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Database: PDB
Entry: 6DB3
LinkDB: 6DB3
Original site: 6DB3 
HEADER    TRANSFERASE/INHIBITOR                   02-MAY-18   6DB3              
TITLE     JAK3 WITH CYANAMIDE CP23                                              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TYROSINE-PROTEIN KINASE JAK3;                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: KINASE DOMAIN;                                             
COMPND   5 SYNONYM: JANUS KINASE 3,JAK-3,LEUKOCYTE JANUS KINASE,L-JAK;          
COMPND   6 EC: 2.7.10.2;                                                        
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: JAK3;                                                          
SOURCE   6 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA;                            
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 7108;                                       
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: SF21                                       
KEYWDS    KINASE, TRANSFERASE-INHIBITOR COMPLEX                                 
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    F.F.VAJDOS                                                            
REVDAT   2   01-MAY-19 6DB3    1       JRNL                                     
REVDAT   1   28-NOV-18 6DB3    0                                                
JRNL        AUTH   A.CASIMIRO-GARCIA,J.I.TRUJILLO,F.VAJDOS,B.JUBA,M.E.BANKER,   
JRNL        AUTH 2 A.AULABAUGH,P.BALBO,J.BAUMAN,J.CHRENCIK,J.W.COE,             
JRNL        AUTH 3 R.CZERWINSKI,M.DOWTY,J.D.KNAFELS,S.KWON,L.LEUNG,S.LIANG,     
JRNL        AUTH 4 R.P.ROBINSON,J.B.TELLIEZ,R.UNWALLA,X.YANG,A.THORARENSEN      
JRNL        TITL   IDENTIFICATION OF CYANAMIDE-BASED JANUS KINASE 3 (JAK3)      
JRNL        TITL 2 COVALENT INHIBITORS.                                         
JRNL        REF    J. MED. CHEM.                 V.  61 10665 2018              
JRNL        REFN                   ISSN 1520-4804                               
JRNL        PMID   30423248                                                     
JRNL        DOI    10.1021/ACS.JMEDCHEM.8B01308                                 
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.97 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.11.2                                        
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,              
REMARK   3               : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,              
REMARK   3               : WOMACK,MATTHEWS,TEN EYCK,TRONRUD                     
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.97                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 40.85                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.1                           
REMARK   3   NUMBER OF REFLECTIONS             : 23830                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD           : THROUGHOUT                     
REMARK   3   FREE R VALUE TEST SET SELECTION   : RANDOM                         
REMARK   3   R VALUE     (WORKING + TEST SET)  : 0.190                          
REMARK   3   R VALUE            (WORKING SET)  : 0.189                          
REMARK   3   FREE R VALUE                      : 0.224                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.090                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 1213                           
REMARK   3   ESTIMATED ERROR OF FREE R VALUE   : NULL                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED               : 12                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.97                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.06                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 99.11                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2694                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2141                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2571                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2139                   
REMARK   3   BIN FREE R VALUE                        : 0.2180                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.57                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 123                      
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : 0.000                    
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2170                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 22                                      
REMARK   3   SOLVENT ATOMS            : 263                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 36.95                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 41.19                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -10.29850                                            
REMARK   3    B22 (A**2) : 5.88340                                              
REMARK   3    B33 (A**2) : 4.41500                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT                    (A) : 0.225               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.170               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.148               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.156               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.142               
REMARK   3                                                                      
REMARK   3   REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797                
REMARK   3               CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601     
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.945                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.924                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2252   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 3051   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 775    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 48     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 347    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2252   ; 20.000 ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : NULL   ; NULL   ; NULL                
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL                
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 273    ; 5.000  ; SEMIHARMONIC        
REMARK   3    SUM OF OCCUPANCIES        : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY DISTANCES         : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY ANGLES            : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY TORSION           : NULL   ; NULL   ; NULL                
REMARK   3    IDEAL-DIST CONTACT TERM   : 2782   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 0.98                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.03                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 18.30                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 6DB3 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 04-MAY-18.                  
REMARK 100 THE DEPOSITION ID IS D_1000234303.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 16-NOV-11                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 8.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 17-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0                                
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 : TRUNCATE                           
REMARK 200  DATA SCALING SOFTWARE          : SCALA 3.3.16                       
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 23906                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.969                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 89.789                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.2                               
REMARK 200  DATA REDUNDANCY                : 5.900                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.04800                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 20.1000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.97                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.08                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 94.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.90                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.33100                            
REMARK 200  R SYM FOR SHELL            (I) : 0.33100                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.300                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: FOURIER SYNTHESIS            
REMARK 200 SOFTWARE USED: NULL                                                  
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 45.41                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.25                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 20% PEG 3350, 0.2M (NH4)2SO4, 2%         
REMARK 280  PHENYLUREA, PH 8.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE      
REMARK 280  298K                                                                
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
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       24.27550            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       44.89450            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       37.77850            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       44.89450            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       24.27550            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       37.77850            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
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 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     MET A   804                                                      
REMARK 465     GLY A   805                                                      
REMARK 465     HIS A   806                                                      
REMARK 465     HIS A   807                                                      
REMARK 465     HIS A   808                                                      
REMARK 465     HIS A   809                                                      
REMARK 465     HIS A   810                                                      
REMARK 465     HIS A   811                                                      
REMARK 465     GLN A   812                                                      
REMARK 465     ASP A   813                                                      
REMARK 465     HIS A   859                                                      
REMARK 465     SER A   860                                                      
REMARK 465     GLY A   861                                                      
REMARK 465     PRO A   862                                                      
REMARK 465     PRO A   893                                                      
REMARK 465     GLY A   894                                                      
REMARK 465     ARG A   895                                                      
REMARK 465     GLN A   896                                                      
REMARK 465     GLY A  1039                                                      
REMARK 465     CYS A  1040                                                      
REMARK 465     GLU A  1041                                                      
REMARK 465     ARG A  1042                                                      
REMARK 465     GLY A  1101                                                      
REMARK 465     SER A  1102                                                      
REMARK 465     ARG A  1103                                                      
REMARK 465     GLY A  1104                                                      
REMARK 465     CYS A  1105                                                      
REMARK 465     GLU A  1106                                                      
REMARK 465     THR A  1107                                                      
REMARK 465     HIS A  1108                                                      
REMARK 465     ALA A  1109                                                      
REMARK 465     PHE A  1110                                                      
REMARK 465     THR A  1111                                                      
REMARK 465     ALA A  1112                                                      
REMARK 465     HIS A  1113                                                      
REMARK 465     PRO A  1114                                                      
REMARK 465     GLU A  1115                                                      
REMARK 465     GLY A  1116                                                      
REMARK 465     LYS A  1117                                                      
REMARK 465     HIS A  1118                                                      
REMARK 465     HIS A  1119                                                      
REMARK 465     SER A  1120                                                      
REMARK 465     LEU A  1121                                                      
REMARK 465     SER A  1122                                                      
REMARK 465     PHE A  1123                                                      
REMARK 465     SER A  1124                                                      
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     ILE A 816    CD1                                                 
REMARK 470     ASN A 832    CG   OD1  ND2                                       
REMARK 470     PHE A 833    CG   CD1  CD2  CE1  CE2  CZ                         
REMARK 470     ARG A 866    NE   CZ   NH1  NH2                                  
REMARK 470     ARG A 870    CZ   NH1  NH2                                       
REMARK 470     LYS A 935    NZ                                                  
REMARK 470     ARG A 984    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     GLU A 985    CG   CD   OE1  OE2                                  
REMARK 470     LYS A1026    CD   CE   NZ                                        
REMARK 470     ASP A1043    CG   OD1  OD2                                       
REMARK 470     GLU A1055    OE1  OE2                                            
REMARK 470     GLU A1069    OE2                                                 
REMARK 470     MET A1097    SD   CE                                             
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    ASP A 842       65.08   -119.42                                   
REMARK 500    ARG A 948       -9.11     72.88                                   
REMARK 500    ASP A 949       39.95   -141.40                                   
REMARK 500    ASP A 967       88.06     58.86                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue G54 A 4000                
DBREF  6DB3 A  812  1124  UNP    P52333   JAK3_HUMAN     812   1124             
SEQADV 6DB3 MET A  804  UNP  P52333              EXPRESSION TAG                 
SEQADV 6DB3 GLY A  805  UNP  P52333              EXPRESSION TAG                 
SEQADV 6DB3 HIS A  806  UNP  P52333              EXPRESSION TAG                 
SEQADV 6DB3 HIS A  807  UNP  P52333              EXPRESSION TAG                 
SEQADV 6DB3 HIS A  808  UNP  P52333              EXPRESSION TAG                 
SEQADV 6DB3 HIS A  809  UNP  P52333              EXPRESSION TAG                 
SEQADV 6DB3 HIS A  810  UNP  P52333              EXPRESSION TAG                 
SEQADV 6DB3 HIS A  811  UNP  P52333              EXPRESSION TAG                 
SEQADV 6DB3 SER A 1048  UNP  P52333    CYS  1048 ENGINEERED MUTATION            
SEQRES   1 A  321  MET GLY HIS HIS HIS HIS HIS HIS GLN ASP PRO THR ILE          
SEQRES   2 A  321  PHE GLU GLU ARG HIS LEU LYS TYR ILE SER GLN LEU GLY          
SEQRES   3 A  321  LYS GLY ASN PHE GLY SER VAL GLU LEU CYS ARG TYR ASP          
SEQRES   4 A  321  PRO LEU GLY ASP ASN THR GLY ALA LEU VAL ALA VAL LYS          
SEQRES   5 A  321  GLN LEU GLN HIS SER GLY PRO ASP GLN GLN ARG ASP PHE          
SEQRES   6 A  321  GLN ARG GLU ILE GLN ILE LEU LYS ALA LEU HIS SER ASP          
SEQRES   7 A  321  PHE ILE VAL LYS TYR ARG GLY VAL SER TYR GLY PRO GLY          
SEQRES   8 A  321  ARG GLN SER LEU ARG LEU VAL MET GLU TYR LEU PRO SER          
SEQRES   9 A  321  GLY CYS LEU ARG ASP PHE LEU GLN ARG HIS ARG ALA ARG          
SEQRES  10 A  321  LEU ASP ALA SER ARG LEU LEU LEU TYR SER SER GLN ILE          
SEQRES  11 A  321  CYS LYS GLY MET GLU TYR LEU GLY SER ARG ARG CYS VAL          
SEQRES  12 A  321  HIS ARG ASP LEU ALA ALA ARG ASN ILE LEU VAL GLU SER          
SEQRES  13 A  321  GLU ALA HIS VAL LYS ILE ALA ASP PHE GLY LEU ALA LYS          
SEQRES  14 A  321  LEU LEU PRO LEU ASP LYS ASP TYR TYR VAL VAL ARG GLU          
SEQRES  15 A  321  PRO GLY GLN SER PRO ILE PHE TRP TYR ALA PRO GLU SER          
SEQRES  16 A  321  LEU SER ASP ASN ILE PHE SER ARG GLN SER ASP VAL TRP          
SEQRES  17 A  321  SER PHE GLY VAL VAL LEU TYR GLU LEU PHE THR TYR CYS          
SEQRES  18 A  321  ASP LYS SER CYS SER PRO SER ALA GLU PHE LEU ARG MET          
SEQRES  19 A  321  MET GLY CYS GLU ARG ASP VAL PRO ALA LEU SER ARG LEU          
SEQRES  20 A  321  LEU GLU LEU LEU GLU GLU GLY GLN ARG LEU PRO ALA PRO          
SEQRES  21 A  321  PRO ALA CYS PRO ALA GLU VAL HIS GLU LEU MET LYS LEU          
SEQRES  22 A  321  CYS TRP ALA PRO SER PRO GLN ASP ARG PRO SER PHE SER          
SEQRES  23 A  321  ALA LEU GLY PRO GLN LEU ASP MET LEU TRP SER GLY SER          
SEQRES  24 A  321  ARG GLY CYS GLU THR HIS ALA PHE THR ALA HIS PRO GLU          
SEQRES  25 A  321  GLY LYS HIS HIS SER LEU SER PHE SER                          
HET    G54  A4000      22                                                       
HETNAM     G54 [(1S)-1-METHYL-6-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)-2,3-          
HETNAM   2 G54  DIHYDRO-1H-INDEN-1-YL]CYANAMIDE                                 
FORMUL   2  G54    C17 H15 N5                                                   
FORMUL   3  HOH   *263(H2 O)                                                    
HELIX    1 AA1 GLU A  818  ARG A  820  5                                   3    
HELIX    2 AA2 GLN A  864  ALA A  877  1                                  14    
HELIX    3 AA3 CYS A  909  ARG A  918  1                                  10    
HELIX    4 AA4 ASP A  922  ARG A  943  1                                  22    
HELIX    5 AA5 ALA A  951  ARG A  953  5                                   3    
HELIX    6 AA6 PRO A  990  TYR A  994  5                                   5    
HELIX    7 AA7 ALA A  995  ASN A 1002  1                                   8    
HELIX    8 AA8 ARG A 1006  THR A 1022  1                                  17    
HELIX    9 AA9 ASP A 1025  CYS A 1028  5                                   4    
HELIX   10 AB1 SER A 1029  MET A 1038  1                                  10    
HELIX   11 AB2 PRO A 1045  GLU A 1056  1                                  12    
HELIX   12 AB3 PRO A 1067  TRP A 1078  1                                  12    
HELIX   13 AB4 SER A 1081  ARG A 1085  5                                   5    
HELIX   14 AB5 SER A 1087  SER A 1100  1                                  14    
SHEET    1 AA1 5 LEU A 822  GLY A 831  0                                        
SHEET    2 AA1 5 GLY A 834  TYR A 841 -1  O  VAL A 836   N  LEU A 828           
SHEET    3 AA1 5 ALA A 850  LEU A 857 -1  O  ALA A 850   N  TYR A 841           
SHEET    4 AA1 5 ARG A 899  GLU A 903 -1  O  MET A 902   N  ALA A 853           
SHEET    5 AA1 5 TYR A 886  SER A 890 -1  N  ARG A 887   O  VAL A 901           
SHEET    1 AA2 2 CYS A 945  VAL A 946  0                                        
SHEET    2 AA2 2 LYS A 972  LEU A 973 -1  O  LYS A 972   N  VAL A 946           
SHEET    1 AA3 2 ILE A 955  SER A 959  0                                        
SHEET    2 AA3 2 HIS A 962  ILE A 965 -1  O  LYS A 964   N  LEU A 956           
SHEET    1 AA4 2 TYR A 980  VAL A 982  0                                        
SHEET    2 AA4 2 ILE A1003  SER A1005 -1  O  PHE A1004   N  TYR A 981           
SITE     1 AC1 13 LEU A 828  LYS A 830  VAL A 836  ALA A 853                    
SITE     2 AC1 13 LYS A 855  GLU A 903  TYR A 904  LEU A 905                    
SITE     3 AC1 13 ASN A 954  LEU A 956  ASP A 967  HOH A4143                    
SITE     4 AC1 13 HOH A4210                                                     
CRYST1   48.551   75.557   89.789  90.00  90.00  90.00 P 21 21 21    4          
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      0.020597  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013235  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011137        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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