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Database: PDB
Entry: 2N3K
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HEADER    PROTEIN BINDING                         03-JUN-15   2N3K              
TITLE     HUMAN BRD4 ET DOMAIN IN COMPLEX WITH MLV INTEGRASE C-TERM             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: BROMODOMAIN-CONTAINING PROTEIN 4;                          
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: BRD4 ET DOMAIN (UNP RESIDUES 600-678);                     
COMPND   5 SYNONYM: PROTEIN HUNK1;                                              
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MOL_ID: 2;                                                           
COMPND   8 MOLECULE: MLV INTEGRASE;                                             
COMPND   9 CHAIN: B;                                                            
COMPND  10 FRAGMENT: MLV INTEGRASE C-TERMINAL EBM (UNP RESIDUES 1719-1735);     
COMPND  11 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: BRD4, HUNK1;                                                   
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PEX-N-HIS;                                
SOURCE  11 MOL_ID: 2;                                                           
SOURCE  12 SYNTHETIC: YES;                                                      
SOURCE  13 ORGANISM_SCIENTIFIC: MOLONEY MURINE LEUKEMIA VIRUS;                  
SOURCE  14 ORGANISM_COMMON: MOMLV;                                              
SOURCE  15 ORGANISM_TAXID: 11801                                                
KEYWDS    BRD4 ET, MLV INTEGRASE, PROTEIN BINDING                               
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    B.L.CROWE,M.P.FOSTER                                                  
REVDAT   3   14-JUN-23 2N3K    1       REMARK SEQADV                            
REVDAT   2   23-MAR-16 2N3K    1       JRNL                                     
REVDAT   1   02-MAR-16 2N3K    0                                                
JRNL        AUTH   B.L.CROWE,R.C.LARUE,C.YUAN,S.HESS,M.KVARATSKHELIA,M.P.FOSTER 
JRNL        TITL   STRUCTURE OF THE BRD4 ET DOMAIN BOUND TO A C-TERMINAL MOTIF  
JRNL        TITL 2 FROM GAMMA-RETROVIRAL INTEGRASES REVEALS A CONSERVED         
JRNL        TITL 3 MECHANISM OF INTERACTION.                                    
JRNL        REF    PROC.NATL.ACAD.SCI.USA        V. 113  2086 2016              
JRNL        REFN                   ISSN 0027-8424                               
JRNL        PMID   26858406                                                     
JRNL        DOI    10.1073/PNAS.1516813113                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : XWINNMR, CYANA 3.97                                  
REMARK   3   AUTHORS     : BRUKER BIOSPIN (XWINNMR), GUNTERT, MUMENTHALER AND   
REMARK   3                 WUTHRICH (CYANA)                                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2N3K COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 04-JUN-15.                  
REMARK 100 THE DEPOSITION ID IS D_1000104377.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 7.0                                
REMARK 210  IONIC STRENGTH                 : 0.25                               
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 0.4-0.8 MM [U-99% 13C; U-99%       
REMARK 210                                   15N] BRD4 ET, 0.4-0.8 MM MLV IN    
REMARK 210                                   EBM, 20 MM [U-2H] TRIS, 100 MM     
REMARK 210                                   SODIUM CHLORIDE, 0.002 V/V         
REMARK 210                                   SODIUM AZIDE, 0.5 MM DSS, 2 MM     
REMARK 210                                   [U-2H] DTT, 90% H2O/10% D2O; 0.4-  
REMARK 210                                   0.8 MM [U-99% 13C; U-99% 15N]      
REMARK 210                                   BRD4 ET, 0.4-0.8 MM MLV IN EBM,    
REMARK 210                                   20 MM [U-2H] TRIS, 100 MM SODIUM   
REMARK 210                                   CHLORIDE, 0.002 V/V SODIUM AZIDE,  
REMARK 210                                   0.5 MM DSS, 2 MM [U-2H] DTT,       
REMARK 210                                   100% D2O; 0.4-0.8 MM [U-99% 15N]   
REMARK 210                                   BRD4 ET, 0.4-0.8 MM MLV IN EBM,    
REMARK 210                                   20 MM [U-2H] TRIS, 100 MM SODIUM   
REMARK 210                                   CHLORIDE, 0.002 V/V SODIUM AZIDE,  
REMARK 210                                   0.5 MM DSS, 2 MM [U-2H] DTT, 90%   
REMARK 210                                   H2O/10% D2O; 0.4-0.8 MM [U-99%     
REMARK 210                                   15N] BRD4 ET, 20 MM [U-2H] TRIS,   
REMARK 210                                   100 MM SODIUM CHLORIDE, 0.002 V/   
REMARK 210                                   V SODIUM AZIDE, 0.5 MM DSS, 2 MM   
REMARK 210                                   [U-2H] DTT, 90% H2O/10% D2O; 1     
REMARK 210                                   MM MLV IN EBM, 0.5 MM DSS, 0.002   
REMARK 210                                   V/V SODIUM AZIDE, 90% H2O/10% D2O  
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 2D 1H-13C HSQC     
REMARK 210                                   ALIPHATIC; 1D 13C,15N-FILTERED     
REMARK 210                                   WATERGATE 1H; 3D HNCO; 3D HNCA;    
REMARK 210                                   3D HNCACB; 3D CBCA(CO)NH; 3D       
REMARK 210                                   HBHA(CO)NH; 3D HCCH-TOCSY; 3D      
REMARK 210                                   CC(CO)NH-TOCSY; 2D 13C,15N-        
REMARK 210                                   FILTERED 1H-1H COSY; 2D 13C,15N-   
REMARK 210                                   FILTERED 1H-1H TOCSY; 2D 13C,15N-  
REMARK 210                                   FILTERED 1H-1H NOESY; 3D 1H-15N    
REMARK 210                                   NOESY; 3D 1H-13C NOESY ALIPHATIC;  
REMARK 210                                   3D 13C,15N-FILTERED(F1) 1H-        
REMARK 210                                   15N(F2) NOESY; 3D 13C,15N-         
REMARK 210                                   FILTERED(F1) 1H-13C(F2) NOESY      
REMARK 210                                   ALIPHATIC                          
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ; 700 MHZ; 800 MHZ          
REMARK 210  SPECTROMETER MODEL             : AVANCE III HD ULTRASHIELD;         
REMARK 210                                   AVANCE III HD ASCEND               
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : TOPSPIN, NMRPIPE, NMRVIEWJ         
REMARK 210                                   8.1.17, PINE, TALOS-N, CYANA       
REMARK 210                                   3.97, PSVS                         
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 150                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : TARGET FUNCTION                    
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1550 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 7150 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -11.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER;                   
REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                            
REMARK 465   MODELS 1-20                                                        
REMARK 465     RES C SSSEQI                                                     
REMARK 465     GLY A   595                                                      
REMARK 465     ALA A   596                                                      
REMARK 465     ILE A   597                                                      
REMARK 465     ALA A   598                                                      
REMARK 465     MET A   599                                                      
REMARK 465     THR A   679                                                      
REMARK 465     ARG A   680                                                      
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 SER A 601      -77.72   -142.56                                   
REMARK 500  1 GLU A 603      -75.99   -172.67                                   
REMARK 500  1 GLU A 604      -68.22     71.97                                   
REMARK 500  1 LEU A 644     -166.56    -60.99                                   
REMARK 500  1 ARG A 676      172.16     61.47                                   
REMARK 500  1 LYS A 677      -70.05   -168.60                                   
REMARK 500  1 ASN B 397      164.62    -47.52                                   
REMARK 500  1 LEU B 399       57.28   -176.68                                   
REMARK 500  2 SER A 601      -74.55    -91.40                                   
REMARK 500  2 GLU A 603       35.51   -179.35                                   
REMARK 500  2 GLU A 604      -55.85   -126.22                                   
REMARK 500  2 GLU A 641      107.17    -48.84                                   
REMARK 500  2 LEU A 644       97.93    -57.04                                   
REMARK 500  2 ARG A 676      -75.24     69.42                                   
REMARK 500  2 LYS A 677      -62.24   -179.25                                   
REMARK 500  2 GLN B 393      119.46   -168.14                                   
REMARK 500  2 ASN B 397      164.56    -47.43                                   
REMARK 500  2 LEU B 399       59.98   -178.59                                   
REMARK 500  3 GLU A 603      -43.76   -163.78                                   
REMARK 500  3 LEU A 644       93.75    -62.44                                   
REMARK 500  3 ARG A 676      176.57     62.33                                   
REMARK 500  3 LYS A 677      -75.17     69.21                                   
REMARK 500  3 ASN B 397      163.87    -47.12                                   
REMARK 500  3 LEU B 399       58.11   -173.43                                   
REMARK 500  4 GLU A 603       48.29    -92.95                                   
REMARK 500  4 LEU A 644      101.57    -51.43                                   
REMARK 500  4 ARG A 676      -68.91     72.28                                   
REMARK 500  4 LYS A 677       84.34     52.99                                   
REMARK 500  4 ASN B 397      164.75    -47.31                                   
REMARK 500  4 LEU B 399       58.68   -179.48                                   
REMARK 500  5 SER A 601      -72.82    -65.54                                   
REMARK 500  5 GLU A 603      -41.61   -168.84                                   
REMARK 500  5 LEU A 644      102.69    -51.92                                   
REMARK 500  5 LYS A 645       41.31   -147.66                                   
REMARK 500  5 ARG A 676      -75.13     69.65                                   
REMARK 500  5 LYS A 677      137.87   -178.13                                   
REMARK 500  5 ASN B 397      162.33    -45.99                                   
REMARK 500  5 LEU B 399       60.76   -175.49                                   
REMARK 500  6 GLU A 603       50.39    -94.48                                   
REMARK 500  6 CYS A 607      108.22    -51.98                                   
REMARK 500  6 LEU A 644      -76.21    -50.04                                   
REMARK 500  6 LYS A 645       85.78     48.69                                   
REMARK 500  6 ASN B 397      164.02    -46.04                                   
REMARK 500  6 LEU B 399       58.11   -177.33                                   
REMARK 500  7 SER A 601      -74.60   -152.38                                   
REMARK 500  7 GLU A 603       35.62   -179.45                                   
REMARK 500  7 LYS A 645       36.55    -94.51                                   
REMARK 500  7 ARG A 676       76.61     56.36                                   
REMARK 500  7 LYS A 677      -72.90   -120.68                                   
REMARK 500  7 GLN B 393       94.04   -164.23                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     138 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 25649   RELATED DB: BMRB                                 
DBREF  2N3K A  600   678  UNP    O60885   BRD4_HUMAN     600    678             
DBREF  2N3K B  389   405  UNP    Q8UN00   Q8UN00_MLVMO  1719   1735             
SEQADV 2N3K GLY A  595  UNP  O60885              EXPRESSION TAG                 
SEQADV 2N3K ALA A  596  UNP  O60885              EXPRESSION TAG                 
SEQADV 2N3K ILE A  597  UNP  O60885              EXPRESSION TAG                 
SEQADV 2N3K ALA A  598  UNP  O60885              EXPRESSION TAG                 
SEQADV 2N3K MET A  599  UNP  O60885              EXPRESSION TAG                 
SEQADV 2N3K THR A  679  UNP  O60885              EXPRESSION TAG                 
SEQADV 2N3K ARG A  680  UNP  O60885              EXPRESSION TAG                 
SEQRES   1 A   86  GLY ALA ILE ALA MET GLU SER GLU GLU GLU ASP LYS CYS          
SEQRES   2 A   86  LYS PRO MET SER TYR GLU GLU LYS ARG GLN LEU SER LEU          
SEQRES   3 A   86  ASP ILE ASN LYS LEU PRO GLY GLU LYS LEU GLY ARG VAL          
SEQRES   4 A   86  VAL HIS ILE ILE GLN SER ARG GLU PRO SER LEU LYS ASN          
SEQRES   5 A   86  SER ASN PRO ASP GLU ILE GLU ILE ASP PHE GLU THR LEU          
SEQRES   6 A   86  LYS PRO SER THR LEU ARG GLU LEU GLU ARG TYR VAL THR          
SEQRES   7 A   86  SER CYS LEU ARG LYS LYS THR ARG                              
SEQRES   1 B   17  THR TRP ARG VAL GLN ARG SER GLN ASN PRO LEU LYS ILE          
SEQRES   2 B   17  ARG LEU THR ARG                                              
HELIX    1   1 SER A  611  LEU A  625  1                                  15    
HELIX    2   2 PRO A  626  GLU A  641  1                                  16    
HELIX    3   3 LYS A  660  ARG A  676  1                                  17    
SHEET    1   A 3 GLU A 651  ASP A 655  0                                        
SHEET    2   A 3 LYS B 400  THR B 404 -1  O  LEU B 403   N  ILE A 652           
SHEET    3   A 3 ARG B 391  ARG B 394 -1  N  ARG B 391   O  THR B 404           
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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