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Database: PDB
Entry: 5OWA
LinkDB: 5OWA
Original site: 5OWA 
HEADER    DNA BINDING PROTEIN                     31-AUG-17   5OWA              
TITLE     CRYSTAL STRUCTURE OF THE HUMAN BRPF1 BROMODOMAIN IN COMPLEX WITH BZ054
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PEREGRIN;                                                  
COMPND   3 CHAIN: A, B, C, D;                                                   
COMPND   4 SYNONYM: BROMODOMAIN AND PHD FINGER-CONTAINING PROTEIN 1,PROTEIN     
COMPND   5 BR140;                                                               
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: BRPF1, BR140;                                                  
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    BROMODOMAIN AND PHD FINGER-CONTAINING PROTEIN 1(BRPF1), MONOCYTIC     
KEYWDS   2 LEUKEMIA ZINC-FINGER (MOZ), INHIBITOR, TRANSCRIPTION, DNA BINDING    
KEYWDS   3 PROTEIN                                                              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.ZHU,A.CAFLISCH                                                      
REVDAT   1   27-JUN-18 5OWA    0                                                
JRNL        AUTH   J.ZHU,C.ZHOU,A.CAFLISCH                                      
JRNL        TITL   STRUCTURE-BASED DISCOVERY OF SELECTIVE BRPF1 BROMODOMAIN     
JRNL        TITL 2 INHIBITORS.                                                  
JRNL        REF    EUR J MED CHEM                V. 155   337 2018              
JRNL        REFN                   ISSN 1768-3254                               
JRNL        PMID   29902720                                                     
JRNL        DOI    10.1016/J.EJMECH.2018.05.037                                 
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.95 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (1.12_2829: ???)                              
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.95                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 39.93                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.370                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 94.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 34857                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.222                           
REMARK   3   R VALUE            (WORKING SET) : 0.219                           
REMARK   3   FREE R VALUE                     : 0.268                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.750                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2004                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 39.9413 -  4.6974    0.94     2388   138  0.1745 0.2019        
REMARK   3     2  4.6974 -  3.7294    0.98     2451   152  0.1615 0.1856        
REMARK   3     3  3.7294 -  3.2582    0.99     2468   148  0.1858 0.2576        
REMARK   3     4  3.2582 -  2.9604    0.96     2390   144  0.2304 0.2912        
REMARK   3     5  2.9604 -  2.7483    0.95     2350   146  0.2608 0.3349        
REMARK   3     6  2.7483 -  2.5863    0.93     2312   148  0.2916 0.3359        
REMARK   3     7  2.5863 -  2.4568    0.91     2234   141  0.2665 0.3211        
REMARK   3     8  2.4568 -  2.3498    0.93     2257   142  0.2742 0.2781        
REMARK   3     9  2.3498 -  2.2594    0.93     2333   129  0.2704 0.3146        
REMARK   3    10  2.2594 -  2.1814    0.93     2266   146  0.2600 0.3414        
REMARK   3    11  2.1814 -  2.1132    0.94     2346   142  0.2750 0.3240        
REMARK   3    12  2.1132 -  2.0528    0.94     2260   141  0.2718 0.3314        
REMARK   3    13  2.0528 -  1.9988    0.96     2424   145  0.2844 0.3727        
REMARK   3    14  1.9988 -  1.9500    0.97     2374   142  0.3090 0.3938        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.300            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 33.510           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.007           3807                                  
REMARK   3   ANGLE     :  1.025           5149                                  
REMARK   3   CHIRALITY :  0.047            558                                  
REMARK   3   PLANARITY :  0.006            670                                  
REMARK   3   DIHEDRAL  : 18.060           2364                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 1                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: ALL                                                    
REMARK   3    ORIGIN FOR THE GROUP (A):  -3.1130  15.2255  56.7041              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1799 T22:   0.1905                                     
REMARK   3      T33:   0.1867 T12:   0.0173                                     
REMARK   3      T13:   0.0080 T23:  -0.0095                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  -0.0374 L22:   0.3872                                     
REMARK   3      L33:   0.2960 L12:   0.1201                                     
REMARK   3      L13:  -0.2562 L23:   0.0795                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0065 S12:   0.0274 S13:   0.0115                       
REMARK   3      S21:   0.0803 S22:   0.0208 S23:   0.0533                       
REMARK   3      S31:   0.0099 S32:   0.0946 S33:  -0.0158                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5OWA COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 01-SEP-17.                  
REMARK 100 THE DEPOSITION ID IS D_1200006466.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 27-NOV-16                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SLS                                
REMARK 200  BEAMLINE                       : X06SA                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.000020                           
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS EIGER X 16M                
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS                            
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 34898                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.950                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 39.930                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 94.9                               
REMARK 200  DATA REDUNDANCY                : 3.300                              
REMARK 200  R MERGE                    (I) : 0.08300                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 12.0000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.95                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.06                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 96.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.40                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.46900                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: 4LC2                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 47.44                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.34                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.2 M MGCL2, 20% PEG3350, VAPOR          
REMARK 280  DIFFUSION, SITTING DROP, TEMPERATURE 277K                           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,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        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000       46.14950            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2, 3, 4                                              
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
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 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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 350                                                                      
REMARK 350 BIOMOLECULE: 3                                                       
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: C                                     
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 350                                                                      
REMARK 350 BIOMOLECULE: 4                                                       
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: D                                     
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. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     SER A   625                                                      
REMARK 465     MET A   626                                                      
REMARK 465     GLU A   627                                                      
REMARK 465     MET A   628                                                      
REMARK 465     GLN A   629                                                      
REMARK 465     GLY A   740                                                      
REMARK 465     SER B   625                                                      
REMARK 465     MET B   626                                                      
REMARK 465     GLU B   627                                                      
REMARK 465     MET B   628                                                      
REMARK 465     GLY B   740                                                      
REMARK 465     SER C   625                                                      
REMARK 465     GLY C   740                                                      
REMARK 465     SER D   625                                                      
REMARK 465     MET D   626                                                      
REMARK 465     GLU D   627                                                      
REMARK 465     MET D   628                                                      
REMARK 465     GLN D   629                                                      
REMARK 465     GLY D   740                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     LYS A 670    CE   NZ                                             
REMARK 470     ARG A 720    CD   NE   CZ   NH1  NH2                             
REMARK 470     GLN A 731    CD   OE1  NE2                                       
REMARK 470     LYS A 738    CE   NZ                                             
REMARK 470     LYS B 670    CD   CE   NZ                                        
REMARK 470     GLU B 695    CD   OE1  OE2                                       
REMARK 470     GLU B 723    CD   OE1  OE2                                       
REMARK 470     GLN B 731    CD   OE1  NE2                                       
REMARK 470     GLU B 737    CG   CD   OE1  OE2                                  
REMARK 470     LYS B 738    CE   NZ                                             
REMARK 470     MET B 739    CG   SD   CE                                        
REMARK 470     LYS C 670    CE   NZ                                             
REMARK 470     GLU C 695    CD   OE1  OE2                                       
REMARK 470     GLU C 723    CG   CD   OE1  OE2                                  
REMARK 470     LYS C 738    CE   NZ                                             
REMARK 470     LYS D 639    CD   CE   NZ                                        
REMARK 470     GLU D 646    CG   CD   OE1  OE2                                  
REMARK 470     THR D 649    OG1  CG2                                            
REMARK 470     LYS D 670    CG   CD   CE   NZ                                   
REMARK 470     ARG D 686    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ASN D 689    CG   OD1  ND2                                       
REMARK 470     GLU D 695    CD   OE1  OE2                                       
REMARK 470     ARG D 716    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     GLU D 723    CG   CD   OE1  OE2                                  
REMARK 470     GLN D 731    CD   OE1  NE2                                       
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 B   629     O    HOH B   901              1.86            
REMARK 500   O    HOH A   911     O    HOH A   993              1.89            
REMARK 500   OD1  ASP D   648     O    HOH D   801              1.94            
REMARK 500   O    HOH A   981     O    HOH A   998              1.94            
REMARK 500   O    HOH B   979     O    HOH B   991              2.02            
REMARK 500   O    HOH A  1011     O    HOH B   942              2.02            
REMARK 500   OE1  GLU A   661     OH   TYR C   685              2.03            
REMARK 500   O    HOH A   909     O    HOH A   955              2.05            
REMARK 500   OH   TYR D   665     O    HOH D   802              2.06            
REMARK 500   O    GLU D   642     O    HOH D   803              2.07            
REMARK 500   OE1  GLN C   724     O    HOH C   901              2.09            
REMARK 500   O    HOH D   834     O    HOH D   847              2.09            
REMARK 500   O    HOH C   949     O    HOH C   953              2.10            
REMARK 500   O    HOH A  1018     O    HOH A  1020              2.10            
REMARK 500   O    ASP D   674     O    HOH D   804              2.10            
REMARK 500   NH2  ARG A   730     O    HOH A   901              2.11            
REMARK 500   OE2  GLU B   646     O    HOH B   902              2.11            
REMARK 500   OE2  GLU A   723     O    HOH A   902              2.12            
REMARK 500   OE1  GLN A   724     O    HOH A   903              2.12            
REMARK 500   OE2  GLU A   695     O    HOH A   904              2.16            
REMARK 500   O    HOH B   948     O    HOH B   966              2.16            
REMARK 500   O    HOH A   953     O    HOH A   987              2.18            
REMARK 500   O    HOH D   827     O    HOH D   848              2.18            
REMARK 500   OG1  THR A   631     O    HOH A   905              2.19            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    HOH C   952     O    HOH D   841     2657     1.82            
REMARK 500   O    HOH C   925     O    HOH D   848     2657     1.92            
REMARK 500   O    HOH A   996     O    HOH B   987     2546     2.13            
REMARK 500   O    HOH C   941     O    HOH D   822     2657     2.18            
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    VAL B 662       73.90   -118.17                                   
REMARK 500    ASP D 648       74.30    -61.45                                   
REMARK 500    LYS D 671       70.64   -156.17                                   
REMARK 500    ASP D 711       48.57   -106.28                                   
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 B0H A 801                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue B0H B 801                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue B0H C 801                 
DBREF  5OWA A  626   740  UNP    P55201   BRPF1_HUMAN    626    740             
DBREF  5OWA B  626   740  UNP    P55201   BRPF1_HUMAN    626    740             
DBREF  5OWA C  626   740  UNP    P55201   BRPF1_HUMAN    626    740             
DBREF  5OWA D  626   740  UNP    P55201   BRPF1_HUMAN    626    740             
SEQADV 5OWA SER A  625  UNP  P55201              EXPRESSION TAG                 
SEQADV 5OWA SER B  625  UNP  P55201              EXPRESSION TAG                 
SEQADV 5OWA SER C  625  UNP  P55201              EXPRESSION TAG                 
SEQADV 5OWA SER D  625  UNP  P55201              EXPRESSION TAG                 
SEQRES   1 A  116  SER MET GLU MET GLN LEU THR PRO PHE LEU ILE LEU LEU          
SEQRES   2 A  116  ARG LYS THR LEU GLU GLN LEU GLN GLU LYS ASP THR GLY          
SEQRES   3 A  116  ASN ILE PHE SER GLU PRO VAL PRO LEU SER GLU VAL PRO          
SEQRES   4 A  116  ASP TYR LEU ASP HIS ILE LYS LYS PRO MET ASP PHE PHE          
SEQRES   5 A  116  THR MET LYS GLN ASN LEU GLU ALA TYR ARG TYR LEU ASN          
SEQRES   6 A  116  PHE ASP ASP PHE GLU GLU ASP PHE ASN LEU ILE VAL SER          
SEQRES   7 A  116  ASN CYS LEU LYS TYR ASN ALA LYS ASP THR ILE PHE TYR          
SEQRES   8 A  116  ARG ALA ALA VAL ARG LEU ARG GLU GLN GLY GLY ALA VAL          
SEQRES   9 A  116  LEU ARG GLN ALA ARG ARG GLN ALA GLU LYS MET GLY              
SEQRES   1 B  116  SER MET GLU MET GLN LEU THR PRO PHE LEU ILE LEU LEU          
SEQRES   2 B  116  ARG LYS THR LEU GLU GLN LEU GLN GLU LYS ASP THR GLY          
SEQRES   3 B  116  ASN ILE PHE SER GLU PRO VAL PRO LEU SER GLU VAL PRO          
SEQRES   4 B  116  ASP TYR LEU ASP HIS ILE LYS LYS PRO MET ASP PHE PHE          
SEQRES   5 B  116  THR MET LYS GLN ASN LEU GLU ALA TYR ARG TYR LEU ASN          
SEQRES   6 B  116  PHE ASP ASP PHE GLU GLU ASP PHE ASN LEU ILE VAL SER          
SEQRES   7 B  116  ASN CYS LEU LYS TYR ASN ALA LYS ASP THR ILE PHE TYR          
SEQRES   8 B  116  ARG ALA ALA VAL ARG LEU ARG GLU GLN GLY GLY ALA VAL          
SEQRES   9 B  116  LEU ARG GLN ALA ARG ARG GLN ALA GLU LYS MET GLY              
SEQRES   1 C  116  SER MET GLU MET GLN LEU THR PRO PHE LEU ILE LEU LEU          
SEQRES   2 C  116  ARG LYS THR LEU GLU GLN LEU GLN GLU LYS ASP THR GLY          
SEQRES   3 C  116  ASN ILE PHE SER GLU PRO VAL PRO LEU SER GLU VAL PRO          
SEQRES   4 C  116  ASP TYR LEU ASP HIS ILE LYS LYS PRO MET ASP PHE PHE          
SEQRES   5 C  116  THR MET LYS GLN ASN LEU GLU ALA TYR ARG TYR LEU ASN          
SEQRES   6 C  116  PHE ASP ASP PHE GLU GLU ASP PHE ASN LEU ILE VAL SER          
SEQRES   7 C  116  ASN CYS LEU LYS TYR ASN ALA LYS ASP THR ILE PHE TYR          
SEQRES   8 C  116  ARG ALA ALA VAL ARG LEU ARG GLU GLN GLY GLY ALA VAL          
SEQRES   9 C  116  LEU ARG GLN ALA ARG ARG GLN ALA GLU LYS MET GLY              
SEQRES   1 D  116  SER MET GLU MET GLN LEU THR PRO PHE LEU ILE LEU LEU          
SEQRES   2 D  116  ARG LYS THR LEU GLU GLN LEU GLN GLU LYS ASP THR GLY          
SEQRES   3 D  116  ASN ILE PHE SER GLU PRO VAL PRO LEU SER GLU VAL PRO          
SEQRES   4 D  116  ASP TYR LEU ASP HIS ILE LYS LYS PRO MET ASP PHE PHE          
SEQRES   5 D  116  THR MET LYS GLN ASN LEU GLU ALA TYR ARG TYR LEU ASN          
SEQRES   6 D  116  PHE ASP ASP PHE GLU GLU ASP PHE ASN LEU ILE VAL SER          
SEQRES   7 D  116  ASN CYS LEU LYS TYR ASN ALA LYS ASP THR ILE PHE TYR          
SEQRES   8 D  116  ARG ALA ALA VAL ARG LEU ARG GLU GLN GLY GLY ALA VAL          
SEQRES   9 D  116  LEU ARG GLN ALA ARG ARG GLN ALA GLU LYS MET GLY              
HET    B0H  A 801      24                                                       
HET    B0H  B 801      24                                                       
HET    B0H  C 801      24                                                       
HETNAM     B0H ~{N}-[4-[[(3~{S},5~{R})-3,5-DIMETHYLPIPERIDIN-1-                 
HETNAM   2 B0H  YL]METHYL]-1,3-THIAZOL-2-YL]-2,4-DIMETHYL-1,3-OXAZOLE-          
HETNAM   3 B0H  5-CARBOXAMIDE                                                   
FORMUL   5  B0H    3(C17 H24 N4 O2 S)                                           
FORMUL   8  HOH   *341(H2 O)                                                    
HELIX    1 AA1 LEU A  630  ASP A  648  1                                  19    
HELIX    2 AA2 ASP A  664  ILE A  669  1                                   6    
HELIX    3 AA3 ASP A  674  ALA A  684  1                                  11    
HELIX    4 AA4 ASN A  689  ASN A  708  1                                  20    
HELIX    5 AA5 THR A  712  LYS A  738  1                                  27    
HELIX    6 AA6 THR B  631  GLU B  646  1                                  16    
HELIX    7 AA7 ASP B  664  ILE B  669  1                                   6    
HELIX    8 AA8 ASP B  674  ALA B  684  1                                  11    
HELIX    9 AA9 ASN B  689  ASN B  708  1                                  20    
HELIX   10 AB1 THR B  712  LYS B  738  1                                  27    
HELIX   11 AB2 GLN C  629  ASP C  648  1                                  20    
HELIX   12 AB3 ASP C  664  HIS C  668  5                                   5    
HELIX   13 AB4 ASP C  674  ALA C  684  1                                  11    
HELIX   14 AB5 ASN C  689  ASN C  708  1                                  20    
HELIX   15 AB6 THR C  712  LYS C  738  1                                  27    
HELIX   16 AB7 THR D  631  GLU D  646  1                                  16    
HELIX   17 AB8 ASP D  664  ILE D  669  1                                   6    
HELIX   18 AB9 ASP D  674  ALA D  684  1                                  11    
HELIX   19 AC1 ASN D  689  ASN D  708  1                                  20    
HELIX   20 AC2 THR D  712  LYS D  738  1                                  27    
SITE     1 AC1 12 ILE A 652  PHE A 653  VAL A 657  PRO A 658                    
SITE     2 AC1 12 VAL A 662  ASN A 708  PHE A 714  HOH A 926                    
SITE     3 AC1 12 HOH A 927  HOH A 937  GLU C 683  TYR C 685                    
SITE     1 AC2  7 PHE B 653  VAL B 657  VAL B 662  TYR B 707                    
SITE     2 AC2  7 ASN B 708  PHE B 714  HOH B 944                               
SITE     1 AC3 10 PHE C 653  VAL C 657  PRO C 658  GLU C 661                    
SITE     2 AC3 10 VAL C 662  CYS C 704  TYR C 707  ASN C 708                    
SITE     3 AC3 10 PHE C 714  HOH C 926                                          
CRYST1   34.889   92.299   81.217  90.00 101.22  90.00 P 1 21 1      8          
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      0.028662  0.000000  0.005685        0.00000                         
SCALE2      0.000000  0.010834  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.012553        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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