GenomeNet

Database: PDB
Entry: 5D3N
LinkDB: 5D3N
Original site: 5D3N 
HEADER    TRANSCRIPTION                           06-AUG-15   5D3N              
TITLE     FIRST BROMODOMAIN OF BRD4 BOUND TO INHIBITOR XD40                     
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: BROMODOMAIN-CONTAINING PROTEIN 4;                          
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: FIRST BROMODOMAIN, 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: 562                                         
KEYWDS    GENE REGULATION, BROMODOMAIN, INHIBITOR, TRANSCRIPTION                
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    D.WOHLWEND,M.HUEGLE                                                   
REVDAT   3   06-SEP-17 5D3N    1       REMARK                                   
REVDAT   2   09-MAR-16 5D3N    1       JRNL                                     
REVDAT   1   20-JAN-16 5D3N    0                                                
JRNL        AUTH   M.HUGLE,X.LUCAS,G.WEITZEL,D.OSTROVSKYI,B.BREIT,S.GERHARDT,   
JRNL        AUTH 2 O.EINSLE,S.GUNTHER,D.WOHLWEND                                
JRNL        TITL   4-ACYL PYRROLE DERIVATIVES YIELD NOVEL VECTORS FOR DESIGNING 
JRNL        TITL 2 INHIBITORS OF THE ACETYL-LYSINE RECOGNITION SITE OF BRD4(1). 
JRNL        REF    J.MED.CHEM.                   V.  59  1518 2016              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   26731611                                                     
JRNL        DOI    10.1021/ACS.JMEDCHEM.5B01267                                 
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.15 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.8.0071                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.15                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 39.55                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 6975                           
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.211                           
REMARK   3   R VALUE            (WORKING SET) : 0.208                           
REMARK   3   FREE R VALUE                     : 0.235                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 9.900                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 764                             
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.15                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.21                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 509                          
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 100.0                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3080                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 49                           
REMARK   3   BIN FREE R VALUE                    : 0.4540                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1056                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 26                                      
REMARK   3   SOLVENT ATOMS            : 62                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 40.81                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 3.93000                                              
REMARK   3    B22 (A**2) : -1.74000                                             
REMARK   3    B33 (A**2) : -2.19000                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.327         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.214         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.211         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 16.302        
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.948                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.933                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1131 ; 0.010 ; 0.020       
REMARK   3   BOND LENGTHS OTHERS               (A):  1074 ; 0.001 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  1546 ; 1.322 ; 1.997       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  2481 ; 0.789 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   129 ; 5.525 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    55 ;35.529 ;26.000       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   199 ;16.776 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     3 ;13.604 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   161 ; 0.065 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1281 ; 0.006 ; 0.021       
REMARK   3   GENERAL PLANES OTHERS             (A):   256 ; 0.006 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):   513 ; 1.111 ; 2.419       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):   512 ; 1.105 ; 2.414       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):   643 ; 1.703 ; 3.623       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):   644 ; 1.702 ; 3.628       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   618 ; 1.061 ; 2.510       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):   619 ; 1.060 ; 2.511       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):   904 ; 1.641 ; 3.744       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  4812 ; 4.210 ;22.898       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  4768 ; 4.152 ;22.794       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 12                                         
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    43        A    51                          
REMARK   3    ORIGIN FOR THE GROUP (A): -14.5441   8.9128  15.7204              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3407 T22:   0.1093                                     
REMARK   3      T33:   0.0808 T12:   0.0695                                     
REMARK   3      T13:  -0.0748 T23:  -0.0389                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.1700 L22:   0.4470                                     
REMARK   3      L33:   4.7989 L12:  -1.4284                                     
REMARK   3      L13:   1.1119 L23:  -0.2148                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1255 S12:  -0.1593 S13:   0.1384                       
REMARK   3      S21:   0.1471 S22:   0.1011 S23:  -0.1128                       
REMARK   3      S31:  -0.4165 S32:  -0.3937 S33:  -0.2265                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    52        A    59                          
REMARK   3    ORIGIN FOR THE GROUP (A): -14.6208  -6.0668  27.0579              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1527 T22:   0.1243                                     
REMARK   3      T33:   0.1792 T12:  -0.0430                                     
REMARK   3      T13:  -0.0031 T23:   0.0076                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1476 L22:   9.6614                                     
REMARK   3      L33:   1.2301 L12:   1.0472                                     
REMARK   3      L13:   0.0042 L23:  -1.6208                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0448 S12:  -0.0315 S13:   0.0042                       
REMARK   3      S21:   0.2814 S22:   0.0253 S23:   0.1452                       
REMARK   3      S31:   0.0632 S32:  -0.1827 S33:  -0.0701                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    60        A    70                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -7.2853 -14.4333  15.6700              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3543 T22:   0.2524                                     
REMARK   3      T33:   0.3002 T12:   0.0927                                     
REMARK   3      T13:  -0.0155 T23:   0.0674                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   6.3512 L22:   8.6556                                     
REMARK   3      L33:   4.6280 L12:  -0.8425                                     
REMARK   3      L13:  -1.2201 L23:   3.6582                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1469 S12:  -0.1479 S13:   0.0489                       
REMARK   3      S21:   0.8169 S22:   0.0630 S23:  -0.4128                       
REMARK   3      S31:   0.7895 S32:   0.8465 S33:  -0.2098                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    71        A    86                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -4.1918  -2.8478   4.0114              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0480 T22:   0.1417                                     
REMARK   3      T33:   0.3927 T12:   0.0450                                     
REMARK   3      T13:   0.0738 T23:   0.0810                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.0272 L22:  10.7152                                     
REMARK   3      L33:   7.6066 L12:  -2.7389                                     
REMARK   3      L13:   1.2718 L23:   2.1557                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0209 S12:  -0.0159 S13:  -0.4050                       
REMARK   3      S21:  -0.0260 S22:   0.0840 S23:  -0.5808                       
REMARK   3      S31:   0.4698 S32:   0.6346 S33:  -0.1050                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    87        A    98                          
REMARK   3    ORIGIN FOR THE GROUP (A): -13.9706  13.0136   3.3182              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0926 T22:   0.1633                                     
REMARK   3      T33:   0.0698 T12:   0.0335                                     
REMARK   3      T13:   0.0369 T23:   0.0232                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.1479 L22:   1.9210                                     
REMARK   3      L33:   4.7917 L12:   0.7564                                     
REMARK   3      L13:   3.4251 L23:   0.0986                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2741 S12:   0.6785 S13:   0.1537                       
REMARK   3      S21:  -0.0272 S22:   0.3833 S23:  -0.1714                       
REMARK   3      S31:  -0.6287 S32:  -0.0595 S33:  -0.1092                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    99        A   109                          
REMARK   3    ORIGIN FOR THE GROUP (A): -18.2367   4.7282   8.3910              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0920 T22:   0.1339                                     
REMARK   3      T33:   0.0817 T12:   0.0033                                     
REMARK   3      T13:  -0.0032 T23:   0.0046                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.7045 L22:   2.3596                                     
REMARK   3      L33:   2.3386 L12:  -2.2119                                     
REMARK   3      L13:   1.7015 L23:  -2.2935                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1467 S12:  -0.0116 S13:   0.1068                       
REMARK   3      S21:   0.0837 S22:   0.1174 S23:  -0.0557                       
REMARK   3      S31:  -0.1037 S32:  -0.1983 S33:   0.0293                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   110        A   117                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -7.7000  -3.3324  17.5940              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1159 T22:   0.1807                                     
REMARK   3      T33:   0.2151 T12:  -0.0617                                     
REMARK   3      T13:  -0.0766 T23:   0.0700                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.6269 L22:   5.5886                                     
REMARK   3      L33:   9.1337 L12:  -6.5227                                     
REMARK   3      L13:   2.3110 L23:  -1.9335                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0542 S12:  -0.4055 S13:   0.5510                       
REMARK   3      S21:   0.0663 S22:   0.3070 S23:  -0.5080                       
REMARK   3      S31:   0.1100 S32:   0.4019 S33:  -0.2528                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   118        A   127                          
REMARK   3    ORIGIN FOR THE GROUP (A): -16.6053  -9.5072  17.7995              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1443 T22:   0.1596                                     
REMARK   3      T33:   0.0620 T12:  -0.0402                                     
REMARK   3      T13:   0.0558 T23:  -0.0055                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0427 L22:   5.9574                                     
REMARK   3      L33:   6.1169 L12:   0.4988                                     
REMARK   3      L13:  -0.3481 L23:  -3.5101                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0269 S12:   0.0126 S13:   0.0126                       
REMARK   3      S21:  -0.0595 S22:   0.0962 S23:   0.1852                       
REMARK   3      S31:   0.5105 S32:  -0.4782 S33:  -0.0693                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   128        A   142                          
REMARK   3    ORIGIN FOR THE GROUP (A): -17.9461  -1.0458   1.8050              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0497 T22:   0.3691                                     
REMARK   3      T33:   0.0348 T12:  -0.0536                                     
REMARK   3      T13:   0.0042 T23:  -0.0233                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.5094 L22:  10.2042                                     
REMARK   3      L33:  10.2158 L12:  -2.1096                                     
REMARK   3      L13:   3.4180 L23:  -5.1416                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1605 S12:   0.2339 S13:  -0.0284                       
REMARK   3      S21:  -0.5549 S22:  -0.1345 S23:   0.1735                       
REMARK   3      S31:   0.5722 S32:  -0.3761 S33:  -0.0260                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   143        A   150                          
REMARK   3    ORIGIN FOR THE GROUP (A): -12.1139  -0.0683  -6.0490              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2397 T22:   0.1626                                     
REMARK   3      T33:   0.1051 T12:   0.0325                                     
REMARK   3      T13:   0.1128 T23:  -0.0278                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.5375 L22:   2.0776                                     
REMARK   3      L33:   8.2965 L12:  -1.3103                                     
REMARK   3      L13:   0.8610 L23:  -3.8875                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1992 S12:   0.2699 S13:  -0.0979                       
REMARK   3      S21:   0.0050 S22:   0.0358 S23:  -0.0772                       
REMARK   3      S31:  -0.0317 S32:  -0.3014 S33:   0.1634                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   151        A   158                          
REMARK   3    ORIGIN FOR THE GROUP (A): -11.3122 -10.2786  -0.0011              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0910 T22:   0.1124                                     
REMARK   3      T33:   0.1429 T12:   0.0131                                     
REMARK   3      T13:   0.0181 T23:  -0.0301                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.0551 L22:   6.9976                                     
REMARK   3      L33:   6.0986 L12:  -0.1503                                     
REMARK   3      L13:  -4.9523 L23:  -2.8000                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0797 S12:   0.1902 S13:  -0.1693                       
REMARK   3      S21:  -0.0542 S22:  -0.0466 S23:   0.0490                       
REMARK   3      S31:   0.1108 S32:  -0.1589 S33:   0.1262                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   159        A   168                          
REMARK   3    ORIGIN FOR THE GROUP (A): -10.8674 -19.5711  10.6974              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2017 T22:   0.1022                                     
REMARK   3      T33:   0.2536 T12:  -0.0036                                     
REMARK   3      T13:   0.0090 T23:  -0.0150                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.8111 L22:   0.7332                                     
REMARK   3      L33:   8.2303 L12:   0.1023                                     
REMARK   3      L13:   0.1820 L23:  -2.3865                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0306 S12:   0.1775 S13:  -0.1176                       
REMARK   3      S21:  -0.0102 S22:  -0.0010 S23:  -0.0707                       
REMARK   3      S31:   0.1754 S32:  -0.0271 S33:  -0.0296                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS                                                           
REMARK   4                                                                      
REMARK   4 5D3N COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 06-AUG-15.                  
REMARK 100 THE DEPOSITION ID IS D_1000212621.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 18-JAN-13                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
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) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MAR SCANNER 345 MM PLATE           
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : IMOSFLM                            
REMARK 200  DATA SCALING SOFTWARE          : SCALA 3.3.21                       
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 9604                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.000                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 43.500                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.8                               
REMARK 200  DATA REDUNDANCY                : 4.000                              
REMARK 200  R MERGE                    (I) : 0.08100                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 9.5000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.00                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.11                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.51200                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.400                              
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: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 45.08                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.24                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: TACSIMATE, VAPOR DIFFUSION, SITTING      
REMARK 280  DROP, TEMPERATURE 293K                                              
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       19.54000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       39.55500            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       21.75000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       39.55500            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       19.54000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       21.75000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 0 ANGSTROM**2                             
REMARK 350 SURFACE AREA OF THE COMPLEX: 7460 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 0.0 KCAL/MOL                          
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 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   NE2  GLN A   123     O    HOH A   301              2.15            
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      104.71   -165.13                                   
REMARK 500    LEU A  94       77.52   -113.93                                   
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 L40 A 201                 
DBREF  5D3N A   43   168  UNP    O60885   BRD4_HUMAN      43    168             
SEQADV 5D3N MET A   43  UNP  O60885    THR    43 ENGINEERED MUTATION            
SEQRES   1 A  126  MET ASN PRO PRO PRO PRO GLU THR SER ASN PRO ASN LYS          
SEQRES   2 A  126  PRO LYS ARG GLN THR ASN GLN LEU GLN TYR LEU LEU ARG          
SEQRES   3 A  126  VAL VAL LEU LYS THR LEU TRP LYS HIS GLN PHE ALA TRP          
SEQRES   4 A  126  PRO PHE GLN GLN PRO VAL ASP ALA VAL LYS LEU ASN LEU          
SEQRES   5 A  126  PRO ASP TYR TYR LYS ILE ILE LYS THR PRO MET ASP MET          
SEQRES   6 A  126  GLY THR ILE LYS LYS ARG LEU GLU ASN ASN TYR TYR TRP          
SEQRES   7 A  126  ASN ALA GLN GLU CYS ILE GLN ASP PHE ASN THR MET PHE          
SEQRES   8 A  126  THR ASN CYS TYR ILE TYR ASN LYS PRO GLY ASP ASP ILE          
SEQRES   9 A  126  VAL LEU MET ALA GLU ALA LEU GLU LYS LEU PHE LEU GLN          
SEQRES  10 A  126  LYS ILE ASN GLU LEU PRO THR GLU GLU                          
HET    L40  A 201      26                                                       
HETNAM     L40 4-ACETYL-3-ETHYL-5-METHYL-N-[2-METHYL-5-                         
HETNAM   2 L40  (METHYLSULFAMOYL)PHENYL]-1H-PYRROLE-2-CARBOXAMIDE               
FORMUL   2  L40    C18 H23 N3 O4 S                                              
FORMUL   3  HOH   *62(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  GLU A  163  1                                  20    
SITE     1 AC1 12 TRP A  81  PRO A  82  VAL A  87  LYS A  91                    
SITE     2 AC1 12 LEU A  92  ASP A  96  LYS A  99  ASN A 140                    
SITE     3 AC1 12 ILE A 146  HOH A 316  HOH A 325  HOH A 341                    
CRYST1   39.080   43.500   79.110  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      0.025589  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.022989  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.012641        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system