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Database: PDB
Entry: 6EKQ
LinkDB: 6EKQ
Original site: 6EKQ 
HEADER    DNA BINDING PROTEIN                     26-SEP-17   6EKQ              
TITLE     CRYSTAL STRUCTURE OF THE HUMAN BRPF1 BROMODOMAIN COMPLEXED WITH BZ054 
TITLE    2 IN SPACE GROUP C2                                                    
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PEREGRIN;                                                  
COMPND   3 CHAIN: A, B;                                                         
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 6EKQ    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.    1.65 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) : 1.65                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 43.89                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 32597                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.158                           
REMARK   3   R VALUE            (WORKING SET) : 0.157                           
REMARK   3   FREE R VALUE                     : 0.182                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 6.140                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2000                            
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 43.9020 -  3.9759    0.98     2217   145  0.1491 0.1595        
REMARK   3     2  3.9759 -  3.1561    0.99     2199   144  0.1341 0.1507        
REMARK   3     3  3.1561 -  2.7572    1.00     2185   143  0.1541 0.1634        
REMARK   3     4  2.7572 -  2.5051    1.00     2195   143  0.1612 0.1743        
REMARK   3     5  2.5051 -  2.3256    1.00     2191   144  0.1597 0.2013        
REMARK   3     6  2.3256 -  2.1885    1.00     2180   142  0.1586 0.1871        
REMARK   3     7  2.1885 -  2.0789    1.00     2180   142  0.1545 0.1824        
REMARK   3     8  2.0789 -  1.9884    1.00     2171   142  0.1632 0.2029        
REMARK   3     9  1.9884 -  1.9118    1.00     2186   143  0.1747 0.1981        
REMARK   3    10  1.9118 -  1.8459    1.00     2199   144  0.1756 0.2445        
REMARK   3    11  1.8459 -  1.7881    1.00     2178   142  0.1810 0.2376        
REMARK   3    12  1.7881 -  1.7370    1.00     2187   143  0.1861 0.2247        
REMARK   3    13  1.7370 -  1.6913    1.00     2143   140  0.1842 0.2370        
REMARK   3    14  1.6913 -  1.6500    1.00     2186   143  0.1882 0.2266        
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)     : 0.150            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 17.630           
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      :  0.009           1966                                  
REMARK   3   ANGLE     :  1.033           2655                                  
REMARK   3   CHIRALITY :  0.044            284                                  
REMARK   3   PLANARITY :  0.005            347                                  
REMARK   3   DIHEDRAL  :  7.836           1688                                  
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):  30.6951   8.3596  19.2005              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1021 T22:   0.0974                                     
REMARK   3      T33:   0.0921 T12:   0.0017                                     
REMARK   3      T13:  -0.0226 T23:   0.0073                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1745 L22:   0.2614                                     
REMARK   3      L33:   0.4052 L12:   0.1959                                     
REMARK   3      L13:  -0.2491 L23:   0.0783                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0608 S12:  -0.0764 S13:  -0.0734                       
REMARK   3      S21:   0.0955 S22:  -0.0155 S23:  -0.0569                       
REMARK   3      S31:  -0.0438 S32:   0.0715 S33:  -0.0051                       
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 6EKQ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 26-SEP-17.                  
REMARK 100 THE DEPOSITION ID IS D_1200006767.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 21-SEP-17                          
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                       : X06DA                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.999989                           
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS3 2M                
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MANTID                             
REMARK 200  DATA SCALING SOFTWARE          : ADDREF                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 32602                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.650                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 43.890                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.7                               
REMARK 200  DATA REDUNDANCY                : 4.600                              
REMARK 200  R MERGE                    (I) : 0.04600                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 18.0000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.65                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.68                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.20                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.34500                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.400                              
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   (%): 50.90                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.51                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M BIS-TRIS PROPANE PH9, 10% EG,      
REMARK 280  0.15M NANO3, 25% PEG3350, VAPOR DIFFUSION, HANGING DROP,            
REMARK 280  TEMPERATURE 277K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y,-Z                                                 
REMARK 290       3555   X+1/2,Y+1/2,Z                                           
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        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   3  1.000000  0.000000  0.000000       35.60400            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       28.89200            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       35.60400            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       28.89200            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
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 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
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 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375      HOH A1020  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A1079  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A1125  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A1142  LIES ON A SPECIAL POSITION.                          
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 B   625                                                      
REMARK 465     MET B   626                                                      
REMARK 465     GLU B   627                                                      
REMARK 465     MET B   628                                                      
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     GLU A 627    CG   CD   OE1  OE2                                  
REMARK 470     GLU A 646    CD   OE1  OE2                                       
REMARK 470     GLN A 731    CD   OE1  NE2                                       
REMARK 470     GLU A 737    CG   CD   OE1  OE2                                  
REMARK 470     LYS A 738    CE   NZ                                             
REMARK 470     LYS B 639    CD   CE   NZ                                        
REMARK 470     LYS B 670    CG   CD   CE   NZ                                   
REMARK 470     ARG B 720    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     GLN B 731    CD   OE1  NE2                                       
REMARK 470     ARG B 734    NE   CZ   NH1  NH2                                  
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   O    HOH B   994     O    HOH B  1039              1.84            
REMARK 500   O    HOH B  1015     O    HOH B  1019              1.87            
REMARK 500   O    HOH A   992     O    HOH A  1047              1.92            
REMARK 500   O    HOH A   948     O    HOH A  1088              1.94            
REMARK 500   O    HOH A  1096     O    HOH A  1116              2.01            
REMARK 500   O    HOH A   944     O    HOH A  1076              2.03            
REMARK 500   O    HOH B   976     O    HOH B  1004              2.04            
REMARK 500   O    HOH A  1059     O    HOH A  1108              2.06            
REMARK 500   O    HOH B   905     O    HOH B  1018              2.07            
REMARK 500   OH   TYR B   685     O    HOH B   901              2.08            
REMARK 500   O    HOH A  1063     O    HOH A  1064              2.09            
REMARK 500   O    HOH A  1084     O    HOH A  1107              2.10            
REMARK 500   O    HOH A  1033     O    HOH A  1115              2.11            
REMARK 500   O    HOH A  1042     O    HOH A  1076              2.15            
REMARK 500   O    HOH B   951     O    HOH B  1035              2.15            
REMARK 500   O    HOH B   949     O    HOH B  1006              2.16            
REMARK 500   O    HOH A  1031     O    HOH A  1056              2.17            
REMARK 500   O    HOH B   919     O    HOH B  1024              2.18            
REMARK 500   NE2  GLN A   629     O    HOH A   901              2.18            
REMARK 500   O    HOH A   991     O    HOH A  1070              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 A  1056     O    HOH A  1071     2655     1.97            
REMARK 500   O    HOH B   904     O    HOH B  1007     2656     2.10            
REMARK 500   O    HOH B  1022     O    HOH B  1034     2656     2.18            
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 A1138        DISTANCE =  5.88 ANGSTROMS                       
REMARK 525    HOH A1139        DISTANCE =  5.88 ANGSTROMS                       
REMARK 525    HOH A1140        DISTANCE =  6.76 ANGSTROMS                       
REMARK 525    HOH A1141        DISTANCE =  7.83 ANGSTROMS                       
REMARK 525    HOH A1142        DISTANCE =  8.19 ANGSTROMS                       
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 NO3 A 802                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue NO3 A 803                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue B0H B 801                 
DBREF  6EKQ A  626   740  UNP    P55201   BRPF1_HUMAN    626    740             
DBREF  6EKQ B  626   740  UNP    P55201   BRPF1_HUMAN    626    740             
SEQADV 6EKQ SER A  625  UNP  P55201              EXPRESSION TAG                 
SEQADV 6EKQ SER B  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              
HET    B0H  A 801      24                                                       
HET    NO3  A 802       4                                                       
HET    NO3  A 803       4                                                       
HET    B0H  B 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                                                   
HETNAM     NO3 NITRATE ION                                                      
FORMUL   3  B0H    2(C17 H24 N4 O2 S)                                           
FORMUL   4  NO3    2(N O3 1-)                                                   
FORMUL   7  HOH   *418(H2 O)                                                    
HELIX    1 AA1 GLN A  629  GLU A  646  1                                  18    
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  ASP B  648  1                                  18    
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  MET B  739  1                                  28    
SITE     1 AC1 16 ILE A 652  PHE A 653  GLU A 655  VAL A 657                    
SITE     2 AC1 16 PRO A 658  GLU A 661  VAL A 662  CYS A 704                    
SITE     3 AC1 16 TYR A 707  ASN A 708  PHE A 714  NO3 A 802                    
SITE     4 AC1 16 HOH A 934  HOH A 968  HOH A 973  HOH A1000                    
SITE     1 AC2 10 ASP A 648  ASN A 651  ILE A 652  PHE A 653                    
SITE     2 AC2 10 SER A 654  GLU A 655  B0H A 801  HOH A 967                    
SITE     3 AC2 10 HOH A 977  HOH A 985                                          
SITE     1 AC3  3 ARG A 638  ARG A 716  ARG A 720                               
SITE     1 AC4 15 TYR A 685  LEU B 630  GLY B 650  ILE B 652                    
SITE     2 AC4 15 PHE B 653  VAL B 657  VAL B 662  CYS B 704                    
SITE     3 AC4 15 TYR B 707  ASN B 708  PHE B 714  HOH B 912                    
SITE     4 AC4 15 HOH B 931  HOH B 932  HOH B 954                               
CRYST1   71.208   57.784   70.446  90.00 108.66  90.00 C 1 2 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      0.014043  0.000000  0.004743        0.00000                         
SCALE2      0.000000  0.017306  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.014983        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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