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Database: PDB
Entry: 5KDH
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HEADER    TRANSCRIPTION/INHIBITOR                 08-JUN-16   5KDH              
TITLE     CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX   
TITLE    2 WITH A DIHYDROPYRIDOPYRIMIDINE SCAFFOLD INHIBITOR                    
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,E.SCHONBRUNN                                                 
REVDAT   4   27-SEP-23 5KDH    1       REMARK                                   
REVDAT   3   11-DEC-19 5KDH    1       REMARK                                   
REVDAT   2   13-SEP-17 5KDH    1       REMARK                                   
REVDAT   1   02-AUG-17 5KDH    0                                                
JRNL        AUTH   A.M.AYOUB,L.M.L.HAWK,R.J.HERZIG,J.JIANG,A.J.WISNIEWSKI,      
JRNL        AUTH 2 C.T.GEE,P.ZHAO,J.Y.ZHU,N.BERNDT,N.K.OFFEI-ADDO,T.G.SCOTT,    
JRNL        AUTH 3 J.QI,J.E.BRADNER,T.R.WARD,E.SCHONBRUNN,G.I.GEORG,            
JRNL        AUTH 4 W.C.K.POMERANTZ                                              
JRNL        TITL   BET BROMODOMAIN INHIBITORS WITH ONE-STEP SYNTHESIS           
JRNL        TITL 2 DISCOVERED FROM VIRTUAL SCREEN.                              
JRNL        REF    J. MED. CHEM.                 V.  60  4805 2017              
JRNL        REFN                   ISSN 1520-4804                               
JRNL        PMID   28535045                                                     
JRNL        DOI    10.1021/ACS.JMEDCHEM.6B01336                                 
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.50 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) : 1.50                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 38.14                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.380                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 20641                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : NULL                            
REMARK   3   R VALUE            (WORKING SET) : 0.158                           
REMARK   3   FREE R VALUE                     : 0.184                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1033                            
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 38.1478 -  2.8692    1.00     2972   157  0.1589 0.1815        
REMARK   3     2  2.8692 -  2.2774    1.00     2843   149  0.1610 0.1944        
REMARK   3     3  2.2774 -  1.9896    0.99     2798   148  0.1457 0.1768        
REMARK   3     4  1.9896 -  1.8077    0.99     2784   146  0.1534 0.1641        
REMARK   3     5  1.8077 -  1.6781    0.99     2748   145  0.1572 0.1813        
REMARK   3     6  1.6781 -  1.5791    0.98     2736   144  0.1612 0.1717        
REMARK   3     7  1.5791 -  1.5001    0.98     2727   144  0.1835 0.2504        
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)     : 0.120            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 17.160           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 16.20                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 27.54                          
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           1178                                  
REMARK   3   ANGLE     :  1.269           1614                                  
REMARK   3   CHIRALITY :  0.052            165                                  
REMARK   3   PLANARITY :  0.007            210                                  
REMARK   3   DIHEDRAL  : 13.538            455                                  
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 60 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  11.9734  -7.4044   1.3021              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1558 T22:   0.1377                                     
REMARK   3      T33:   0.1595 T12:   0.0392                                     
REMARK   3      T13:   0.0365 T23:  -0.0023                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.5829 L22:   0.8925                                     
REMARK   3      L33:   5.3511 L12:  -1.4218                                     
REMARK   3      L13:   4.3291 L23:  -1.5366                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1125 S12:  -0.0562 S13:  -0.2115                       
REMARK   3      S21:   0.1297 S22:   0.1808 S23:  -0.0208                       
REMARK   3      S31:  -0.0111 S32:  -0.0693 S33:  -0.0403                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 61 THROUGH 68 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  28.4398  -0.0654  -2.7629              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1932 T22:   0.2104                                     
REMARK   3      T33:   0.2754 T12:  -0.0778                                     
REMARK   3      T13:  -0.0900 T23:   0.0445                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.4502 L22:   5.3036                                     
REMARK   3      L33:   2.7417 L12:  -3.3674                                     
REMARK   3      L13:   0.1205 L23:   0.2354                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1440 S12:  -0.2929 S13:  -0.3162                       
REMARK   3      S21:   0.2681 S22:  -0.2040 S23:  -0.9531                       
REMARK   3      S31:  -0.4296 S32:   0.4566 S33:  -0.0171                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 69 THROUGH 80 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):  20.9935   3.8926 -15.2873              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1693 T22:   0.0638                                     
REMARK   3      T33:   0.1849 T12:  -0.0269                                     
REMARK   3      T13:   0.0097 T23:   0.0077                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.5845 L22:   1.4176                                     
REMARK   3      L33:   4.1821 L12:  -0.7882                                     
REMARK   3      L13:   1.9298 L23:  -1.8182                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0104 S12:   0.1066 S13:   0.3747                       
REMARK   3      S21:  -0.0915 S22:   0.1026 S23:  -0.2098                       
REMARK   3      S31:  -0.3641 S32:   0.3529 S33:  -0.0529                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 81 THROUGH 96 )                   
REMARK   3    ORIGIN FOR THE GROUP (A):   4.9844  -3.2800 -16.8699              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1391 T22:   0.2859                                     
REMARK   3      T33:   0.1647 T12:   0.0282                                     
REMARK   3      T13:  -0.0257 T23:   0.0542                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.9727 L22:   1.8211                                     
REMARK   3      L33:   1.2848 L12:  -0.7610                                     
REMARK   3      L13:  -0.2147 L23:  -1.3650                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0786 S12:   0.4563 S13:   0.3317                       
REMARK   3      S21:  -0.1523 S22:   0.1892 S23:   0.4455                       
REMARK   3      S31:  -0.1863 S32:  -0.6967 S33:   0.0147                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 97 THROUGH 139 )                  
REMARK   3    ORIGIN FOR THE GROUP (A):  16.1046  -8.7003  -8.5616              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0778 T22:   0.0746                                     
REMARK   3      T33:   0.0943 T12:   0.0145                                     
REMARK   3      T13:   0.0159 T23:   0.0170                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.9327 L22:   2.1827                                     
REMARK   3      L33:   4.7408 L12:   0.3701                                     
REMARK   3      L13:   0.5394 L23:  -0.2433                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0823 S12:  -0.0402 S13:   0.0207                       
REMARK   3      S21:   0.0062 S22:   0.0012 S23:  -0.0788                       
REMARK   3      S31:   0.0921 S32:   0.0714 S33:   0.0643                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 140 THROUGH 144 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  12.0998 -10.3868 -28.1435              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.5400 T22:   0.2865                                     
REMARK   3      T33:   0.1927 T12:  -0.0190                                     
REMARK   3      T13:  -0.0139 T23:   0.0178                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.2600 L22:   3.8132                                     
REMARK   3      L33:   1.6290 L12:  -2.1271                                     
REMARK   3      L13:  -1.9104 L23:   1.9635                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0256 S12:   1.0158 S13:  -0.1124                       
REMARK   3      S21:  -1.6089 S22:  -0.0274 S23:  -0.0798                       
REMARK   3      S31:   0.7825 S32:  -0.9551 S33:   0.1184                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 145 THROUGH 168 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  26.2632  -4.4863 -15.6892              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1097 T22:   0.1860                                     
REMARK   3      T33:   0.1974 T12:  -0.0120                                     
REMARK   3      T13:   0.0447 T23:   0.0359                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.3528 L22:   2.4072                                     
REMARK   3      L33:   3.7497 L12:  -0.0198                                     
REMARK   3      L13:   3.1120 L23:   0.1809                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.2684 S12:   0.1196 S13:   0.3672                       
REMARK   3      S21:  -0.0669 S22:  -0.2815 S23:  -0.4169                       
REMARK   3      S31:   0.2521 S32:   0.4278 S33:  -0.0185                       
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 5KDH COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-JUN-16.                  
REMARK 100 THE DEPOSITION ID IS D_1000222063.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 17-FEB-16                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 22-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.00                               
REMARK 200  MONOCHROMATOR                  : ROSENBAUM-ROCK DOUBLE-CRYSTAL      
REMARK 200                                   SI(220)                            
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARMOSAIC 225 MM CCD               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 20642                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.500                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 38.135                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.0                               
REMARK 200  DATA REDUNDANCY                : 7.100                              
REMARK 200  R MERGE                    (I) : 0.03800                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 27.7800                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.50                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.54                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 7.30                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.35400                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 5.430                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER 2.5.6                                          
REMARK 200 STARTING MODEL: 4O7A                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 41.04                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.09                     
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 INHIBITOR, 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       21.06000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       30.80000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       24.28000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       30.80000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       21.06000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       24.28000            
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   OG1  THR A   103     O    HOH A   301              1.98            
REMARK 500   O    HOH A   301     O    HOH A   319              2.09            
REMARK 500   O    HOH A   374     O    HOH A   380              2.10            
REMARK 500   OD1  ASN A   130     O    HOH A   302              2.14            
REMARK 500   OE2  GLU A   168     O    HOH A   303              2.16            
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   378     O    HOH A   382     4545     2.12            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    ASN A  52      113.57   -163.28                                   
REMARK 500    ASN A  93       76.15     58.86                                   
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 6RX 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 SO4 A 203                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 204                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 5KJ0   RELATED DB: PDB                                   
DBREF  5KDH A   44   168  UNP    O60885   BRD4_HUMAN      44    168             
SEQADV 5KDH SER A   42  UNP  O60885              EXPRESSION TAG                 
SEQADV 5KDH 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    6RX  A 201      42                                                       
HET    EDO  A 202      10                                                       
HET    SO4  A 203       5                                                       
HET    SO4  A 204       5                                                       
HETNAM     6RX (5~{S})-1-ETHYL-5-(4-METHYLPHENYL)-8,9-DIHYDRO-5~{H}-            
HETNAM   2 6RX  FURO[3,4]PYRIDO[3,5-~{B}]PYRIMIDINE-2,4,6-TRIONE                
HETNAM     EDO 1,2-ETHANEDIOL                                                   
HETNAM     SO4 SULFATE ION                                                      
HETSYN     EDO ETHYLENE GLYCOL                                                  
FORMUL   2  6RX    C18 H17 N3 O4                                                
FORMUL   3  EDO    C2 H6 O2                                                     
FORMUL   4  SO4    2(O4 S 2-)                                                   
FORMUL   6  HOH   *96(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   88  ASN A   93  1                                   6    
HELIX    5 AA5 ASP A   96  ILE A  101  1                                   6    
HELIX    6 AA6 ASP A  106  ASN A  116  1                                  11    
HELIX    7 AA7 ASN A  121  ASN A  140  1                                  20    
HELIX    8 AA8 ASP A  144  ASN A  162  1                                  19    
SITE     1 AC1 10 TRP A  81  PRO A  82  VAL A  87  LEU A  92                    
SITE     2 AC1 10 ASN A 116  ASN A 140  ILE A 146  HOH A 307                    
SITE     3 AC1 10 HOH A 320  HOH A 342                                          
SITE     1 AC2  6 SER A  51  ASN A  52  LYS A  57  TRP A  81                    
SITE     2 AC2  6 TYR A 118  HOH A 313                                          
SITE     1 AC3  5 LYS A  57  LYS A  91  LYS A  99  LYS A 102                    
SITE     2 AC3  5 HOH A 306                                                     
SITE     1 AC4  2 ASP A 145  MET A 149                                          
CRYST1   42.120   48.560   61.600  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      0.023742  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.020593  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.016234        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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