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Database: PDB
Entry: 5VZS
LinkDB: 5VZS
Original site: 5VZS 
HEADER    TRANSCRIPTION REGULATOR/INHIBITOR       29-MAY-17   5VZS              
TITLE     BRD4-BD1 IN COMPLEX WITH CPD19 (3-(7-(DIFLUOROMETHYL)-6-(1-METHYL-1H- 
TITLE    2 PYRAZOL-4-YL)-3,4-DIHYDROQUINOLIN-1(2H)-YL)-N-METHYL-1-(TETRAHYDRO-  
TITLE    3 2H-PYRAN-4-YL)-1,4,6,7-TETRAHYDRO-5H-PYRAZOLO[4,3-C]PYRIDINE-5-      
TITLE    4 CARBOXAMIDE)                                                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: BROMODOMAIN-CONTAINING PROTEIN 4;                          
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 FRAGMENT: BRD4 BROMODOMAIN-1, UNP RESIDUES 42-168;                   
COMPND   5 SYNONYM: PROTEIN HUNK1;                                              
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: BRD4, HUNK1;                                                   
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    BRD4, BROMODOMAIN, SMALL MOLECULE INHIBITOR, TRANSCRIPTION REGULATOR- 
KEYWDS   2 INHIBITOR COMPLEX                                                    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.M.MURRAY                                                            
REVDAT   2   04-OCT-23 5VZS    1       REMARK                                   
REVDAT   1   30-MAY-18 5VZS    0                                                
JRNL        AUTH   J.M.MURRAY                                                   
JRNL        TITL   GNE-781, A HIGHLY ADVANCED POTENT AND SELECTIVE BROMODOMAIN  
JRNL        TITL 2 INHIBITOR OF CBP/P300                                        
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.71 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX DEV_2747                                      
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) : 1.71                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 29.23                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.970                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 95.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 28201                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.194                           
REMARK   3   R VALUE            (WORKING SET) : 0.192                           
REMARK   3   FREE R VALUE                     : 0.226                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.060                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1427                            
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 29.2315 -  3.6753    0.97     2717   154  0.1488 0.1822        
REMARK   3     2  3.6753 -  2.9180    0.98     2742   176  0.1779 0.2175        
REMARK   3     3  2.9180 -  2.5494    0.98     2755   129  0.2076 0.2399        
REMARK   3     4  2.5494 -  2.3164    0.98     2729   154  0.2112 0.2425        
REMARK   3     5  2.3164 -  2.1504    0.97     2767   114  0.2024 0.2389        
REMARK   3     6  2.1504 -  2.0237    0.96     2746   138  0.2064 0.2590        
REMARK   3     7  2.0237 -  1.9224    0.97     2681   164  0.2365 0.2706        
REMARK   3     8  1.9224 -  1.8387    0.95     2672   149  0.2665 0.3172        
REMARK   3     9  1.8387 -  1.7679    0.93     2602   129  0.2976 0.3429        
REMARK   3    10  1.7679 -  1.7069    0.83     2363   120  0.3313 0.3645        
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)     : 0.250            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 30.350           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 24.97                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 33.16                          
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           2284                                  
REMARK   3   ANGLE     :  0.922           3114                                  
REMARK   3   CHIRALITY :  0.048            321                                  
REMARK   3   PLANARITY :  0.006            399                                  
REMARK   3   DIHEDRAL  : 12.755           1363                                  
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):  -1.5890   3.5262  31.0582              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2028 T22:   0.2078                                     
REMARK   3      T33:   0.2173 T12:  -0.0068                                     
REMARK   3      T13:  -0.0170 T23:   0.0230                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7687 L22:   0.7252                                     
REMARK   3      L33:   2.0186 L12:  -0.6988                                     
REMARK   3      L13:  -0.9369 L23:   1.2064                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0407 S12:   0.0869 S13:  -0.0365                       
REMARK   3      S21:   0.0092 S22:  -0.0796 S23:   0.0285                       
REMARK   3      S31:   0.0440 S32:  -0.1869 S33:   0.0001                       
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 5VZS COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-JUN-17.                  
REMARK 100 THE DEPOSITION ID IS D_1000228204.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 30-NOV-14                          
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               : SSRF                               
REMARK 200  BEAMLINE                       : BL17B1                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.979                              
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS                            
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 28278                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.700                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 29.227                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.1                               
REMARK 200  DATA REDUNDANCY                : 3.500                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 15.9000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.70                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.76                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 89.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.10                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.500                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MIR                          
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: PDBID 5KU3                                           
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 34.55                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.88                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 20% PEG 3350, 0.2 M SODIUM FORMATE,      
REMARK 280  VAPOR DIFFUSION, TEMPERATURE 277K                                   
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1                              
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,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                                                                      
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 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     MET A    12                                                      
REMARK 465     HIS A    13                                                      
REMARK 465     HIS A    14                                                      
REMARK 465     HIS A    15                                                      
REMARK 465     HIS A    16                                                      
REMARK 465     HIS A    17                                                      
REMARK 465     HIS A    18                                                      
REMARK 465     GLY A    19                                                      
REMARK 465     SER A    20                                                      
REMARK 465     LEU A    21                                                      
REMARK 465     VAL A    22                                                      
REMARK 465     PRO A    23                                                      
REMARK 465     ARG A    24                                                      
REMARK 465     GLY A    25                                                      
REMARK 465     SER A    26                                                      
REMARK 465     MET A    27                                                      
REMARK 465     ASP A    28                                                      
REMARK 465     TYR A    29                                                      
REMARK 465     LYS A    30                                                      
REMARK 465     ASP A    31                                                      
REMARK 465     ASP A    32                                                      
REMARK 465     ASP A    33                                                      
REMARK 465     ASP A    34                                                      
REMARK 465     LYS A    35                                                      
REMARK 465     GLU A    36                                                      
REMARK 465     ASN A    37                                                      
REMARK 465     LEU A    38                                                      
REMARK 465     TYR A    39                                                      
REMARK 465     PHE A    40                                                      
REMARK 465     GLN A    41                                                      
REMARK 465     MET B    12                                                      
REMARK 465     HIS B    13                                                      
REMARK 465     HIS B    14                                                      
REMARK 465     HIS B    15                                                      
REMARK 465     HIS B    16                                                      
REMARK 465     HIS B    17                                                      
REMARK 465     HIS B    18                                                      
REMARK 465     GLY B    19                                                      
REMARK 465     SER B    20                                                      
REMARK 465     LEU B    21                                                      
REMARK 465     VAL B    22                                                      
REMARK 465     PRO B    23                                                      
REMARK 465     ARG B    24                                                      
REMARK 465     GLY B    25                                                      
REMARK 465     SER B    26                                                      
REMARK 465     MET B    27                                                      
REMARK 465     ASP B    28                                                      
REMARK 465     TYR B    29                                                      
REMARK 465     LYS B    30                                                      
REMARK 465     ASP B    31                                                      
REMARK 465     ASP B    32                                                      
REMARK 465     ASP B    33                                                      
REMARK 465     ASP B    34                                                      
REMARK 465     LYS B    35                                                      
REMARK 465     GLU B    36                                                      
REMARK 465     ASN B    37                                                      
REMARK 465     LEU B    38                                                      
REMARK 465     TYR B    39                                                      
REMARK 465     PHE B    40                                                      
REMARK 465     GLN B    41                                                      
REMARK 480                                                                      
REMARK 480 ZERO OCCUPANCY ATOM                                                  
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;              
REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
REMARK 480   M RES C SSEQI ATOMS                                                
REMARK 480     GLN A   59   CD                                                  
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   363     O    HOH B   384              2.11            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 357        DISTANCE =  6.56 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO A 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 9U4 A 202                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO B 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue EDO B 202                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 9U4 B 203                 
DBREF  5VZS A   42   168  UNP    O60885   BRD4_HUMAN      42    168             
DBREF  5VZS B   42   168  UNP    O60885   BRD4_HUMAN      42    168             
SEQADV 5VZS MET A   12  UNP  O60885              INITIATING METHIONINE          
SEQADV 5VZS HIS A   13  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS HIS A   14  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS HIS A   15  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS HIS A   16  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS HIS A   17  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS HIS A   18  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS GLY A   19  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS SER A   20  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS LEU A   21  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS VAL A   22  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS PRO A   23  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS ARG A   24  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS GLY A   25  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS SER A   26  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS MET A   27  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS ASP A   28  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS TYR A   29  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS LYS A   30  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS ASP A   31  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS ASP A   32  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS ASP A   33  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS ASP A   34  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS LYS A   35  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS GLU A   36  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS ASN A   37  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS LEU A   38  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS TYR A   39  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS PHE A   40  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS GLN A   41  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS MET B   12  UNP  O60885              INITIATING METHIONINE          
SEQADV 5VZS HIS B   13  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS HIS B   14  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS HIS B   15  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS HIS B   16  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS HIS B   17  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS HIS B   18  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS GLY B   19  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS SER B   20  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS LEU B   21  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS VAL B   22  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS PRO B   23  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS ARG B   24  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS GLY B   25  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS SER B   26  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS MET B   27  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS ASP B   28  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS TYR B   29  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS LYS B   30  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS ASP B   31  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS ASP B   32  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS ASP B   33  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS ASP B   34  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS LYS B   35  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS GLU B   36  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS ASN B   37  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS LEU B   38  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS TYR B   39  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS PHE B   40  UNP  O60885              EXPRESSION TAG                 
SEQADV 5VZS GLN B   41  UNP  O60885              EXPRESSION TAG                 
SEQRES   1 A  157  MET HIS HIS HIS HIS HIS HIS GLY SER LEU VAL PRO ARG          
SEQRES   2 A  157  GLY SER MET ASP TYR LYS ASP ASP ASP ASP LYS GLU ASN          
SEQRES   3 A  157  LEU TYR PHE GLN SER THR ASN PRO PRO PRO PRO GLU THR          
SEQRES   4 A  157  SER ASN PRO ASN LYS PRO LYS ARG GLN THR ASN GLN LEU          
SEQRES   5 A  157  GLN TYR LEU LEU ARG VAL VAL LEU LYS THR LEU TRP LYS          
SEQRES   6 A  157  HIS GLN PHE ALA TRP PRO PHE GLN GLN PRO VAL ASP ALA          
SEQRES   7 A  157  VAL LYS LEU ASN LEU PRO ASP TYR TYR LYS ILE ILE LYS          
SEQRES   8 A  157  THR PRO MET ASP MET GLY THR ILE LYS LYS ARG LEU GLU          
SEQRES   9 A  157  ASN ASN TYR TYR TRP ASN ALA GLN GLU CYS ILE GLN ASP          
SEQRES  10 A  157  PHE ASN THR MET PHE THR ASN CYS TYR ILE TYR ASN LYS          
SEQRES  11 A  157  PRO GLY ASP ASP ILE VAL LEU MET ALA GLU ALA LEU GLU          
SEQRES  12 A  157  LYS LEU PHE LEU GLN LYS ILE ASN GLU LEU PRO THR GLU          
SEQRES  13 A  157  GLU                                                          
SEQRES   1 B  157  MET HIS HIS HIS HIS HIS HIS GLY SER LEU VAL PRO ARG          
SEQRES   2 B  157  GLY SER MET ASP TYR LYS ASP ASP ASP ASP LYS GLU ASN          
SEQRES   3 B  157  LEU TYR PHE GLN SER THR ASN PRO PRO PRO PRO GLU THR          
SEQRES   4 B  157  SER ASN PRO ASN LYS PRO LYS ARG GLN THR ASN GLN LEU          
SEQRES   5 B  157  GLN TYR LEU LEU ARG VAL VAL LEU LYS THR LEU TRP LYS          
SEQRES   6 B  157  HIS GLN PHE ALA TRP PRO PHE GLN GLN PRO VAL ASP ALA          
SEQRES   7 B  157  VAL LYS LEU ASN LEU PRO ASP TYR TYR LYS ILE ILE LYS          
SEQRES   8 B  157  THR PRO MET ASP MET GLY THR ILE LYS LYS ARG LEU GLU          
SEQRES   9 B  157  ASN ASN TYR TYR TRP ASN ALA GLN GLU CYS ILE GLN ASP          
SEQRES  10 B  157  PHE ASN THR MET PHE THR ASN CYS TYR ILE TYR ASN LYS          
SEQRES  11 B  157  PRO GLY ASP ASP ILE VAL LEU MET ALA GLU ALA LEU GLU          
SEQRES  12 B  157  LYS LEU PHE LEU GLN LYS ILE ASN GLU LEU PRO THR GLU          
SEQRES  13 B  157  GLU                                                          
HET    EDO  A 201       4                                                       
HET    9U4  A 202      38                                                       
HET    EDO  B 201       4                                                       
HET    EDO  B 202       4                                                       
HET    9U4  B 203      38                                                       
HETNAM     EDO 1,2-ETHANEDIOL                                                   
HETNAM     9U4 3-[7-(DIFLUOROMETHYL)-6-(1-METHYL-1H-PYRAZOL-4-YL)-3,4-          
HETNAM   2 9U4  DIHYDROQUINOLIN-1(2H)-YL]-N-METHYL-1-(OXAN-4-YL)-1,4,           
HETNAM   3 9U4  6,7-TETRAHYDRO-5H-PYRAZOLO[4,3-C]PYRIDINE-5-                    
HETNAM   4 9U4  CARBOXAMIDE                                                     
HETSYN     EDO ETHYLENE GLYCOL                                                  
FORMUL   3  EDO    3(C2 H6 O2)                                                  
FORMUL   4  9U4    2(C27 H33 F2 N7 O2)                                          
FORMUL   8  HOH   *142(H2 O)                                                    
HELIX    1 AA1 THR A   60  VAL A   69  1                                  10    
HELIX    2 AA2 VAL A   69  LYS A   76  1                                   8    
HELIX    3 AA3 ALA A   80  GLN A   84  5                                   5    
HELIX    4 AA4 ASP A   88  ASN A   93  1                                   6    
HELIX    5 AA5 ASP A   96  ILE A  101  1                                   6    
HELIX    6 AA6 ASP A  106  ASN A  116  1                                  11    
HELIX    7 AA7 ASN A  121  ASN A  140  1                                  20    
HELIX    8 AA8 ASP A  144  ASN A  162  1                                  19    
HELIX    9 AA9 THR B   60  VAL B   69  1                                  10    
HELIX   10 AB1 VAL B   69  LYS B   76  1                                   8    
HELIX   11 AB2 HIS B   77  GLN B   84  5                                   8    
HELIX   12 AB3 ASP B   88  ASN B   93  1                                   6    
HELIX   13 AB4 ASP B   96  ILE B  101  1                                   6    
HELIX   14 AB5 ASP B  106  ASN B  116  1                                  11    
HELIX   15 AB6 ASN B  121  ASN B  140  1                                  20    
HELIX   16 AB7 ASP B  144  ASN B  162  1                                  19    
SITE     1 AC1  5 ILE A 100  ILE A 101  LYS A 102  THR A 103                    
SITE     2 AC1  5 ASN A 135                                                     
SITE     1 AC2 10 TRP A  81  PHE A  83  LEU A  92  LEU A  94                    
SITE     2 AC2 10 TYR A 139  ASN A 140  HOH A 304  HOH A 326                    
SITE     3 AC2 10 GLN B  78  9U4 B 203                                          
SITE     1 AC3  5 ILE B 100  ILE B 101  LYS B 102  THR B 103                    
SITE     2 AC3  5 ASN B 135                                                     
SITE     1 AC4  4 TRP B  75  LYS B  76  HIS B  77  GLN B  84                    
SITE     1 AC5  9 9U4 A 202  GLN B  78  TRP B  81  PRO B  82                    
SITE     2 AC5  9 PHE B  83  ASN B 140  MET B 149  HOH B 307                    
SITE     3 AC5  9 HOH B 330                                                     
CRYST1   29.986   41.878   59.895 102.08 106.79  89.36 P 1           2          
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      0.033349 -0.000374  0.010219        0.00000                         
SCALE2      0.000000  0.023880  0.005263        0.00000                         
SCALE3      0.000000  0.000000  0.017857        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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