GenomeNet

Database: PDB
Entry: 3RVG
LinkDB: 3RVG
Original site: 3RVG 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       06-MAY-11   3RVG              
TITLE     CRYSTALS STRUCTURE OF JAK2 WITH A 1-AMINO-5H-PYRIDO[4,3-B]INDOL-4-    
TITLE    2 CARBOXAMIDE INHIBITOR                                                
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TYROSINE-PROTEIN KINASE JAK2;                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 835-1132;                                     
COMPND   5 SYNONYM: JANUS KINASE 2, JAK-2;                                      
COMPND   6 EC: 2.7.1.112, 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_TAXID: 7108                                        
KEYWDS    TYROSINE KINASE, JANUS KINASE 2, ENZYME INHIBITORS, TRANSFERASE-      
KEYWDS   2 TRANSFERASE INHIBITOR COMPLEX                                        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.LIM,B.TAOKA,R.D.OTTE,K.SPENCER,C.J.DINSMORE,M.D.ALTMAN,G.CHAN,      
AUTHOR   2 C.ROSENSTEIN,S.SHARMA,H.P.SU,A.A.SZEWCZAK,L.XU,H.YIN,J.ZUGAY-MURPHY, 
AUTHOR   3 C.G.MARSHALL,J.R.YOUNG                                               
REVDAT   2   08-NOV-17 3RVG    1       REMARK                                   
REVDAT   1   21-MAR-12 3RVG    0                                                
JRNL        AUTH   J.LIM,B.TAOKA,R.D.OTTE,K.SPENCER,C.J.DINSMORE,M.D.ALTMAN,    
JRNL        AUTH 2 G.CHAN,C.ROSENSTEIN,S.SHARMA,H.P.SU,A.A.SZEWCZAK,L.XU,H.YIN, 
JRNL        AUTH 3 J.ZUGAY-MURPHY,C.G.MARSHALL,J.R.YOUNG                        
JRNL        TITL   DISCOVERY OF 1-AMINO-5H-PYRIDO[4,3-B]INDOL-4-CARBOXAMIDE     
JRNL        TITL 2 INHIBITORS OF JANUS KINASE 2 (JAK2) FOR THE TREATMENT OF     
JRNL        TITL 3 MYELOPROLIFERATIVE DISORDERS.                                
JRNL        REF    J.MED.CHEM.                   V.  54  7334 2011              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   21942426                                                     
JRNL        DOI    10.1021/JM200909U                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.50 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.6.4_486                                     
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.50                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 31.63                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 11558                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.225                           
REMARK   3   R VALUE            (WORKING SET) : 0.221                           
REMARK   3   FREE R VALUE                     : 0.300                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.240                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 606                             
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 31.6345 -  3.9634    1.00     2814   159  0.2019 0.2725        
REMARK   3     2  3.9634 -  3.1468    1.00     2749   137  0.2118 0.3002        
REMARK   3     3  3.1468 -  2.7493    1.00     2698   159  0.2442 0.3265        
REMARK   3     4  2.7493 -  2.4980    0.99     2689   151  0.2918 0.3709        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.00                                          
REMARK   3   SHRINKAGE RADIUS   : 0.72                                          
REMARK   3   K_SOL              : 0.31                                          
REMARK   3   B_SOL              : 30.59                                         
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.450            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 31.790           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 43.14                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 43.78                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.11120                                              
REMARK   3    B22 (A**2) : 0.11120                                              
REMARK   3    B33 (A**2) : -0.22240                                             
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  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.008           2447                                  
REMARK   3   ANGLE     :  1.231           3301                                  
REMARK   3   CHIRALITY :  0.075            343                                  
REMARK   3   PLANARITY :  0.005            418                                  
REMARK   3   DIHEDRAL  : 18.150            926                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 3RVG COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 02-JUN-11.                  
REMARK 100 THE DEPOSITION ID IS D_1000065425.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 26-MAR-07                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 17-BM                              
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                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MAR CCD 165 MM                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK, HKL-2000                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 11558                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.500                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : NULL                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
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: FOURIER SYNTHESIS            
REMARK 200 SOFTWARE USED: REFMAC                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 46.37                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.29                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M HEPES PH 7.5, 100MM AMMONIUM       
REMARK 280  SULFATE, 33.5% PEG 3350, VAPOR DIFFUSION, SITTING DROP,             
REMARK 280  TEMPERATURE 293K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 65                             
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+2/3                                            
REMARK 290       3555   -X+Y,-X,Z+1/3                                           
REMARK 290       4555   -X,-Y,Z+1/2                                             
REMARK 290       5555   Y,-X+Y,Z+1/6                                            
REMARK 290       6555   X-Y,X,Z+5/6                                             
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       24.48933            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       12.24467            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       18.36700            
REMARK 290   SMTRY1   5  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   5 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000        6.12233            
REMARK 290   SMTRY1   6  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       30.61167            
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   834                                                      
REMARK 465     ALA A   835                                                      
REMARK 465     PHE A   836                                                      
REMARK 465     GLU A   837                                                      
REMARK 465     ASP A   838                                                      
REMARK 465     ARG A   839                                                      
REMARK 465     ASP A   840                                                      
REMARK 465     LYS A  1011                                                      
REMARK 465     GLU A  1012                                                      
REMARK 465     PRO A  1013                                                      
REMARK 465     GLY A  1014                                                      
REMARK 465     GLU A  1015                                                      
REMARK 465     LEU A  1133                                                      
REMARK 465     VAL A  1134                                                      
REMARK 465     PRO A  1135                                                      
REMARK 465     ARG A  1136                                                      
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     ASN A 859    CG   OD1  ND2                                       
REMARK 470     LYS A1069    CG   CD   CE   NZ                                   
REMARK 470     GLN A1070    CB   CG   CD   OE1  NE2                             
REMARK 470     GLN A1072    CG   CD   OE1  NE2                                  
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    LEU A 852      -61.15   -129.43                                   
REMARK 500    ASN A 859      -70.33    -42.38                                   
REMARK 500    LEU A 925      121.50     47.73                                   
REMARK 500    ARG A 975       -7.61     76.84                                   
REMARK 500    ASP A 976       29.18   -141.54                                   
REMARK 500    PHE A 995       33.28   -143.43                                   
REMARK 500    LYS A1005      150.86    -47.40                                   
REMARK 500    ASP A1068      -18.16   -164.10                                   
REMARK 500    GLN A1070     -135.28    -77.53                                   
REMARK 500    ALA A1131      -30.72   -136.89                                   
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 17P A 2000                
DBREF  3RVG A  835  1132  UNP    O60674   JAK2_HUMAN     835   1132             
SEQADV 3RVG MET A  834  UNP  O60674              EXPRESSION TAG                 
SEQADV 3RVG LEU A 1133  UNP  O60674              EXPRESSION TAG                 
SEQADV 3RVG VAL A 1134  UNP  O60674              EXPRESSION TAG                 
SEQADV 3RVG PRO A 1135  UNP  O60674              EXPRESSION TAG                 
SEQADV 3RVG ARG A 1136  UNP  O60674              EXPRESSION TAG                 
SEQRES   1 A  303  MET ALA PHE GLU ASP ARG ASP PRO THR GLN PHE GLU GLU          
SEQRES   2 A  303  ARG HIS LEU LYS PHE LEU GLN GLN LEU GLY LYS GLY ASN          
SEQRES   3 A  303  PHE GLY SER VAL GLU MET CYS ARG TYR ASP PRO LEU GLN          
SEQRES   4 A  303  ASP ASN THR GLY GLU VAL VAL ALA VAL LYS LYS LEU GLN          
SEQRES   5 A  303  HIS SER THR GLU GLU HIS LEU ARG ASP PHE GLU ARG GLU          
SEQRES   6 A  303  ILE GLU ILE LEU LYS SER LEU GLN HIS ASP ASN ILE VAL          
SEQRES   7 A  303  LYS TYR LYS GLY VAL CYS TYR SER ALA GLY ARG ARG ASN          
SEQRES   8 A  303  LEU LYS LEU ILE MET GLU TYR LEU PRO TYR GLY SER LEU          
SEQRES   9 A  303  ARG ASP TYR LEU GLN LYS HIS LYS GLU ARG ILE ASP HIS          
SEQRES  10 A  303  ILE LYS LEU LEU GLN TYR THR SER GLN ILE CYS LYS GLY          
SEQRES  11 A  303  MET GLU TYR LEU GLY THR LYS ARG TYR ILE HIS ARG ASP          
SEQRES  12 A  303  LEU ALA THR ARG ASN ILE LEU VAL GLU ASN GLU ASN ARG          
SEQRES  13 A  303  VAL LYS ILE GLY ASP PHE GLY LEU THR LYS VAL LEU PRO          
SEQRES  14 A  303  GLN ASP LYS GLU PTR PTR LYS VAL LYS GLU PRO GLY GLU          
SEQRES  15 A  303  SER PRO ILE PHE TRP TYR ALA PRO GLU SER LEU THR GLU          
SEQRES  16 A  303  SER LYS PHE SER VAL ALA SER ASP VAL TRP SER PHE GLY          
SEQRES  17 A  303  VAL VAL LEU TYR GLU LEU PHE THR TYR ILE GLU LYS SER          
SEQRES  18 A  303  LYS SER PRO PRO ALA GLU PHE MET ARG MET ILE GLY ASN          
SEQRES  19 A  303  ASP LYS GLN GLY GLN MET ILE VAL PHE HIS LEU ILE GLU          
SEQRES  20 A  303  LEU LEU LYS ASN ASN GLY ARG LEU PRO ARG PRO ASP GLY          
SEQRES  21 A  303  CYS PRO ASP GLU ILE TYR MET ILE MET THR GLU CYS TRP          
SEQRES  22 A  303  ASN ASN ASN VAL ASN GLN ARG PRO SER PHE ARG ASP LEU          
SEQRES  23 A  303  ALA LEU ARG VAL ASP GLN ILE ARG ASP ASN MET ALA GLY          
SEQRES  24 A  303  LEU VAL PRO ARG                                              
MODRES 3RVG PTR A 1007  TYR  O-PHOSPHOTYROSINE                                  
MODRES 3RVG PTR A 1008  TYR  O-PHOSPHOTYROSINE                                  
HET    PTR  A1007      16                                                       
HET    PTR  A1008      16                                                       
HET    17P  A2000      29                                                       
HETNAM     PTR O-PHOSPHOTYROSINE                                                
HETNAM     17P 1-(CYCLOHEXYLAMINO)-7-(1-METHYL-1H-PYRAZOL-4-YL)-5H-             
HETNAM   2 17P  PYRIDO[4,3-B]INDOLE-4-CARBOXAMIDE                               
HETSYN     PTR PHOSPHONOTYROSINE                                                
FORMUL   1  PTR    2(C9 H12 N O6 P)                                             
FORMUL   2  17P    C22 H24 N6 O                                                 
FORMUL   3  HOH   *7(H2 O)                                                      
HELIX    1   1 GLU A  845  ARG A  847  5                                   3    
HELIX    2   2 THR A  888  SER A  904  1                                  17    
HELIX    3   3 SER A  919  ARG A  923  5                                   5    
HELIX    4   4 SER A  936  HIS A  944  1                                   9    
HELIX    5   5 LYS A  945  ILE A  948  5                                   4    
HELIX    6   6 ASP A  949  LYS A  970  1                                  22    
HELIX    7   7 PRO A 1017  TYR A 1021  5                                   5    
HELIX    8   8 ALA A 1022  SER A 1029  1                                   8    
HELIX    9   9 SER A 1032  THR A 1049  1                                  18    
HELIX   10  10 SER A 1056  GLY A 1066  1                                  11    
HELIX   11  11 GLN A 1072  ASN A 1084  1                                  13    
HELIX   12  12 PRO A 1095  TRP A 1106  1                                  12    
HELIX   13  13 ASN A 1109  ARG A 1113  5                                   5    
HELIX   14  14 SER A 1115  MET A 1130  1                                  16    
SHEET    1   A 5 LEU A 849  LYS A 857  0                                        
SHEET    2   A 5 GLY A 861  TYR A 868 -1  O  VAL A 863   N  LEU A 855           
SHEET    3   A 5 GLU A 877  LEU A 884 -1  O  VAL A 879   N  CYS A 866           
SHEET    4   A 5 LYS A 926  GLU A 930 -1  O  LEU A 927   N  LYS A 882           
SHEET    5   A 5 TYR A 913  CYS A 917 -1  N  LYS A 914   O  ILE A 928           
SHEET    1   B 2 TYR A 972  ILE A 973  0                                        
SHEET    2   B 2 LYS A 999  VAL A1000 -1  O  LYS A 999   N  ILE A 973           
SHEET    1   C 2 ILE A 982  ASN A 986  0                                        
SHEET    2   C 2 ARG A 989  ILE A 992 -1  O  LYS A 991   N  LEU A 983           
SHEET    1   D 2 PTR A1008  LYS A1009  0                                        
SHEET    2   D 2 LYS A1030  PHE A1031 -1  O  PHE A1031   N  PTR A1008           
LINK         C   GLU A1006                 N   PTR A1007     1555   1555  1.33  
LINK         C   PTR A1007                 N   PTR A1008     1555   1555  1.33  
LINK         C   PTR A1008                 N   LYS A1009     1555   1555  1.33  
SITE     1 AC1 10 LEU A 855  ALA A 880  GLU A 930  TYR A 931                    
SITE     2 AC1 10 LEU A 932  PRO A 933  GLY A 935  LEU A 983                    
SITE     3 AC1 10 ILE A1065  HIS A1077                                          
CRYST1  124.433  124.433   36.734  90.00  90.00 120.00 P 65          6          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.008036  0.004640  0.000000        0.00000                         
SCALE2      0.000000  0.009280  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.027223        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system