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Database: PDB
Entry: 5VO6
LinkDB: 5VO6
Original site: 5VO6 
HEADER    TRANSFERASE/INHIBITOR                   02-MAY-17   5VO6              
TITLE     CRYSTAL STRUCTURE OF JAK3 KINASE DOMAIN IN COMPLEX WITH A             
TITLE    2 PYRROLOPYRIDAZINE INHIBITOR                                          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TYROSINE-PROTEIN KINASE JAK3;                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: KINASE DOMAIN (UNP RESIDUES 810-1100);                     
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_COMMON: FALL ARMYWORM;                             
SOURCE   8 EXPRESSION_SYSTEM_TAXID: 7108;                                       
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: BACULOVIRUS TRANSFER VECTOR           
KEYWDS    TRANSFERASE, TRANSFERASE-INHIBITOR COMPLEX                            
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.S.SACK                                                              
REVDAT   3   21-JUN-17 5VO6    1       JRNL                                     
REVDAT   2   07-JUN-17 5VO6    1       JRNL                                     
REVDAT   1   31-MAY-17 5VO6    0                                                
JRNL        AUTH   J.HYNES,H.WU,J.KEMPSON,J.J.DUAN,Z.LU,B.JIANG,S.STACHURA,     
JRNL        AUTH 2 J.S.TOKARSKI,J.S.SACK,J.A.KHAN,J.S.LIPPY,R.F.ZHANG,S.PITT,   
JRNL        AUTH 3 G.SHEN,K.GILLOOLY,K.MCINTYRE,P.H.CARTER,J.C.BARRISH,         
JRNL        AUTH 4 S.G.NADLER,L.M.SALTER-CID,A.FURA,G.L.SCHIEVEN,W.J.PITTS,     
JRNL        AUTH 5 S.T.WROBLESKI                                                
JRNL        TITL   DISCOVERY OF POTENT AND EFFICACIOUS PYRROLOPYRIDAZINES AS    
JRNL        TITL 2 DUAL JAK1/3 INHIBITORS.                                      
JRNL        REF    BIOORG. MED. CHEM. LETT.      V.  27  3101 2017              
JRNL        REFN                   ESSN 1464-3405                               
JRNL        PMID   28539220                                                     
JRNL        DOI    10.1016/J.BMCL.2017.05.043                                   
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.65 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.11.7                                        
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) : 2.65                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 43.48                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 9417                           
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)  : 0.215                          
REMARK   3   R VALUE            (WORKING SET)  : 0.209                          
REMARK   3   FREE R VALUE                      : 0.284                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 8.120                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 765                            
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               : 5                        
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 2.65                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.96                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 99.05                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2608                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2120                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2398                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2065                   
REMARK   3   BIN FREE R VALUE                        : 0.2734                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 8.05                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 210                      
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            : 2121                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 28                                      
REMARK   3   SOLVENT ATOMS            : 17                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 60.32                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 45.47                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -6.15320                                             
REMARK   3    B22 (A**2) : 1.81600                                              
REMARK   3    B33 (A**2) : 4.33720                                              
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) : 0.350               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 1.105               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.359               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.938               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.360               
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      : 0.918                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.851                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2203   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 2991   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 743    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 44     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 343    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2203   ; 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   : 269    ; 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   : 2497   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.10                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 2.89                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 19.74                    
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 5VO6 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-MAY-17.                  
REMARK 100 THE DEPOSITION ID IS D_1000227751.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 09-MAY-10                          
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               : CLSI                               
REMARK 200  BEAMLINE                       : 08ID-1                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.98                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : RAYONIX MX-300                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS                            
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 9467                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.650                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 86.960                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 5.900                              
REMARK 200  R MERGE                    (I) : 0.14500                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 9.2000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.65                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.79                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 6.10                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.81300                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.200                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
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   (%): 47.05                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.32                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: NULL, VAPOR DIFFUSION, TEMPERATURE       
REMARK 280  300K                                                                
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       23.67500            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       43.48000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       37.52000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       43.48000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       23.67500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       37.52000            
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 TOTAL BURIED SURFACE AREA: 0 ANGSTROM**2                             
REMARK 350 SURFACE AREA OF THE COMPLEX: 12730 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     GLY A   808                                                      
REMARK 465     PRO A   809                                                      
REMARK 465     ALA A   810                                                      
REMARK 465     SER A   811                                                      
REMARK 465     GLN A   812                                                      
REMARK 465     ASP A   813                                                      
REMARK 465     PRO A   814                                                      
REMARK 465     LYS A   830                                                      
REMARK 465     GLY A   831                                                      
REMARK 465     ASN A   832                                                      
REMARK 465     PHE A   833                                                      
REMARK 465     ARG A   984                                                      
REMARK 465     GLU A   985                                                      
REMARK 465     PRO A   986                                                      
REMARK 465     GLY A   987                                                      
REMARK 465     GLN A   988                                                      
REMARK 465     SER A   989                                                      
REMARK 465     SER A  1040                                                      
REMARK 465     GLU A  1041                                                      
REMARK 465     ARG A  1042                                                      
REMARK 465     ASP A  1043                                                      
REMARK 465     SER A  1100                                                      
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    CG1  CG2  CD1                                       
REMARK 470     ASP A 863    CG   OD1  OD2                                       
REMARK 470     GLN A 864    CG   CD   OE1  NE2                                  
REMARK 470     GLN A 865    CG   CD   OE1  NE2                                  
REMARK 470     ARG A 866    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     GLN A 869    CG   CD   OE1  NE2                                  
REMARK 470     ARG A 895    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     GLN A 896    CG   CD   OE1  NE2                                  
REMARK 470     LEU A 898    CG   CD1  CD2                                       
REMARK 470     LYS A 935    CG   CD   CE   NZ                                   
REMARK 470     LYS A1026    CG   CD   CE   NZ                                   
REMARK 470     ARG A1049    CG   CD   NE   CZ   NH1  NH2                        
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    ILE A 825      -53.72   -120.63                                   
REMARK 500    ASP A 842       73.22   -114.73                                   
REMARK 500    ARG A 948      -16.95     76.72                                   
REMARK 500    ASP A 967       89.09     61.05                                   
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 9J4 A 4000                
DBREF  5VO6 A  812  1100  UNP    P52333   JAK3_HUMAN     812   1100             
SEQADV 5VO6 GLY A  808  UNP  P52333              EXPRESSION TAG                 
SEQADV 5VO6 PRO A  809  UNP  P52333              EXPRESSION TAG                 
SEQADV 5VO6 ALA A  810  UNP  P52333              EXPRESSION TAG                 
SEQADV 5VO6 SER A  811  UNP  P52333              EXPRESSION TAG                 
SEQADV 5VO6 SER A 1040  UNP  P52333    CYS  1040 ENGINEERED MUTATION            
SEQADV 5VO6 SER A 1048  UNP  P52333    CYS  1048 ENGINEERED MUTATION            
SEQRES   1 A  293  GLY PRO ALA SER GLN ASP PRO THR ILE PHE GLU GLU ARG          
SEQRES   2 A  293  HIS LEU LYS TYR ILE SER GLN LEU GLY LYS GLY ASN PHE          
SEQRES   3 A  293  GLY SER VAL GLU LEU CYS ARG TYR ASP PRO LEU GLY ASP          
SEQRES   4 A  293  ASN THR GLY ALA LEU VAL ALA VAL LYS GLN LEU GLN HIS          
SEQRES   5 A  293  SER GLY PRO ASP GLN GLN ARG ASP PHE GLN ARG GLU ILE          
SEQRES   6 A  293  GLN ILE LEU LYS ALA LEU HIS SER ASP PHE ILE VAL LYS          
SEQRES   7 A  293  TYR ARG GLY VAL SER TYR GLY PRO GLY ARG GLN SER LEU          
SEQRES   8 A  293  ARG LEU VAL MET GLU TYR LEU PRO SER GLY CYS LEU ARG          
SEQRES   9 A  293  ASP PHE LEU GLN ARG HIS ARG ALA ARG LEU ASP ALA SER          
SEQRES  10 A  293  ARG LEU LEU LEU TYR SER SER GLN ILE CYS LYS GLY MET          
SEQRES  11 A  293  GLU TYR LEU GLY SER ARG ARG CYS VAL HIS ARG ASP LEU          
SEQRES  12 A  293  ALA ALA ARG ASN ILE LEU VAL GLU SER GLU ALA HIS VAL          
SEQRES  13 A  293  LYS ILE ALA ASP PHE GLY LEU ALA LYS LEU LEU PRO LEU          
SEQRES  14 A  293  ASP LYS ASP TYR TYR VAL VAL ARG GLU PRO GLY GLN SER          
SEQRES  15 A  293  PRO ILE PHE TRP TYR ALA PRO GLU SER LEU SER ASP ASN          
SEQRES  16 A  293  ILE PHE SER ARG GLN SER ASP VAL TRP SER PHE GLY VAL          
SEQRES  17 A  293  VAL LEU TYR GLU LEU PHE THR TYR CYS ASP LYS SER CYS          
SEQRES  18 A  293  SER PRO SER ALA GLU PHE LEU ARG MET MET GLY SER GLU          
SEQRES  19 A  293  ARG ASP VAL PRO ALA LEU SER ARG LEU LEU GLU LEU LEU          
SEQRES  20 A  293  GLU GLU GLY GLN ARG LEU PRO ALA PRO PRO ALA CYS PRO          
SEQRES  21 A  293  ALA GLU VAL HIS GLU LEU MET LYS LEU CYS TRP ALA PRO          
SEQRES  22 A  293  SER PRO GLN ASP ARG PRO SER PHE SER ALA LEU GLY PRO          
SEQRES  23 A  293  GLN LEU ASP MET LEU TRP SER                                  
HET    9J4  A4000      28                                                       
HETNAM     9J4 4-{[(1R,3S)-3-AMINO-2,2,3-TRIMETHYLCYCLOPENTYL]AMINO}-           
HETNAM   2 9J4  6-PHENYLPYRROLO[1,2-B]PYRIDAZINE-3-CARBOXAMIDE                  
FORMUL   2  9J4    C22 H27 N5 O                                                 
FORMUL   3  HOH   *17(H2 O)                                                     
HELIX    1 AA1 GLY A  861  ALA A  877  1                                  17    
HELIX    2 AA2 GLY A  894  LEU A  898  5                                   5    
HELIX    3 AA3 CYS A  909  HIS A  917  1                                   9    
HELIX    4 AA4 ARG A  918  LEU A  921  5                                   4    
HELIX    5 AA5 ASP A  922  ARG A  943  1                                  22    
HELIX    6 AA6 ALA A  951  ARG A  953  5                                   3    
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  GLY A 1039  1                                  11    
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 1087  LEU A 1098  1                                  12    
SHEET    1 AA1 6 ILE A 816  GLU A 818  0                                        
SHEET    2 AA1 6 TYR A 886  TYR A 891  1  O  TYR A 891   N  PHE A 817           
SHEET    3 AA1 6 LEU A 900  GLU A 903 -1  O  VAL A 901   N  GLY A 888           
SHEET    4 AA1 6 LEU A 851  GLN A 856 -1  N  ALA A 853   O  MET A 902           
SHEET    5 AA1 6 SER A 835  TYR A 841 -1  N  GLU A 837   O  VAL A 854           
SHEET    6 AA1 6 LEU A 822  GLY A 829 -1  N  SER A 826   O  LEU A 838           
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 14 ALA A 853  GLN A 858  HIS A 859  VAL A 884                    
SITE     2 AC1 14 MET A 902  GLU A 903  TYR A 904  LEU A 905                    
SITE     3 AC1 14 PRO A 906  GLY A 908  ARG A 953  ASN A 954                    
SITE     4 AC1 14 LEU A 956  HOH A4114                                          
CRYST1   47.350   75.040   86.960  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      0.021119  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013326  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.011500        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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