  ILE TYR ASN LYS PRO GLY ASP ASP ILE VAL LEU MET ALA          
SEQRES  10 A  135  GLU ALA LEU GLU LYS LEU PHE LEU GLN LYS ILE ASN GLU          
SEQRES  11 A  135  LEU PRO THR GLU GLU                                          
HET    HCC  A 201      19                                                       
HET     NA  A 202       1                                                       
HET     NA  A 203       1                                                       
HETNAM     HCC 2',4,4'-TRIHYDROXYCHALCONE                                       
HETNAM      NA SODIUM ION                                                       
FORMUL   2  HCC    C15 H12 O4                                                   
FORMUL   3   NA    2(NA 1+)                                                     
FORMUL   5  HOH   *43(H2 O)                                                     
HELIX    1 AA1 THR A   60  VAL A   69  1                                  10    
HELIX    2 AA2 VAL A   69  TRP A   75  1                                   7    
HELIX    3 AA3 ALA A   80  GLN A   84  5                                   5    
HELIX    4 AA4 ASP A   96  ILE A  101  1                                   6    
HELIX    5 AA5 ASP A  106  ASN A  116  1                                  11    
HELIX    6 AA6 ASN A  121  ASN A  140  1                                  20    
HELIX    7 AA7 ASP A  144  ASN A  162  1                                  19    
LINK         OH  TYR A  65                NA    NA A 203     1555   1555  2.40  
LINK         O   TYR A 137                NA    NA A 202     1555   1555  2.32  
LINK         O   ILE A 138                NA    NA A 202     1555   1555  2.49  
LINK         O   ASN A 140                NA    NA A 202     1555   1555  2.44  
LINK         O   LYS A 160                NA    NA A 203     1555   1555  2.43  
LINK         O   GLU A 163                NA    NA A 203     1555   1555  2.37  
LINK         OE1 GLU A 163                NA    NA A 202     1555   4545  2.44  
LINK         OE2 GLU A 163                NA    NA A 202     1555   4545  2.40  
SITE     1 AC1 12 PRO A  82  VAL A  87  LEU A  92  LEU A  94                    
SITE     2 AC1 12 ASP A  96  TYR A  97  LYS A  99  ILE A 100                    
SITE     3 AC1 12 CYS A 136  ASN A 140  HOH A 302  HOH A 308                    
SITE     1 AC2  4 TYR A 137  ILE A 138  ASN A 140  GLU A 163                    
SITE     1 AC3  3 TYR A  65  LYS A 160  GLU A 163                               
CRYST1   32.830   46.875   78.511  90.00  90.00  90.00 P 21 21 21    4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.030460  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.021333  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.012737        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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