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Database: PDB
Entry: 5Z9C
LinkDB: 5Z9C
Original site: 5Z9C 
HEADER    SIGNALING PROTEIN                       02-FEB-18   5Z9C              
TITLE     SOLUTION NMR STRUCTURES OF BRD4 FIRST BROMODOMAIN WITH SMALL COMPOUND 
TITLE    2 MMQO                                                                 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: BROMODOMAIN-CONTAINING PROTEIN 4;                          
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: PROTEIN HUNK1;                                              
COMPND   5 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    BRD4, BROMODOMAIN, INHIBITOR, HIV, BET, MMQO, SIGNALING PROTEIN       
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    L.ZENG,M.-M.ZHOU                                                      
REVDAT   3   14-JUN-23 5Z9C    1       REMARK                                   
REVDAT   2   16-MAY-18 5Z9C    1       JRNL                                     
REVDAT   1   14-FEB-18 5Z9C    0                                                
JRNL        AUTH   E.ABNER,M.STOSZKO,L.ZENG,H.C.CHEN,A.IZQUIERDO-BOULDSTRIDGE,  
JRNL        AUTH 2 T.KONUMA,E.ZORITA,E.FANUNZA,Q.ZHANG,T.MAHMOUDI,M.M.ZHOU,     
JRNL        AUTH 3 G.J.FILION,A.JORDAN                                          
JRNL        TITL   A NEW QUINOLINE BRD4 INHIBITOR TARGETS A DISTINCT LATENT     
JRNL        TITL 2 HIV-1 RESERVOIR FOR REACTIVATION FROM OTHER "SHOCK" DRUGS.   
JRNL        REF    J. VIROL.                     V.  92       2018              
JRNL        REFN                   ESSN 1098-5514                               
JRNL        PMID   29343578                                                     
JRNL        DOI    10.1128/JVI.02056-17                                         
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : ARIA                                                 
REMARK   3   AUTHORS     : LINGE, O'DONOGHUE AND NILGES                         
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5Z9C COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 07-FEB-18.                  
REMARK 100 THE DEPOSITION ID IS D_1300006696.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 7.5                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : 100 MM NACL, 10 MM SODIUM          
REMARK 210                                   PHOSPHATE, 90% H2O/10% D2O         
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 3D 1H-15N NOESY; 3D HNCACB; 3D     
REMARK 210                                   CBCA(CO)NH; 3D 13C NOESY; 3D 13    
REMARK 210                                   NOESY AROMATIC                     
REMARK 210  SPECTROMETER FIELD STRENGTH    : 800 MHZ; 900 MHZ                   
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : CNS, NMRVIEW                       
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 200                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST         
REMARK 210                                   ENERGY                             
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
REMARK 210                                                                      
REMARK 210 REMARK: NULL                                                         
REMARK 215                                                                      
REMARK 215 NMR STUDY                                                            
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION           
REMARK 215 NMR DATA.  PROTEIN DATA BANK CONVENTIONS REQUIRE THAT                
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON              
REMARK 215 THESE RECORDS ARE MEANINGLESS.                                       
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                                             
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  HD13  ILE A   101     HB2  TYR A   139              1.13            
REMARK 500  HG23  ILE A   126     HZ   PHE A   157              1.25            
REMARK 500   HD2  PHE A    79     HG2  MET A   149              1.33            
REMARK 500   HE2  TYR A    97     HB2  MQO A   201              1.34            
REMARK 500   O    GLN A    64     H    ARG A    68              1.50            
REMARK 500   O    VAL A   147     H    GLU A   151              1.55            
REMARK 500   O    LEU A   153     H    PHE A   157              1.59            
REMARK 500   O    ASP A    96     H    ILE A   100              1.60            
REMARK 500   OD2  ASP A   106     HG1  THR A   109              1.60            
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  1 GLN A  59       88.35    -65.43                                   
REMARK 500  1 ASN A  93       75.41     61.08                                   
REMARK 500  1 THR A 103       87.33   -160.47                                   
REMARK 500  1 ASN A 117       26.87     47.77                                   
REMARK 500  1 PRO A 165      168.66    -49.54                                   
REMARK 500  2 ASN A  93       68.90     63.22                                   
REMARK 500  2 PRO A 165      177.51    -49.75                                   
REMARK 500  3 ASN A  93       71.37     59.82                                   
REMARK 500  3 PRO A 165      157.90    -41.13                                   
REMARK 500  4 ASN A  93       71.60     57.86                                   
REMARK 500  4 THR A 103       87.67   -160.01                                   
REMARK 500  4 PRO A 142      109.97    -46.72                                   
REMARK 500  4 PRO A 165      160.59    -46.98                                   
REMARK 500  5 GLN A  59       72.45    -68.53                                   
REMARK 500  5 ASN A  93       66.10     60.86                                   
REMARK 500  5 THR A 103       92.76   -162.06                                   
REMARK 500  5 PRO A 142      109.48    -46.83                                   
REMARK 500  5 PRO A 165      164.70    -47.31                                   
REMARK 500  6 ASN A  54      100.94   -160.38                                   
REMARK 500  6 GLN A  59       81.28    -68.49                                   
REMARK 500  6 THR A 103       87.73   -160.15                                   
REMARK 500  6 PRO A 142      109.86    -44.49                                   
REMARK 500  6 PRO A 165      176.84    -51.02                                   
REMARK 500  7 ASN A  93       71.55     60.67                                   
REMARK 500  7 THR A 103       87.68   -161.51                                   
REMARK 500  7 PRO A 142      109.29    -47.38                                   
REMARK 500  7 PRO A 165      164.29    -47.55                                   
REMARK 500  8 ASN A  93       67.79     61.39                                   
REMARK 500  8 LYS A  99      -60.96    -96.83                                   
REMARK 500  8 THR A 103       85.40   -160.13                                   
REMARK 500  8 ASN A 117       28.69     48.52                                   
REMARK 500  8 PRO A 142      109.82    -48.74                                   
REMARK 500  8 PRO A 165      171.80    -49.25                                   
REMARK 500  9 GLN A  59       86.41    -69.52                                   
REMARK 500  9 PRO A 142      109.96    -47.91                                   
REMARK 500  9 PRO A 165      158.18    -46.18                                   
REMARK 500 10 GLN A  59       82.71    -65.80                                   
REMARK 500 10 ASN A  93       69.37     60.46                                   
REMARK 500 10 LYS A  99      -61.48    -95.79                                   
REMARK 500 10 THR A 103       88.20   -160.85                                   
REMARK 500 10 PRO A 142      109.95    -45.75                                   
REMARK 500 10 PRO A 165      174.42    -50.33                                   
REMARK 500 11 ASN A  54       79.67     64.08                                   
REMARK 500 11 GLN A  59       90.15    -69.93                                   
REMARK 500 11 ASN A  93       66.34     60.18                                   
REMARK 500 11 LYS A  99      -60.98    -97.37                                   
REMARK 500 11 THR A 103       87.67   -161.18                                   
REMARK 500 11 PRO A 142      109.05    -48.84                                   
REMARK 500 11 PRO A 165      175.89    -50.45                                   
REMARK 500 12 GLN A  59       75.19    -69.10                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS      89 RAMACHANDRAN OUTLIERS.                        
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 MQO A 201                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 36163   RELATED DB: BMRB                                 
REMARK 900 SOLUTION NMR STRUCTURES OF BRD4 FIRST BROMODOMAIN WITH SMALL         
REMARK 900 COMPOUND MMQO                                                        
DBREF  5Z9C A   53   168  UNP    O60885   BRD4_HUMAN      53    168             
SEQRES   1 A  116  PRO ASN LYS PRO LYS ARG GLN THR ASN GLN LEU GLN TYR          
SEQRES   2 A  116  LEU LEU ARG VAL VAL LEU LYS THR LEU TRP LYS HIS GLN          
SEQRES   3 A  116  PHE ALA TRP PRO PHE GLN GLN PRO VAL ASP ALA VAL LYS          
SEQRES   4 A  116  LEU ASN LEU PRO ASP TYR TYR LYS ILE ILE LYS THR PRO          
SEQRES   5 A  116  MET ASP MET GLY THR ILE LYS LYS ARG LEU GLU ASN ASN          
SEQRES   6 A  116  TYR TYR TRP ASN ALA GLN GLU CYS ILE GLN ASP PHE ASN          
SEQRES   7 A  116  THR MET PHE THR ASN CYS TYR ILE TYR ASN LYS PRO GLY          
SEQRES   8 A  116  ASP ASP ILE VAL LEU MET ALA GLU ALA LEU GLU LYS LEU          
SEQRES   9 A  116  PHE LEU GLN LYS ILE ASN GLU LEU PRO THR GLU GLU              
HET    MQO  A 201      25                                                       
HETNAM     MQO 8-METHOXY-6-METHYLQUINOLIN-4(1H)-ONE                             
FORMUL   2  MQO    C11 H11 N O2                                                 
HELIX    1 AA1 GLN A   59  VAL A   69  1                                  11    
HELIX    2 AA2 VAL A   69  LYS A   76  1                                   8    
HELIX    3 AA3 ALA A   80  GLN A   85  1                                   6    
HELIX    4 AA4 ASP A   96  ILE A  101  1                                   6    
HELIX    5 AA5 ASP A  106  ASN A  116  1                                  11    
HELIX    6 AA6 ASN A  121  ASN A  140  1                                  20    
HELIX    7 AA7 ASP A  144  ASN A  162  1                                  19    
SITE     1 AC1  9 TRP A  81  PRO A  82  VAL A  87  LEU A  92                    
SITE     2 AC1  9 LEU A  94  TYR A  97  TYR A 139  ASN A 140                    
SITE     3 AC1  9 ILE A 146                                                     
CRYST1    1.000    1.000    1.000  90.00  90.00  90.00 P 1           1          
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      1.000000  0.000000  0.000000        0.00000                         
SCALE2      0.000000  1.000000  0.000000        0.00000                         
SCALE3      0.000000  0.000000  1.000000        0.00000                         
MODEL        1                                                                  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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