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Database: PDB
Entry: 6CD4
LinkDB: 6CD4
Original site: 6CD4 
HEADER    TRANSCRIPTION/INHIBITOR                 08-FEB-18   6CD4              
TITLE     CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX   
TITLE    2 WITH THE INHIBITOR JWG046                                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: BROMODOMAIN-CONTAINING PROTEIN 4;                          
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: 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: 562                                         
KEYWDS    KINASE, INHIBITOR, BRD4, TRANSCRIPTION, TRANSCRIPTION-INHIBITOR       
KEYWDS   2 COMPLEX                                                              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    X.XU,S.C.BLACKLOW                                                     
REVDAT   6   04-OCT-23 6CD4    1       REMARK                                   
REVDAT   5   01-JAN-20 6CD4    1       REMARK                                   
REVDAT   4   17-APR-19 6CD4    1       REMARK                                   
REVDAT   3   20-FEB-19 6CD4    1       REMARK                                   
REVDAT   2   03-OCT-18 6CD4    1       JRNL                                     
REVDAT   1   29-AUG-18 6CD4    0                                                
JRNL        AUTH   J.WANG,T.ERAZO,F.M.FERGUSON,D.L.BUCKLEY,N.GOMEZ,             
JRNL        AUTH 2 P.MUNOZ-GUARDIOLA,N.DIEGUEZ-MARTINEZ,X.DENG,M.HAO,           
JRNL        AUTH 3 W.MASSEFSKI,O.FEDOROV,N.K.OFFEI-ADDO,P.M.PARK,L.DAI,         
JRNL        AUTH 4 A.DIBONA,K.BECHT,N.D.KIM,M.R.MCKEOWN,J.M.ROBERTS,J.ZHANG,    
JRNL        AUTH 5 T.SIM,D.R.ALESSI,J.E.BRADNER,J.M.LIZCANO,S.C.BLACKLOW,J.QI,  
JRNL        AUTH 6 X.XU,N.S.GRAY                                                
JRNL        TITL   STRUCTURAL AND ATROPISOMERIC FACTORS GOVERNING THE           
JRNL        TITL 2 SELECTIVITY OF PYRIMIDO-BENZODIAZIPINONES AS INHIBITORS OF   
JRNL        TITL 3 KINASES AND BROMODOMAINS.                                    
JRNL        REF    ACS CHEM. BIOL.               V.  13  2438 2018              
JRNL        REFN                   ESSN 1554-8937                               
JRNL        PMID   30102854                                                     
JRNL        DOI    10.1021/ACSCHEMBIO.7B00638                                   
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.23 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (1.11.1_2575)                                 
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) : 1.23                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 38.09                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.350                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 96.1                           
REMARK   3   NUMBER OF REFLECTIONS             : 35909                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.157                           
REMARK   3   R VALUE            (WORKING SET) : 0.157                           
REMARK   3   FREE R VALUE                     : 0.168                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1794                            
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 38.1081 -  2.8909    0.98     2853   159  0.1642 0.1776        
REMARK   3     2  2.8909 -  2.2947    0.98     2721   161  0.1446 0.1664        
REMARK   3     3  2.2947 -  2.0046    0.99     2717   155  0.1321 0.1367        
REMARK   3     4  2.0046 -  1.8214    0.99     2715   128  0.1414 0.1369        
REMARK   3     5  1.8214 -  1.6908    0.99     2710   144  0.1485 0.1454        
REMARK   3     6  1.6908 -  1.5911    0.99     2713   134  0.1476 0.1715        
REMARK   3     7  1.5911 -  1.5114    1.00     2713   135  0.1483 0.1478        
REMARK   3     8  1.5114 -  1.4456    1.00     2708   136  0.1565 0.1779        
REMARK   3     9  1.4456 -  1.3900    1.00     2691   128  0.1740 0.1770        
REMARK   3    10  1.3900 -  1.3420    1.00     2700   134  0.1847 0.2168        
REMARK   3    11  1.3420 -  1.3000    1.00     2703   149  0.1985 0.2033        
REMARK   3    12  1.3000 -  1.2629    0.91     2437   127  0.2459 0.2643        
REMARK   3    13  1.2629 -  1.2296    0.65     1734   104  0.3209 0.3507        
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)     : 0.110            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 17.060           
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      :  0.007           1104                                  
REMARK   3   ANGLE     :  1.124           1508                                  
REMARK   3   CHIRALITY :  0.068            160                                  
REMARK   3   PLANARITY :  0.009            194                                  
REMARK   3   DIHEDRAL  : 16.238            419                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 11                                         
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 43 THROUGH 47 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  22.1043 -11.9323 -20.1617              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1868 T22:   0.1808                                     
REMARK   3      T33:   0.1752 T12:  -0.0134                                     
REMARK   3      T13:   0.0172 T23:  -0.0249                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.7588 L22:   0.8633                                     
REMARK   3      L33:   2.2201 L12:  -0.1672                                     
REMARK   3      L13:  -3.4947 L23:   0.3717                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1315 S12:  -0.1558 S13:   0.1181                       
REMARK   3      S21:   0.4647 S22:   0.1406 S23:  -0.0074                       
REMARK   3      S31:  -0.1870 S32:   0.2868 S33:   0.0260                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 48 THROUGH 60 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):   5.3380  -5.8898 -31.0356              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1620 T22:   0.1784                                     
REMARK   3      T33:   0.1623 T12:  -0.0085                                     
REMARK   3      T13:   0.0109 T23:  -0.0188                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.5732 L22:   0.5547                                     
REMARK   3      L33:   0.9597 L12:   0.2930                                     
REMARK   3      L13:   0.6363 L23:  -0.3167                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0475 S12:   0.1890 S13:  -0.0994                       
REMARK   3      S21:  -0.0999 S22:  -0.0041 S23:  -0.0239                       
REMARK   3      S31:  -0.0138 S32:   0.1287 S33:   0.0557                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 61 THROUGH 68 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  -5.3136  -2.3716 -20.8051              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1244 T22:   0.1382                                     
REMARK   3      T33:   0.1594 T12:   0.0086                                     
REMARK   3      T13:   0.0101 T23:  -0.0126                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.3764 L22:   2.1383                                     
REMARK   3      L33:   3.2795 L12:  -0.4861                                     
REMARK   3      L13:   1.1323 L23:   1.2568                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0591 S12:  -0.0496 S13:  -0.0577                       
REMARK   3      S21:  -0.0784 S22:  -0.0014 S23:   0.0309                       
REMARK   3      S31:   0.0229 S32:  -0.2048 S33:   0.1581                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 69 THROUGH 75 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):   0.7027  -2.5241 -12.1763              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1642 T22:   0.1668                                     
REMARK   3      T33:   0.1539 T12:   0.0264                                     
REMARK   3      T13:  -0.0058 T23:  -0.0054                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.9168 L22:   1.1196                                     
REMARK   3      L33:   2.0804 L12:  -0.1162                                     
REMARK   3      L13:   1.5409 L23:   0.1494                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0811 S12:  -0.1468 S13:   0.0821                       
REMARK   3      S21:   0.0335 S22:   0.0665 S23:   0.0483                       
REMARK   3      S31:  -0.2721 S32:  -0.3830 S33:  -0.0246                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 76 THROUGH 83 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):   7.4060  -5.8109  -4.8169              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1918 T22:   0.1642                                     
REMARK   3      T33:   0.1380 T12:  -0.0109                                     
REMARK   3      T13:   0.0034 T23:  -0.0225                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.1865 L22:   2.0011                                     
REMARK   3      L33:   1.5364 L12:  -0.6036                                     
REMARK   3      L13:   0.5766 L23:  -0.4984                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0694 S12:  -0.3461 S13:   0.0029                       
REMARK   3      S21:   0.2726 S22:   0.0472 S23:   0.0676                       
REMARK   3      S31:  -0.0755 S32:   0.0375 S33:  -0.0124                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 84 THROUGH 106 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):  18.2067 -14.7736 -13.6407              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1361 T22:   0.2017                                     
REMARK   3      T33:   0.1308 T12:   0.0111                                     
REMARK   3      T13:  -0.0086 T23:  -0.0034                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.4392 L22:   1.9519                                     
REMARK   3      L33:   1.5931 L12:  -0.2389                                     
REMARK   3      L13:  -0.7339 L23:   0.7488                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0516 S12:  -0.2573 S13:  -0.0847                       
REMARK   3      S21:   0.1400 S22:   0.1530 S23:  -0.0934                       
REMARK   3      S31:   0.0947 S32:   0.3090 S33:  -0.0777                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 107 THROUGH 115 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   6.7516  -3.8321 -20.2195              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1455 T22:   0.1288                                     
REMARK   3      T33:   0.1366 T12:  -0.0080                                     
REMARK   3      T13:   0.0130 T23:  -0.0017                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.6819 L22:   1.7464                                     
REMARK   3      L33:   2.7627 L12:  -0.8515                                     
REMARK   3      L13:   0.4250 L23:  -0.7963                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0006 S12:  -0.1274 S13:   0.1874                       
REMARK   3      S21:   0.1702 S22:   0.0079 S23:  -0.0868                       
REMARK   3      S31:  -0.2869 S32:   0.0304 S33:  -0.0467                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 116 THROUGH 121 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   1.8063  -6.4184 -28.6573              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1310 T22:   0.1414                                     
REMARK   3      T33:   0.1443 T12:   0.0107                                     
REMARK   3      T13:  -0.0077 T23:  -0.0067                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.4623 L22:   0.8386                                     
REMARK   3      L33:   1.3134 L12:   0.2865                                     
REMARK   3      L13:   0.5216 L23:   0.2438                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0650 S12:   0.0967 S13:  -0.0327                       
REMARK   3      S21:  -0.0872 S22:   0.0092 S23:   0.0274                       
REMARK   3      S31:  -0.0616 S32:  -0.1025 S33:  -0.0526                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 122 THROUGH 139 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   4.8797 -15.8056 -15.6367              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1154 T22:   0.1188                                     
REMARK   3      T33:   0.1351 T12:  -0.0129                                     
REMARK   3      T13:   0.0021 T23:   0.0075                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.9909 L22:   1.7465                                     
REMARK   3      L33:   1.7449 L12:  -0.7174                                     
REMARK   3      L13:   0.6307 L23:  -0.9679                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0455 S12:  -0.0442 S13:  -0.0333                       
REMARK   3      S21:   0.0499 S22:  -0.0084 S23:   0.0539                       
REMARK   3      S31:  -0.0140 S32:  -0.0167 S33:  -0.0374                       
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 140 THROUGH 144 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  11.1368 -21.3583  -1.5917              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2386 T22:   0.1790                                     
REMARK   3      T33:   0.1716 T12:  -0.0429                                     
REMARK   3      T13:   0.0092 T23:   0.0289                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.5062 L22:   3.2728                                     
REMARK   3      L33:   4.1749 L12:   1.7338                                     
REMARK   3      L13:  -0.3770 L23:  -0.9663                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0624 S12:  -0.2558 S13:  -0.0798                       
REMARK   3      S21:   0.4249 S22:  -0.1968 S23:  -0.0508                       
REMARK   3      S31:   0.2223 S32:   0.2505 S33:   0.1884                       
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 145 THROUGH 166 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  -2.1636 -11.4663  -8.7934              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1427 T22:   0.1425                                     
REMARK   3      T33:   0.1613 T12:  -0.0136                                     
REMARK   3      T13:   0.0316 T23:   0.0003                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.6439 L22:   2.1954                                     
REMARK   3      L33:   4.2973 L12:  -1.6233                                     
REMARK   3      L13:   2.2933 L23:  -1.3106                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1125 S12:  -0.1403 S13:  -0.3223                       
REMARK   3      S21:   0.1269 S22:   0.0895 S23:   0.2239                       
REMARK   3      S31:   0.0606 S32:  -0.4139 S33:  -0.1734                       
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 6CD4 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-FEB-18.                  
REMARK 100 THE DEPOSITION ID IS D_1000232565.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 22-OCT-15                          
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               : APS                                
REMARK 200  BEAMLINE                       : 24-ID-C                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9792                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS3 S 6M              
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 35971                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.230                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 56.620                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.3                               
REMARK 200  DATA REDUNDANCY                : 5.900                              
REMARK 200  R MERGE                    (I) : 0.04300                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 19.6000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.23                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.25                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 60.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.30                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.68900                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.100                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHENIX                                                
REMARK 200 STARTING MODEL: 4WIV                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 41.06                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.09                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 100MM SODIUM NITRATE, 5% ETHYLENE        
REMARK 280  GLYCOL, 18% (W/V) PEG3350, VAPOR DIFFUSION, TEMPERATURE 295K        
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       21.57850            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       28.30900            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       25.74100            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       28.30900            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       21.57850            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       25.74100            
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 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     SER A    42                                                      
REMARK 465     GLU A   167                                                      
REMARK 465     GLU A   168                                                      
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     LYS A  72    CG   CD   CE   NZ                                   
REMARK 470     LYS A  76    CG   CD   CE   NZ                                   
REMARK 470     LYS A  91    CG   CD   CE   NZ                                   
REMARK 470     LYS A 155    CG   CD   CE   NZ                                   
REMARK 470     GLU A 163    CG   CD   OE1  OE2                                  
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   436     O    HOH A   444              1.83            
REMARK 500   O    HOH A   420     O    HOH A   423              1.86            
REMARK 500   O    HOH A   332     O    HOH A   428              1.90            
REMARK 500   O    HOH A   418     O    HOH A   427              2.08            
REMARK 500   O    HOH A   378     O    HOH A   419              2.11            
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 EX1 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                 
DBREF  6CD4 A   42   168  UNP    O60885   BRD4_HUMAN      42    168             
SEQRES   1 A  127  SER THR 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    EX1  A 201      86                                                       
HET    EDO  A 202      10                                                       
HET    EDO  A 203      10                                                       
HET    EDO  A 204      10                                                       
HETNAM     EX1 2-({2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL)PIPERIDINE-           
HETNAM   2 EX1  1-CARBONYL]PHENYL}AMINO)-5-METHYL-11-(PROPAN-2-YL)-5,           
HETNAM   3 EX1  11-DIHYDRO-6H-PYRIMIDO[4,5-B][1,4]BENZODIAZEPIN-6-ONE           
HETNAM     EDO 1,2-ETHANEDIOL                                                   
HETSYN     EDO ETHYLENE GLYCOL                                                  
FORMUL   2  EX1    C33 H42 N8 O3                                                
FORMUL   3  EDO    3(C2 H6 O2)                                                  
FORMUL   6  HOH   *151(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 14 TRP A  81  PRO A  82  PHE A  83  LEU A  94                    
SITE     2 AC1 14 GLU A 115  ASN A 116  TYR A 139  ASN A 140                    
SITE     3 AC1 14 ILE A 146  EDO A 204  HOH A 317  HOH A 329                    
SITE     4 AC1 14 HOH A 370  HOH A 412                                          
SITE     1 AC2  5 SER A  51  ASN A  52  LYS A  57  TYR A 118                    
SITE     2 AC2  5 HOH A 335                                                     
SITE     1 AC3  6 ILE A 100  ILE A 101  LYS A 102  THR A 103                    
SITE     2 AC3  6 ASN A 135  HOH A 315                                          
SITE     1 AC4  3 GLU A 115  ASN A 116  EX1 A 201                               
CRYST1   43.157   51.482   56.618  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      0.023171  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.019424  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.017662        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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