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Database: PDB
Entry: 5D3T
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HEADER    TRANSCRIPTION                           06-AUG-15   5D3T              
TITLE     FIRST BROMODOMAIN OF BRD4 BOUND TO INHIBITOR XD47                     
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: BROMODOMAIN-CONTAINING PROTEIN 4;                          
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: FIRST BROMODOMAIN, UNP RESIDUES 42-168;                    
COMPND   5 SYNONYM: PROTEIN HUNK1;                                              
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MUTATION: 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 5D3T    1       REMARK                                   
REVDAT   2   09-MAR-16 5D3T    1       JRNL                                     
REVDAT   1   20-JAN-16 5D3T    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.    1.93 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) : 1.93                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 13.20                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.4                           
REMARK   3   NUMBER OF REFLECTIONS             : 9284                           
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) : 0.172                           
REMARK   3   R VALUE            (WORKING SET) : 0.169                           
REMARK   3   FREE R VALUE                     : 0.201                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 9.800                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1006                            
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) : 1.93                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.98                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 677                          
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 100.0                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2260                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 67                           
REMARK   3   BIN FREE R VALUE                    : 0.2480                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1062                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 30                                      
REMARK   3   SOLVENT ATOMS            : 197                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 23.14                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.93000                                              
REMARK   3    B22 (A**2) : -1.14000                                             
REMARK   3    B33 (A**2) : 0.21000                                              
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): 0.191         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.151         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.102         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 6.208         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.958                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.937                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1141 ; 0.008 ; 0.020       
REMARK   3   BOND LENGTHS OTHERS               (A):  1089 ; 0.004 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  1556 ; 1.325 ; 2.000       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  2514 ; 0.763 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   130 ; 5.597 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    55 ;39.479 ;25.636       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   201 ;14.312 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     4 ;26.889 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   161 ; 0.069 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1289 ; 0.006 ; 0.021       
REMARK   3   GENERAL PLANES OTHERS             (A):   255 ; 0.001 ; 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):   517 ; 0.582 ; 1.203       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):   516 ; 0.576 ; 1.198       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):   648 ; 0.991 ; 1.794       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):   649 ; 0.993 ; 1.800       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   624 ; 0.655 ; 1.316       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):   624 ; 0.638 ; 1.316       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):   909 ; 1.051 ; 1.946       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  5018 ; 4.318 ;12.371       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  4806 ; 3.939 ;11.603       
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  : 7                                          
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    42        A    49                          
REMARK   3    ORIGIN FOR THE GROUP (A):  15.5918  11.0875 -13.3151              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0546 T22:   0.0280                                     
REMARK   3      T33:   0.0498 T12:  -0.0267                                     
REMARK   3      T13:   0.0032 T23:   0.0086                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.1700 L22:   5.9000                                     
REMARK   3      L33:   5.3864 L12:   0.9758                                     
REMARK   3      L13:   1.2966 L23:   3.1232                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0498 S12:   0.0363 S13:   0.1860                       
REMARK   3      S21:  -0.1188 S22:   0.0701 S23:  -0.3788                       
REMARK   3      S31:  -0.2698 S32:   0.0343 S33:  -0.1199                       
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    50        A    63                          
REMARK   3    ORIGIN FOR THE GROUP (A):  12.9723  -7.7120 -25.1008              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2487 T22:   0.0492                                     
REMARK   3      T33:   0.0499 T12:   0.0561                                     
REMARK   3      T13:   0.0356 T23:   0.0120                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.2851 L22:   1.2849                                     
REMARK   3      L33:   5.2643 L12:   0.0479                                     
REMARK   3      L13:  -1.6484 L23:  -2.0040                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0066 S12:   0.1176 S13:  -0.1733                       
REMARK   3      S21:  -0.3163 S22:  -0.0072 S23:   0.0690                       
REMARK   3      S31:   0.2652 S32:  -0.2478 S33:   0.0138                       
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    64        A    80                          
REMARK   3    ORIGIN FOR THE GROUP (A):   3.0952  -9.3034  -9.2888              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1558 T22:   0.2134                                     
REMARK   3      T33:   0.2869 T12:  -0.1241                                     
REMARK   3      T13:   0.0661 T23:   0.0206                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.1415 L22:   1.1331                                     
REMARK   3      L33:   3.0615 L12:  -0.3624                                     
REMARK   3      L13:  -1.1789 L23:   1.6602                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1908 S12:   0.1088 S13:  -0.2365                       
REMARK   3      S21:   0.3221 S22:  -0.2987 S23:   0.4048                       
REMARK   3      S31:   0.5954 S32:  -0.6122 S33:   0.4896                       
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    81        A   113                          
REMARK   3    ORIGIN FOR THE GROUP (A):  13.0693   5.5818  -6.7874              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0691 T22:   0.0152                                     
REMARK   3      T33:   0.0162 T12:   0.0246                                     
REMARK   3      T13:  -0.0248 T23:  -0.0079                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.1756 L22:   4.6410                                     
REMARK   3      L33:   2.7169 L12:   0.0052                                     
REMARK   3      L13:  -0.7380 L23:   1.3767                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1641 S12:  -0.1245 S13:   0.0765                       
REMARK   3      S21:   0.0274 S22:   0.0665 S23:   0.1701                       
REMARK   3      S31:  -0.1817 S32:   0.0548 S33:   0.0976                       
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   114        A   127                          
REMARK   3    ORIGIN FOR THE GROUP (A):  13.0663  -8.4469 -19.3734              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0617 T22:   0.0456                                     
REMARK   3      T33:   0.0695 T12:  -0.0203                                     
REMARK   3      T13:   0.0279 T23:  -0.0025                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.0545 L22:   3.5231                                     
REMARK   3      L33:   5.6270 L12:   0.3261                                     
REMARK   3      L13:  -1.8775 L23:   2.2136                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1367 S12:   0.1490 S13:   0.0596                       
REMARK   3      S21:  -0.1705 S22:   0.0901 S23:   0.2342                       
REMARK   3      S31:   0.1049 S32:  -0.2132 S33:   0.0466                       
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   128        A   148                          
REMARK   3    ORIGIN FOR THE GROUP (A):  15.9383  -1.6653   0.4776              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0416 T22:   0.0511                                     
REMARK   3      T33:   0.0102 T12:   0.0285                                     
REMARK   3      T13:   0.0028 T23:   0.0160                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.5403 L22:   4.6813                                     
REMARK   3      L33:   6.3795 L12:   0.6807                                     
REMARK   3      L13:   0.0233 L23:   0.7428                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0980 S12:  -0.3159 S13:  -0.0880                       
REMARK   3      S21:   0.3602 S22:   0.0320 S23:  -0.0911                       
REMARK   3      S31:   0.1673 S32:   0.1821 S33:   0.0661                       
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   149        A   167                          
REMARK   3    ORIGIN FOR THE GROUP (A):   9.8702 -14.3358  -5.2626              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0587 T22:   0.0656                                     
REMARK   3      T33:   0.0792 T12:   0.0011                                     
REMARK   3      T13:   0.0171 T23:   0.0277                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7218 L22:   5.5347                                     
REMARK   3      L33:   8.1392 L12:   0.1411                                     
REMARK   3      L13:   0.0986 L23:   4.5489                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0829 S12:   0.0234 S13:  -0.1205                       
REMARK   3      S21:   0.2672 S22:  -0.0555 S23:   0.0553                       
REMARK   3      S31:   0.4741 S32:  -0.0705 S33:  -0.0273                       
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 5D3T 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_1000212627.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 08-MAR-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                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU SATURN 944+                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : IMOSFLM                            
REMARK 200  DATA SCALING SOFTWARE          : SCALA 3.3.21                       
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 12248                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.830                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 13.200                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.1                               
REMARK 200  DATA REDUNDANCY                : 3.600                              
REMARK 200  R MERGE                    (I) : 0.07000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 11.1000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.82                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.92                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 96.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.33300                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.700                              
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   (%): 43.11                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.16                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG3350, SUCCINIC ACID, VAPOR            
REMARK 280  DIFFUSION, SITTING DROP, TEMPERATURE 293K                           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       19.22000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       39.75000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       21.36500            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       39.75000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       19.22000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       21.36500            
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: 260 ANGSTROM**2                           
REMARK 350 SURFACE AREA OF THE COMPLEX: 7710 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -6.0 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   OE2  GLU A   168     O    HOH A   301              1.99            
REMARK 500   O    PRO A   142     O    HOH A   302              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    LEU A  94       68.30   -119.82                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 496        DISTANCE =  6.45 ANGSTROMS                       
REMARK 525    HOH A 497        DISTANCE =  7.26 ANGSTROMS                       
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              NA A 202  NA                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ILE A 138   O                                                      
REMARK 620 2 ASN A 140   O    91.2                                              
REMARK 620 N                    1                                               
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 56Y A 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NA A 202                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO A 203                 
DBREF  5D3T A   42   168  UNP    O60885   BRD4_HUMAN      42    168             
SEQADV 5D3T MET A   43  UNP  O60885    THR    43 ENGINEERED MUTATION            
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    56Y  A 201      25                                                       
HET     NA  A 202       1                                                       
HET    EDO  A 203       4                                                       
HETNAM     56Y 4-ACETYL-N-(3-CARBAMOYLBENZYL)-3-ETHYL-N,5-DIMETHYL-1H-          
HETNAM   2 56Y  PYRROLE-2-CARBOXAMIDE                                           
HETNAM      NA SODIUM ION                                                       
HETNAM     EDO 1,2-ETHANEDIOL                                                   
HETSYN     EDO ETHYLENE GLYCOL                                                  
FORMUL   2  56Y    C19 H23 N3 O3                                                
FORMUL   3   NA    NA 1+                                                        
FORMUL   4  EDO    C2 H6 O2                                                     
FORMUL   5  HOH   *197(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    
LINK         O   ILE A 138                NA    NA A 202     1555   1555  3.03  
LINK         O   ASN A 140                NA    NA A 202     1555   1555  2.68  
SITE     1 AC1 16 TRP A  81  PRO A  82  PHE A  83  VAL A  87                    
SITE     2 AC1 16 LYS A  91  LEU A  92  LEU A  94  ASP A  96                    
SITE     3 AC1 16 ILE A 100  TYR A 139  ASN A 140  HOH A 305                    
SITE     4 AC1 16 HOH A 312  HOH A 320  HOH A 397  HOH A 398                    
SITE     1 AC2  4 TYR A 137  ILE A 138  ASN A 140  GLU A 163                    
SITE     1 AC3  6 ARG A  58  GLN A  59  LYS A 102  THR A 103                    
SITE     2 AC3  6 HOH A 328  HOH A 425                                          
CRYST1   38.440   42.730   79.500  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      0.026015  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.023403  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.012579        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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