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Database: PDB
Entry: 5KJ0
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Original site: 5KJ0 
HEADER    TRANSCRIPTION/INHIBITOR                 17-JUN-16   5KJ0              
TITLE     CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX   
TITLE    2 WITH DB-1-264-2                                                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: BROMODOMAIN-CONTAINING PROTEIN 4;                          
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 44-168;                                       
COMPND   5 SYNONYM: PROTEIN HUNK1;                                              
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: BRD4, HUNK1;                                                   
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)-R3;                              
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PNIC28-BSA4                               
KEYWDS    BROMODOMAIN, CAP, HUNK1, MCAP, PROTEIN BINDING-INHIBITOR COMPLEX,     
KEYWDS   2 MITOTIC CHROMOSOME ASSOCIATED PROTEIN, CELL CYCLE, INHIBITOR,        
KEYWDS   3 TRANSCRIPTION-INHIBITOR COMPLEX                                      
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.-Y.ZHU,S.W.EMBER,E.SCHONBRUNN                                       
REVDAT   2   27-SEP-23 5KJ0    1       REMARK                                   
REVDAT   1   09-AUG-17 5KJ0    0                                                
JRNL        AUTH   L.W.KOBLAN,D.L.BUCKLEY,C.J.OTT,M.E.FITZGERALD,S.W.EMBER,     
JRNL        AUTH 2 J.Y.ZHU,S.LIU,J.M.ROBERTS,D.REMILLARD,S.VITTORI,W.ZHANG,     
JRNL        AUTH 3 E.SCHONBRUNN,J.E.BRADNER                                     
JRNL        TITL   ASSESSMENT OF BROMODOMAIN TARGET ENGAGEMENT BY A SERIES OF   
JRNL        TITL 2 BI2536 ANALOGUES WITH MINIATURIZED BET-BRET.                 
JRNL        REF    CHEMMEDCHEM                   V.  11  2575 2016              
JRNL        REFN                   ESSN 1860-7187                               
JRNL        PMID   27862999                                                     
JRNL        DOI    10.1002/CMDC.201600502                                       
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.51 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.9_1692                                      
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) : 1.51                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.37                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.400                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 96.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 20265                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : NULL                            
REMARK   3   R VALUE            (WORKING SET) : 0.139                           
REMARK   3   FREE R VALUE                     : 0.170                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1014                            
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 19.3758 -  2.8858    1.00     2990   158  0.1492 0.1609        
REMARK   3     2  2.8858 -  2.2917    1.00     2860   150  0.1405 0.1734        
REMARK   3     3  2.2917 -  2.0023    1.00     2833   149  0.1303 0.1633        
REMARK   3     4  2.0023 -  1.8194    1.00     2810   148  0.1311 0.1847        
REMARK   3     5  1.8194 -  1.6891    0.98     2734   144  0.1377 0.1738        
REMARK   3     6  1.6891 -  1.5896    0.95     2656   140  0.1322 0.2092        
REMARK   3     7  1.5896 -  1.5100    0.85     2368   125  0.1291 0.1548        
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)     : 0.090            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 14.500           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 16.55                          
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      :  0.009           1175                                  
REMARK   3   ANGLE     :  1.323           1591                                  
REMARK   3   CHIRALITY :  0.052            164                                  
REMARK   3   PLANARITY :  0.007            201                                  
REMARK   3   DIHEDRAL  : 14.920            485                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 7                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 42 THROUGH 51 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  13.8345  -9.2831  15.0330              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0859 T22:   0.0630                                     
REMARK   3      T33:   0.0561 T12:  -0.0095                                     
REMARK   3      T13:  -0.0358 T23:   0.0600                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.6823 L22:   2.2195                                     
REMARK   3      L33:   4.6358 L12:   0.5799                                     
REMARK   3      L13:   0.6543 L23:  -3.0425                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1789 S12:   0.0653 S13:  -0.2472                       
REMARK   3      S21:  -0.0105 S22:  -0.0378 S23:  -0.0510                       
REMARK   3      S31:   0.3036 S32:  -0.0462 S33:  -0.0688                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 52 THROUGH 75 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):   8.0861  10.8302  16.8529              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1025 T22:   0.0851                                     
REMARK   3      T33:   0.0654 T12:   0.0145                                     
REMARK   3      T13:  -0.0094 T23:   0.0099                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7594 L22:   1.0774                                     
REMARK   3      L33:   2.5518 L12:  -0.3082                                     
REMARK   3      L13:   0.9282 L23:  -1.0094                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1034 S12:  -0.1409 S13:   0.0191                       
REMARK   3      S21:   0.2092 S22:  -0.0118 S23:  -0.0336                       
REMARK   3      S31:  -0.2704 S32:  -0.1387 S33:   0.0922                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 76 THROUGH 96 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):   8.1004  -5.1551   1.4140              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0384 T22:   0.0442                                     
REMARK   3      T33:   0.0541 T12:  -0.0142                                     
REMARK   3      T13:  -0.0122 T23:  -0.0051                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.2419 L22:   3.4501                                     
REMARK   3      L33:   1.4377 L12:  -1.7902                                     
REMARK   3      L13:   0.5213 L23:   0.0688                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0144 S12:   0.0347 S13:  -0.1142                       
REMARK   3      S21:  -0.0677 S22:   0.0276 S23:   0.0776                       
REMARK   3      S31:   0.0340 S32:   0.0097 S33:  -0.0448                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 97 THROUGH 115 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):  14.2447  -2.2808  10.2683              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0678 T22:   0.0533                                     
REMARK   3      T33:   0.0384 T12:  -0.0043                                     
REMARK   3      T13:  -0.0112 T23:   0.0254                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.6394 L22:   3.9049                                     
REMARK   3      L33:   3.1423 L12:  -2.3841                                     
REMARK   3      L13:  -0.9978 L23:   2.4764                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0762 S12:  -0.0920 S13:  -0.0069                       
REMARK   3      S21:   0.1478 S22:   0.1193 S23:  -0.0409                       
REMARK   3      S31:   0.1355 S32:   0.0908 S33:   0.0176                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 116 THROUGH 139 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  16.0278   5.5966  10.8617              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0643 T22:   0.0563                                     
REMARK   3      T33:   0.0575 T12:  -0.0020                                     
REMARK   3      T13:  -0.0163 T23:   0.0095                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.8967 L22:   2.0570                                     
REMARK   3      L33:   6.7002 L12:  -1.0008                                     
REMARK   3      L13:  -1.3671 L23:   2.7437                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0071 S12:  -0.1038 S13:   0.0245                       
REMARK   3      S21:   0.0322 S22:   0.0768 S23:  -0.1469                       
REMARK   3      S31:  -0.1707 S32:   0.0632 S33:  -0.0676                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 140 THROUGH 144 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  18.1124  -2.5313  -8.6437              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1712 T22:   0.2070                                     
REMARK   3      T33:   0.0759 T12:  -0.0270                                     
REMARK   3      T13:   0.0297 T23:  -0.0371                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.2215 L22:   3.9502                                     
REMARK   3      L33:   3.1399 L12:  -0.0893                                     
REMARK   3      L13:  -0.7166 L23:  -3.4532                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1129 S12:   0.6805 S13:  -0.1375                       
REMARK   3      S21:  -0.7535 S22:  -0.0112 S23:  -0.1807                       
REMARK   3      S31:   0.1921 S32:   0.3722 S33:   0.1007                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 145 THROUGH 168 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  11.3918  12.8836   3.1163              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0677 T22:   0.0512                                     
REMARK   3      T33:   0.0666 T12:  -0.0081                                     
REMARK   3      T13:  -0.0179 T23:   0.0161                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.9743 L22:   2.8912                                     
REMARK   3      L33:   2.0081 L12:   0.1649                                     
REMARK   3      L13:   0.1460 L23:   0.6549                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0595 S12:  -0.0291 S13:   0.1943                       
REMARK   3      S21:  -0.0736 S22:   0.0840 S23:  -0.0337                       
REMARK   3      S31:  -0.2462 S32:   0.1189 S33:   0.0243                       
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 5KJ0 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-JUN-16.                  
REMARK 100 THE DEPOSITION ID IS D_1000222326.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 16-MAY-14                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU MICROMAX-007 HF             
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.54                               
REMARK 200  MONOCHROMATOR                  : MIRROR                             
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU SATURN 944+                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 20265                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.510                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 19.374                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.6                               
REMARK 200  DATA REDUNDANCY                : 4.000                              
REMARK 200  R MERGE                    (I) : 0.02100                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 41.4000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.51                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.55                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 81.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.40                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.06500                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 12.90                              
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: 4O74                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 42.38                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.13                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 12.5 MG/ML BRD4, 5MM HEPES PH 7.5,       
REMARK 280  50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM,    
REMARK 280  SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM DB-1-264-2, VAPOR          
REMARK 280  DIFFUSION, HANGING DROP, TEMPERATURE 291K                           
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       18.55500            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       38.86000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       22.35000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       38.86000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       18.55500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       22.35000            
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 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 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    HOH A   413     O    HOH A   420              2.12            
REMARK 500   O    HOH A   426     O    HOH A   434              2.17            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    HOH A   353     O    HOH A   430     3645     2.17            
REMARK 500   O    HOH A   368     O    HOH A   404     4445     2.18            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 6TB A 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO A 202                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO A 203                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO A 204                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO A 205                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO A 206                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO A 207                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO A 208                 
DBREF  5KJ0 A   44   168  UNP    O60885   BRD4_HUMAN      44    168             
SEQADV 5KJ0 SER A   42  UNP  O60885              EXPRESSION TAG                 
SEQADV 5KJ0 MET A   43  UNP  O60885              EXPRESSION TAG                 
SEQRES   1 A  127  SER MET ASN PRO PRO PRO PRO GLU THR SER ASN PRO ASN          
SEQRES   2 A  127  LYS PRO LYS ARG GLN THR ASN GLN LEU GLN TYR LEU LEU          
SEQRES   3 A  127  ARG VAL VAL LEU LYS THR LEU TRP LYS HIS GLN PHE ALA          
SEQRES   4 A  127  TRP PRO PHE GLN GLN PRO VAL ASP ALA VAL LYS LEU ASN          
SEQRES   5 A  127  LEU PRO ASP TYR TYR LYS ILE ILE LYS THR PRO MET ASP          
SEQRES   6 A  127  MET GLY THR ILE LYS LYS ARG LEU GLU ASN ASN TYR TYR          
SEQRES   7 A  127  TRP ASN ALA GLN GLU CYS ILE GLN ASP PHE ASN THR MET          
SEQRES   8 A  127  PHE THR ASN CYS TYR ILE TYR ASN LYS PRO GLY ASP ASP          
SEQRES   9 A  127  ILE VAL LEU MET ALA GLU ALA LEU GLU LYS LEU PHE LEU          
SEQRES  10 A  127  GLN LYS ILE ASN GLU LEU PRO THR GLU GLU                      
HET    6TB  A 201      80                                                       
HET    EDO  A 202      10                                                       
HET    EDO  A 203      10                                                       
HET    EDO  A 204      10                                                       
HET    EDO  A 205      10                                                       
HET    EDO  A 206      10                                                       
HET    EDO  A 207      10                                                       
HET    EDO  A 208      10                                                       
HETNAM     6TB 4-[[(7~{R})-8-CYCLOPENTYL-7-ETHYL-5-METHYL-6-                    
HETNAM   2 6TB  OXIDANYLIDENE-7~{H}-PTERIDIN-2-YL]-METHYL-AMINO]-3-             
HETNAM   3 6TB  METHOXY-~{N}-(1-METHYLPIPERIDIN-4-YL)BENZAMIDE                  
HETNAM     EDO 1,2-ETHANEDIOL                                                   
HETSYN     6TB (R)-4-((8-CYCLOPENTYL-7-ETHYL-5-METHYL-6-OXO-5,6,7,8-            
HETSYN   2 6TB  TETRAHYDROPTERIDIN-2-YL)(METHYL)AMINO)-3-METHOXY-N-(1-          
HETSYN   3 6TB  METHYLPIPERIDIN-4-YL)BENZAMIDE                                  
HETSYN     EDO ETHYLENE GLYCOL                                                  
FORMUL   2  6TB    C29 H41 N7 O3                                                
FORMUL   3  EDO    7(C2 H6 O2)                                                  
FORMUL  10  HOH   *143(H2 O)                                                    
HELIX    1 AA1 THR A   60  VAL A   69  1                                  10    
HELIX    2 AA2 VAL A   69  LYS A   76  1                                   8    
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    
SITE     1 AC1 12 TRP A  81  PRO A  82  GLN A  85  VAL A  87                    
SITE     2 AC1 12 LEU A  92  ASP A  96  ASN A 140  ILE A 146                    
SITE     3 AC1 12 HOH A 310  HOH A 316  HOH A 340  HOH A 391                    
SITE     1 AC2  6 ILE A 100  ILE A 101  LYS A 102  THR A 103                    
SITE     2 AC2  6 ASN A 135  HOH A 363                                          
SITE     1 AC3  5 ARG A  68  LYS A  72  VAL A 147  GLU A 151                    
SITE     2 AC3  5 HOH A 309                                                     
SITE     1 AC4  4 TYR A 137  LYS A 160  GLU A 163  HOH A 354                    
SITE     1 AC5  7 HIS A  77  GLN A  78  ILE A 126  ASN A 130                    
SITE     2 AC5  7 LEU A 158  ILE A 161  HOH A 350                               
SITE     1 AC6  6 PRO A  53  TRP A  81  LYS A  99  MET A 149                    
SITE     2 AC6  6 HOH A 311  HOH A 323                                          
SITE     1 AC7  7 HIS A  77  ASN A 130  THR A 134  LEU A 156                    
SITE     2 AC7  7 HOH A 312  HOH A 350  HOH A 356                               
SITE     1 AC8  7 GLN A  59  LEU A  63  GLN A  64  LEU A 114                    
SITE     2 AC8  7 ASN A 117  HOH A 321  HOH A 396                               
CRYST1   37.110   44.700   77.720  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      0.026947  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.022371  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.012867        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system