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Database: PDB
Entry: 6MJW
LinkDB: 6MJW
Original site: 6MJW 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       23-SEP-18   6MJW              
TITLE     HUMAN CGAS CATALYTIC DOMAIN BOUND WITH THE INHIBITOR G150             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CYCLIC GMP-AMP SYNTHASE;                                   
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: H-CGAS,2'3'-CGAMP SYNTHASE,MAB-21 DOMAIN-CONTAINING PROTEIN 
COMPND   5 1;                                                                   
COMPND   6 EC: 2.7.7.86;                                                        
COMPND   7 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: CGAS, C6ORF150, MB21D1;                                        
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)                                  
KEYWDS    HUMAN CGAS, DNA SENSOR, INHIBITOR, IMMUNE SYSTEM, TRANSFERASE-        
KEYWDS   2 TRANSFERASE INHIBITOR COMPLEX                                        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    L.LAMA,C.ADURA,W.XIE,D.TOMITA,T.KAMEI,V.KURYAVYI,T.GOGAKOS,           
AUTHOR   2 J.I.STEINBERG,M.MILLER,L.RAMOS-ESPIRITU,Y.ASANO,S.HASHIZUME,J.AIDA,  
AUTHOR   3 T.IMAEDA,R.OKAMOTO,A.J.JENNINGS,M.MICHINOM,T.KUROITA,A.STAMFORD,     
AUTHOR   4 P.GAO,P.MEINKE,J.F.GLICKMAN,D.J.PATEL,T.TUSCHL                       
REVDAT   2   05-JUN-19 6MJW    1       JRNL                                     
REVDAT   1   29-MAY-19 6MJW    0                                                
JRNL        AUTH   L.LAMA,C.ADURA,W.XIE,D.TOMITA,T.KAMEI,V.KURYAVYI,T.GOGAKOS,  
JRNL        AUTH 2 J.I.STEINBERG,M.MILLER,L.RAMOS-ESPIRITU,Y.ASANO,S.HASHIZUME, 
JRNL        AUTH 3 J.AIDA,T.IMAEDA,R.OKAMOTO,A.J.JENNINGS,M.MICHINO,T.KUROITA,  
JRNL        AUTH 4 A.STAMFORD,P.GAO,P.MEINKE,J.F.GLICKMAN,D.J.PATEL,T.TUSCHL    
JRNL        TITL   DEVELOPMENT OF HUMAN CGAS-SPECIFIC SMALL-MOLECULE INHIBITORS 
JRNL        TITL 2 FOR REPRESSION OF DSDNA-TRIGGERED INTERFERON EXPRESSION.     
JRNL        REF    NAT COMMUN                    V.  10  2261 2019              
JRNL        REFN                   ESSN 2041-1723                               
JRNL        PMID   31113940                                                     
JRNL        DOI    10.1038/S41467-019-08620-4                                   
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.41 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (1.10.1_2155: ???)                            
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) : 2.41                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 29.35                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.360                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.4                           
REMARK   3   NUMBER OF REFLECTIONS             : 17953                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.217                           
REMARK   3   R VALUE            (WORKING SET) : 0.213                           
REMARK   3   FREE R VALUE                     : 0.257                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 10.000                          
REMARK   3   FREE R VALUE TEST SET COUNT      : 1796                            
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 29.3490 -  5.6430    0.98     1286   140  0.1996 0.2045        
REMARK   3     2  5.6430 -  4.4842    1.00     1273   137  0.1877 0.2177        
REMARK   3     3  4.4842 -  3.9189    0.98     1247   142  0.1902 0.2638        
REMARK   3     4  3.9189 -  3.5612    1.00     1246   137  0.2034 0.2401        
REMARK   3     5  3.5612 -  3.3063    0.99     1256   140  0.2150 0.2878        
REMARK   3     6  3.3063 -  3.1116    0.99     1254   140  0.2368 0.2845        
REMARK   3     7  3.1116 -  2.9560    0.99     1252   141  0.2430 0.2984        
REMARK   3     8  2.9560 -  2.8274    0.98     1216   132  0.2450 0.3027        
REMARK   3     9  2.8274 -  2.7186    0.99     1253   140  0.2283 0.3093        
REMARK   3    10  2.7186 -  2.6249    0.99     1226   142  0.2367 0.2867        
REMARK   3    11  2.6249 -  2.5428    0.98     1250   136  0.2549 0.3199        
REMARK   3    12  2.5428 -  2.4702    0.98     1204   133  0.2646 0.3264        
REMARK   3    13  2.4702 -  2.4052    0.94     1194   136  0.3071 0.3559        
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)     : 0.360            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 26.850           
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      :  0.004           2789                                  
REMARK   3   ANGLE     :  0.546           3740                                  
REMARK   3   CHIRALITY :  0.039            403                                  
REMARK   3   PLANARITY :  0.004            469                                  
REMARK   3   DIHEDRAL  : 16.955           1695                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
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 6MJW COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-SEP-18.                  
REMARK 100 THE DEPOSITION ID IS D_1000237064.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 06-APR-18                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 24-ID-E                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9792                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS3 6M                
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 17953                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.400                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 29.350                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.4                               
REMARK 200  DATA REDUNDANCY                : 9.000                              
REMARK 200  R MERGE                    (I) : 0.05500                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 26.3000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.40                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.44                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 93.2                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.40                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.400                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL                         
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 54.55                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.71                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.064 M SODIUM CITRATE 7.0, 0.1 M        
REMARK 280  HEPES, PH 7.0, 10% PEG5000MME, VAPOR DIFFUSION, HANGING DROP,       
REMARK 280  TEMPERATURE 293K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 64                             
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+1/3                                            
REMARK 290       3555   -X+Y,-X,Z+2/3                                           
REMARK 290       4555   -X,-Y,Z                                                 
REMARK 290       5555   Y,-X+Y,Z+1/3                                            
REMARK 290       6555   X-Y,X,Z+2/3                                             
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 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       20.01233            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       40.02467            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   5  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   5 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       20.01233            
REMARK 290   SMTRY1   6  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       40.02467            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 0 ANGSTROM**2                             
REMARK 350 SURFACE AREA OF THE COMPLEX: 16520 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 0.0 KCAL/MOL                          
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 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   151                                                      
REMARK 465     ILE A   152                                                      
REMARK 465     LEU A   153                                                      
REMARK 465     VAL A   154                                                      
REMARK 465     ARG A   155                                                      
REMARK 465     ARG A   156                                                      
REMARK 465     ASP A   157                                                      
REMARK 465     ALA A   158                                                      
REMARK 465     ALA A   159                                                      
REMARK 465     PRO A   160                                                      
REMARK 465     GLY A   161                                                      
REMARK 465     ARG A   255                                                      
REMARK 465     ASN A   256                                                      
REMARK 465     PRO A   257                                                      
REMARK 465     LYS A   258                                                      
REMARK 465     GLU A   259                                                      
REMARK 465     ILE A   288                                                      
REMARK 465     ASN A   289                                                      
REMARK 465     ASP A   290                                                      
REMARK 465     ILE A   291                                                      
REMARK 465     LYS A   292                                                      
REMARK 465     ASP A   293                                                      
REMARK 465     THR A   294                                                      
REMARK 465     ASP A   295                                                      
REMARK 465     VAL A   296                                                      
REMARK 465     ILE A   297                                                      
REMARK 465     MET A   298                                                      
REMARK 465     LYS A   299                                                      
REMARK 465     ARG A   300                                                      
REMARK 465     LYS A   301                                                      
REMARK 465     ARG A   302                                                      
REMARK 465     GLY A   303                                                      
REMARK 465     ILE A   312                                                      
REMARK 465     SER A   313                                                      
REMARK 465     GLU A   314                                                      
REMARK 465     LYS A   315                                                      
REMARK 465     LYS A   365                                                      
REMARK 465     GLU A   366                                                      
REMARK 465     GLY A   367                                                      
REMARK 465     ASN A   368                                                      
REMARK 465     GLY A   369                                                      
REMARK 465     PHE A   370                                                      
REMARK 465     GLU A   521                                                      
REMARK 465     PHE A   522                                                      
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    ASN A 210     -168.57    -69.13                                   
REMARK 500    HIS A 217     -177.33     61.39                                   
REMARK 500    SER A 345      156.60     92.78                                   
REMARK 500    PRO A 361       83.62    -67.06                                   
REMARK 500    PHE A 516       72.92     58.00                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              ZN A 601  ZN                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HIS A 390   NE2                                                    
REMARK 620 2 CYS A 396   SG  115.8                                              
REMARK 620 3 CYS A 397   SG  104.1 126.7                                        
REMARK 620 4 CYS A 404   SG   94.9 103.8 106.6                                  
REMARK 620 N                    1     2     3                                   
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue ZN A 601                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue JUJ A 602                 
DBREF  6MJW A  152   522  UNP    Q8N884   CGAS_HUMAN     152    522             
SEQADV 6MJW SER A  151  UNP  Q8N884              EXPRESSION TAG                 
SEQADV 6MJW GLU A  427  UNP  Q8N884    LYS   427 ENGINEERED MUTATION            
SEQADV 6MJW GLU A  428  UNP  Q8N884    LYS   428 ENGINEERED MUTATION            
SEQRES   1 A  372  SER ILE LEU VAL ARG ARG ASP ALA ALA PRO GLY ALA SER          
SEQRES   2 A  372  LYS LEU ARG ALA VAL LEU GLU LYS LEU LYS LEU SER ARG          
SEQRES   3 A  372  ASP ASP ILE SER THR ALA ALA GLY MET VAL LYS GLY VAL          
SEQRES   4 A  372  VAL ASP HIS LEU LEU LEU ARG LEU LYS CYS ASP SER ALA          
SEQRES   5 A  372  PHE ARG GLY VAL GLY LEU LEU ASN THR GLY SER TYR TYR          
SEQRES   6 A  372  GLU HIS VAL LYS ILE SER ALA PRO ASN GLU PHE ASP VAL          
SEQRES   7 A  372  MET PHE LYS LEU GLU VAL PRO ARG ILE GLN LEU GLU GLU          
SEQRES   8 A  372  TYR SER ASN THR ARG ALA TYR TYR PHE VAL LYS PHE LYS          
SEQRES   9 A  372  ARG ASN PRO LYS GLU ASN PRO LEU SER GLN PHE LEU GLU          
SEQRES  10 A  372  GLY GLU ILE LEU SER ALA SER LYS MET LEU SER LYS PHE          
SEQRES  11 A  372  ARG LYS ILE ILE LYS GLU GLU ILE ASN ASP ILE LYS ASP          
SEQRES  12 A  372  THR ASP VAL ILE MET LYS ARG LYS ARG GLY GLY SER PRO          
SEQRES  13 A  372  ALA VAL THR LEU LEU ILE SER GLU LYS ILE SER VAL ASP          
SEQRES  14 A  372  ILE THR LEU ALA LEU GLU SER LYS SER SER TRP PRO ALA          
SEQRES  15 A  372  SER THR GLN GLU GLY LEU ARG ILE GLN ASN TRP LEU SER          
SEQRES  16 A  372  ALA LYS VAL ARG LYS GLN LEU ARG LEU LYS PRO PHE TYR          
SEQRES  17 A  372  LEU VAL PRO LYS HIS ALA LYS GLU GLY ASN GLY PHE GLN          
SEQRES  18 A  372  GLU GLU THR TRP ARG LEU SER PHE SER HIS ILE GLU LYS          
SEQRES  19 A  372  GLU ILE LEU ASN ASN HIS GLY LYS SER LYS THR CYS CYS          
SEQRES  20 A  372  GLU ASN LYS GLU GLU LYS CYS CYS ARG LYS ASP CYS LEU          
SEQRES  21 A  372  LYS LEU MET LYS TYR LEU LEU GLU GLN LEU LYS GLU ARG          
SEQRES  22 A  372  PHE LYS ASP GLU GLU HIS LEU ASP LYS PHE SER SER TYR          
SEQRES  23 A  372  HIS VAL LYS THR ALA PHE PHE HIS VAL CYS THR GLN ASN          
SEQRES  24 A  372  PRO GLN ASP SER GLN TRP ASP ARG LYS ASP LEU GLY LEU          
SEQRES  25 A  372  CYS PHE ASP ASN CYS VAL THR TYR PHE LEU GLN CYS LEU          
SEQRES  26 A  372  ARG THR GLU LYS LEU GLU ASN TYR PHE ILE PRO GLU PHE          
SEQRES  27 A  372  ASN LEU PHE SER SER ASN LEU ILE ASP LYS ARG SER LYS          
SEQRES  28 A  372  GLU PHE LEU THR LYS GLN ILE GLU TYR GLU ARG ASN ASN          
SEQRES  29 A  372  GLU PHE PRO VAL PHE ASP GLU PHE                              
HET     ZN  A 601       1                                                       
HET    JUJ  A 602      26                                                       
HETNAM      ZN ZINC ION                                                         
HETNAM     JUJ 1-[9-(6-AMINOPYRIDIN-3-YL)-6,7-DICHLORO-1,3,4,5-                 
HETNAM   2 JUJ  TETRAHYDRO-2H-PYRIDO[4,3-B]INDOL-2-YL]-2-HYDROXYETHAN-          
HETNAM   3 JUJ  1-ONE                                                           
FORMUL   2   ZN    ZN 2+                                                        
FORMUL   3  JUJ    C18 H16 CL2 N4 O2                                            
FORMUL   4  HOH   *45(H2 O)                                                     
HELIX    1 AA1 ALA A  162  ASP A  177  1                                  16    
HELIX    2 AA2 ASP A  178  ASP A  200  1                                  23    
HELIX    3 AA3 SER A  201  ARG A  204  5                                   4    
HELIX    4 AA4 ASN A  260  GLN A  264  5                                   5    
HELIX    5 AA5 SER A  272  GLU A  286  1                                  15    
HELIX    6 AA6 PRO A  331  GLN A  335  5                                   5    
HELIX    7 AA7 SER A  345  ARG A  353  1                                   9    
HELIX    8 AA8 PHE A  379  ASN A  388  1                                  10    
HELIX    9 AA9 ASN A  399  LYS A  403  5                                   5    
HELIX   10 AB1 CYS A  405  PHE A  424  1                                  20    
HELIX   11 AB2 SER A  434  ASN A  449  1                                  16    
HELIX   12 AB3 GLN A  451  LYS A  458  5                                   8    
HELIX   13 AB4 ASP A  459  GLU A  478  1                                  20    
HELIX   14 AB5 ASP A  497  ASN A  514  1                                  18    
HELIX   15 AB6 PHE A  516  ASP A  520  5                                   5    
SHEET    1 AA1 7 VAL A 206  LEU A 208  0                                        
SHEET    2 AA1 7 PHE A 226  GLU A 233 -1  O  LYS A 231   N  GLY A 207           
SHEET    3 AA1 7 VAL A 318  SER A 326  1  O  THR A 321   N  PHE A 230           
SHEET    4 AA1 7 PHE A 357  VAL A 360 -1  O  LEU A 359   N  LEU A 324           
SHEET    5 AA1 7 TRP A 375  SER A 378 -1  O  ARG A 376   N  VAL A 360           
SHEET    6 AA1 7 TYR A 248  LYS A 252 -1  N  TYR A 249   O  TRP A 375           
SHEET    7 AA1 7 GLN A 238  GLU A 241 -1  N  GLU A 240   O  PHE A 250           
SHEET    1 AA2 4 VAL A 206  LEU A 208  0                                        
SHEET    2 AA2 4 PHE A 226  GLU A 233 -1  O  LYS A 231   N  GLY A 207           
SHEET    3 AA2 4 VAL A 318  SER A 326  1  O  THR A 321   N  PHE A 230           
SHEET    4 AA2 4 VAL A 308  LEU A 310 -1  N  VAL A 308   O  ILE A 320           
SHEET    1 AA3 2 LEU A 266  GLU A 267  0                                        
SHEET    2 AA3 2 ILE A 270  LEU A 271 -1  O  ILE A 270   N  GLU A 267           
LINK         NE2 HIS A 390                ZN    ZN A 601     1555   1555  2.05  
LINK         SG  CYS A 396                ZN    ZN A 601     1555   1555  2.21  
LINK         SG  CYS A 397                ZN    ZN A 601     1555   1555  2.25  
LINK         SG  CYS A 404                ZN    ZN A 601     1555   1555  2.38  
SITE     1 AC1  4 HIS A 390  CYS A 396  CYS A 397  CYS A 404                    
SITE     1 AC2 11 ALA A 247  TYR A 248  ARG A 376  LEU A 377                    
SITE     2 AC2 11 SER A 434  TYR A 436  ASN A 482  ILE A 485                    
SITE     3 AC2 11 PHE A 488  LEU A 490  LEU A 495                               
CRYST1  116.531  116.531   60.037  90.00  90.00 120.00 P 64          6          
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      0.008581  0.004954  0.000000        0.00000                         
SCALE2      0.000000  0.009909  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.016656        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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