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Database: PDB
Entry: 6BBV
LinkDB: 6BBV
Original site: 6BBV 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       19-OCT-17   6BBV              
TITLE     CRYSTAL STRUCTURE OF JAK2 IN COMPLEX WITH COMPOUND 25                 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TYROSINE-PROTEIN KINASE JAK2;                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: PROTEIN KINASE 2, RESIDUES 837-1132;                       
COMPND   5 SYNONYM: JANUS KINASE 2,JAK-2;                                       
COMPND   6 EC: 2.7.10.2;                                                        
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: JAK2;                                                          
SOURCE   6 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA;                            
SOURCE   7 EXPRESSION_SYSTEM_COMMON: FALL ARMYWORM;                             
SOURCE   8 EXPRESSION_SYSTEM_TAXID: 7108                                        
KEYWDS    KINASE, TRANSFERASE, TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.HAN                                                                 
REVDAT   3   28-FEB-18 6BBV    1       REMARK                                   
REVDAT   2   21-FEB-18 6BBV    1       JRNL                                     
REVDAT   1   17-JAN-18 6BBV    0                                                
JRNL        AUTH   M.L.VAZQUEZ,N.KAILA,J.W.STROHBACH,J.D.TRZUPEK,M.F.BROWN,     
JRNL        AUTH 2 M.E.FLANAGAN,M.J.MITTON-FRY,T.A.JOHNSON,R.E.TENBRINK,        
JRNL        AUTH 3 E.P.ARNOLD,A.BASAK,S.E.HEASLEY,S.KWON,J.LANGILLE,M.D.PARIKH, 
JRNL        AUTH 4 S.H.GRIFFIN,J.M.CASAVANT,B.A.DUCLOS,A.E.FENWICK,T.M.HARRIS,  
JRNL        AUTH 5 S.HAN,N.CASPERS,M.E.DOWTY,X.YANG,M.E.BANKER,M.HEGEN,         
JRNL        AUTH 6 P.T.SYMANOWICZ,L.LI,L.WANG,T.H.LIN,J.JUSSIF,J.D.CLARK,       
JRNL        AUTH 7 J.B.TELLIEZ,R.P.ROBINSON,R.UNWALLA                           
JRNL        TITL   IDENTIFICATION OF                                            
JRNL        TITL 2 N-{CIS-3-[METHYL(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)            
JRNL        TITL 3 AMINO]CYCLOBUTYL}PROPANE-1-SULFONAMIDE (PF-04965842): A      
JRNL        TITL 4 SELECTIVE JAK1 CLINICAL CANDIDATE FOR THE TREATMENT OF       
JRNL        TITL 5 AUTOIMMUNE DISEASES.                                         
JRNL        REF    J. MED. CHEM.                 V.  61  1130 2018              
JRNL        REFN                   ISSN 1520-4804                               
JRNL        PMID   29298069                                                     
JRNL        DOI    10.1021/ACS.JMEDCHEM.7B01598                                 
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.80 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.11.6                                        
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) : 1.80                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 44.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 89.4                           
REMARK   3   NUMBER OF REFLECTIONS             : 24123                          
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)  : 0.178                          
REMARK   3   R VALUE            (WORKING SET)  : 0.176                          
REMARK   3   FREE R VALUE                      : 0.215                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.290                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 1275                           
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) : 1.78                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 1.86                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 89.60                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2940                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.1703                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2794                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.1672                   
REMARK   3   BIN FREE R VALUE                        : 0.2281                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.97                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 146                      
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : NULL                     
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2381                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 22                                      
REMARK   3   SOLVENT ATOMS            : 172                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 19.29                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 24.32                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -1.60050                                             
REMARK   3    B22 (A**2) : 1.22640                                              
REMARK   3    B33 (A**2) : 0.37420                                              
REMARK   3    B12 (A**2) : 2.59210                                              
REMARK   3    B13 (A**2) : -4.61080                                             
REMARK   3    B23 (A**2) : 1.44500                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT                    (A) : 0.207               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.139               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.128               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.140               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.129               
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      : 0.939                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.922                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2477   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 3359   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 902    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 70     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 364    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2477   ; 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   : 300    ; 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   : 2879   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.00                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.39                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 17.97                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 1                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: { A|* }                                                
REMARK   3    ORIGIN FOR THE GROUP (A):   -1.5352   -0.6461    0.0234           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0476 T22:   -0.0579                                    
REMARK   3     T33:   -0.0162 T12:   -0.0034                                    
REMARK   3     T13:    0.0059 T23:   -0.0142                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.6786 L22:    0.3291                                    
REMARK   3     L33:    1.6344 L12:   -0.0303                                    
REMARK   3     L13:   -0.4565 L23:    0.3069                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0128 S12:   -0.0023 S13:    0.0031                     
REMARK   3     S21:    0.0190 S22:   -0.0017 S23:    0.0337                     
REMARK   3     S31:    0.0153 S32:   -0.0134 S33:    0.0145                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 6BBV COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-OCT-17.                  
REMARK 100 THE DEPOSITION ID IS D_1000230648.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 10-OCT-16                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : 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                                  
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS 6M                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 28123                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.800                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 146.000                            
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 6.200                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 18.7000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL                         
REMARK 200 SOFTWARE USED: BUSTER                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 40.96                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.08                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 28% PEG-3350, 0.1 M SODIUM ACETATE,      
REMARK 280  0.1M HEPES, PH 7.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE      
REMARK 280  293.0K                                                              
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                                                       
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     GLY A   835                                                      
REMARK 465     SER A   836                                                      
REMARK 465     GLU A   837                                                      
REMARK 465     ASP A   838                                                      
REMARK 465     ARG A   839                                                      
REMARK 465     ASP A   840                                                      
REMARK 465     PRO A   841                                                      
REMARK 465     THR A   842                                                      
REMARK 465     GLY A  1132                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     LYS A1053    CG   CD   CE   NZ                                   
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    GLN A 885      -71.69    -69.23                                   
REMARK 500    TYR A 918      -69.45    -98.41                                   
REMARK 500    SER A 919       -9.32     50.95                                   
REMARK 500    ALA A 920       65.82   -150.97                                   
REMARK 500    ARG A 922       79.35   -102.62                                   
REMARK 500    ARG A 923      -14.33   -157.03                                   
REMARK 500    ASN A 924       40.59   -140.35                                   
REMARK 500    ARG A 975      -11.16     69.56                                   
REMARK 500    ASP A1068       46.34    -69.45                                   
REMARK 500    GLN A1070       81.44     -6.00                                   
REMARK 500    TRP A1106       37.28    -92.37                                   
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 D7D A 1201                
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 6BBU   RELATED DB: PDB                                   
DBREF  6BBV A  837  1132  UNP    O60674   JAK2_HUMAN     837   1132             
SEQADV 6BBV GLY A  835  UNP  O60674              EXPRESSION TAG                 
SEQADV 6BBV SER A  836  UNP  O60674              EXPRESSION TAG                 
SEQADV 6BBV SER A 1073  UNP  O60674    MET  1073 CONFLICT                       
SEQADV 6BBV THR A 1076  UNP  O60674    PHE  1076 CONFLICT                       
SEQRES   1 A  298  GLY SER GLU ASP ARG ASP PRO THR GLN PHE GLU GLU ARG          
SEQRES   2 A  298  HIS LEU LYS PHE LEU GLN GLN LEU GLY LYS GLY ASN PHE          
SEQRES   3 A  298  GLY SER VAL GLU MET CYS ARG TYR ASP PRO LEU GLN ASP          
SEQRES   4 A  298  ASN THR GLY GLU VAL VAL ALA VAL LYS LYS LEU GLN HIS          
SEQRES   5 A  298  SER THR GLU GLU HIS LEU ARG ASP PHE GLU ARG GLU ILE          
SEQRES   6 A  298  GLU ILE LEU LYS SER LEU GLN HIS ASP ASN ILE VAL LYS          
SEQRES   7 A  298  TYR LYS GLY VAL CYS TYR SER ALA GLY ARG ARG ASN LEU          
SEQRES   8 A  298  LYS LEU ILE MET GLU TYR LEU PRO TYR GLY SER LEU ARG          
SEQRES   9 A  298  ASP TYR LEU GLN LYS HIS LYS GLU ARG ILE ASP HIS ILE          
SEQRES  10 A  298  LYS LEU LEU GLN TYR THR SER GLN ILE CYS LYS GLY MET          
SEQRES  11 A  298  GLU TYR LEU GLY THR LYS ARG TYR ILE HIS ARG ASP LEU          
SEQRES  12 A  298  ALA THR ARG ASN ILE LEU VAL GLU ASN GLU ASN ARG VAL          
SEQRES  13 A  298  LYS ILE GLY ASP PHE GLY LEU THR LYS VAL LEU PRO GLN          
SEQRES  14 A  298  ASP LYS GLU TYR TYR LYS VAL LYS GLU PRO GLY GLU SER          
SEQRES  15 A  298  PRO ILE PHE TRP TYR ALA PRO GLU SER LEU THR GLU SER          
SEQRES  16 A  298  LYS PHE SER VAL ALA SER ASP VAL TRP SER PHE GLY VAL          
SEQRES  17 A  298  VAL LEU TYR GLU LEU PHE THR TYR ILE GLU LYS SER LYS          
SEQRES  18 A  298  SER PRO PRO ALA GLU PHE MET ARG MET ILE GLY ASN ASP          
SEQRES  19 A  298  LYS GLN GLY GLN SER ILE VAL THR HIS LEU ILE GLU LEU          
SEQRES  20 A  298  LEU LYS ASN ASN GLY ARG LEU PRO ARG PRO ASP GLY CYS          
SEQRES  21 A  298  PRO ASP GLU ILE TYR MET ILE MET THR GLU CYS TRP ASN          
SEQRES  22 A  298  ASN ASN VAL ASN GLN ARG PRO SER PHE ARG ASP LEU ALA          
SEQRES  23 A  298  LEU ARG VAL ASP GLN ILE ARG ASP ASN MET ALA GLY              
HET    D7D  A1201      43                                                       
HETNAM     D7D N-{CIS-3-[METHYL(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)                
HETNAM   2 D7D  AMINO]CYCLOBUTYL}PROPANE-1-SULFONAMIDE                          
FORMUL   2  D7D    C14 H21 N5 O2 S                                              
FORMUL   3  HOH   *172(H2 O)                                                    
HELIX    1 AA1 GLU A  845  ARG A  847  5                                   3    
HELIX    2 AA2 THR A  888  SER A  904  1                                  17    
HELIX    3 AA3 ALA A  920  ASN A  924  5                                   5    
HELIX    4 AA4 SER A  936  HIS A  944  1                                   9    
HELIX    5 AA5 ASP A  949  LYS A  970  1                                  22    
HELIX    6 AA6 ALA A  978  ARG A  980  5                                   3    
HELIX    7 AA7 PRO A 1017  TYR A 1021  5                                   5    
HELIX    8 AA8 ALA A 1022  SER A 1029  1                                   8    
HELIX    9 AA9 SER A 1032  THR A 1049  1                                  18    
HELIX   10 AB1 GLU A 1052  LYS A 1055  5                                   4    
HELIX   11 AB2 SER A 1056  GLY A 1066  1                                  11    
HELIX   12 AB3 SER A 1073  ASN A 1084  1                                  12    
HELIX   13 AB4 PRO A 1095  TRP A 1106  1                                  12    
HELIX   14 AB5 ASN A 1109  ARG A 1113  5                                   5    
HELIX   15 AB6 SER A 1115  ALA A 1131  1                                  17    
SHEET    1 AA1 5 LEU A 849  LYS A 857  0                                        
SHEET    2 AA1 5 GLY A 861  TYR A 868 -1  O  MET A 865   N  GLN A 853           
SHEET    3 AA1 5 GLU A 877  LEU A 884 -1  O  GLU A 877   N  TYR A 868           
SHEET    4 AA1 5 LYS A 926  GLU A 930 -1  O  MET A 929   N  ALA A 880           
SHEET    5 AA1 5 TYR A 913  CYS A 917 -1  N  GLY A 915   O  ILE A 928           
SHEET    1 AA2 2 TYR A 972  ILE A 973  0                                        
SHEET    2 AA2 2 LYS A 999  VAL A1000 -1  O  LYS A 999   N  ILE A 973           
SHEET    1 AA3 2 ILE A 982  ASN A 986  0                                        
SHEET    2 AA3 2 ARG A 989  ILE A 992 -1  O  LYS A 991   N  LEU A 983           
SHEET    1 AA4 2 TYR A1008  LYS A1009  0                                        
SHEET    2 AA4 2 LYS A1030  PHE A1031 -1  O  PHE A1031   N  TYR A1008           
CISPEP   1 PRO A 1013    GLY A 1014          0        -1.33                     
SITE     1 AC1 14 GLY A 856  LYS A 857  GLY A 858  ALA A 880                    
SITE     2 AC1 14 GLU A 930  TYR A 931  LEU A 932  ARG A 980                    
SITE     3 AC1 14 ASN A 981  LEU A 983  GLY A 993  ASP A 994                    
SITE     4 AC1 14 HOH A1364  HOH A1397                                          
CRYST1   36.380   45.690   49.010  69.03  72.95  81.60 P 1           1          
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      0.027488 -0.004059 -0.007507        0.00000                         
SCALE2      0.000000  0.022124 -0.007816        0.00000                         
SCALE3      0.000000  0.000000  0.022635        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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