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Database: PDB
Entry: 5UT0
LinkDB: 5UT0
Original site: 5UT0 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       14-FEB-17   5UT0              
TITLE     JAK2 JH2 IN COMPLEX WITH AT9283                                       
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TYROSINE-PROTEIN KINASE JAK2;                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: JANUS KINASE 2,JAK-2;                                       
COMPND   5 EC: 2.7.10.2;                                                        
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 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: JAK2;                                                          
SOURCE   6 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA;                            
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 7108                                        
KEYWDS    PSEUDOKINASE DOMAIN, TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    D.E.PULEO,J.SCHLESSINGER                                              
REVDAT   4   27-SEP-17 5UT0    1       REMARK                                   
REVDAT   3   13-SEP-17 5UT0    1       REMARK                                   
REVDAT   2   05-JUL-17 5UT0    1       JRNL                                     
REVDAT   1   07-JUN-17 5UT0    0                                                
JRNL        AUTH   D.E.PULEO,K.KUCERA,H.M.HAMMAREN,D.UNGUREANU,A.S.NEWTON,      
JRNL        AUTH 2 O.SILVENNOINEN,W.L.JORGENSEN,J.SCHLESSINGER                  
JRNL        TITL   IDENTIFICATION AND CHARACTERIZATION OF JAK2 PSEUDOKINASE     
JRNL        TITL 2 DOMAIN SMALL MOLECULE BINDERS.                               
JRNL        REF    ACS MED CHEM LETT             V.   8   618 2017              
JRNL        REFN                   ISSN 1948-5875                               
JRNL        PMID   28626521                                                     
JRNL        DOI    10.1021/ACSMEDCHEMLETT.7B00153                               
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.10 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.11.1_2575                                   
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.10                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 41.49                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.350                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 16704                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.171                           
REMARK   3   R VALUE            (WORKING SET) : 0.168                           
REMARK   3   FREE R VALUE                     : 0.226                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.050                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 843                             
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 41.4943 -  3.8183    1.00     2702   150  0.1490 0.1699        
REMARK   3     2  3.8183 -  3.0309    1.00     2650   141  0.1511 0.2546        
REMARK   3     3  3.0309 -  2.6479    1.00     2654   149  0.1834 0.2322        
REMARK   3     4  2.6479 -  2.4058    1.00     2623   142  0.1846 0.2412        
REMARK   3     5  2.4058 -  2.2334    1.00     2646   136  0.1891 0.2703        
REMARK   3     6  2.2334 -  2.1017    0.98     2586   125  0.1904 0.2677        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.200            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 21.370           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.003           2201                                  
REMARK   3   ANGLE     :  0.604           2995                                  
REMARK   3   CHIRALITY :  0.044            334                                  
REMARK   3   PLANARITY :  0.004            389                                  
REMARK   3   DIHEDRAL  : 15.098           1303                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 5                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 537 THROUGH 556 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  -2.8116  22.1510  27.4939              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1995 T22:   0.1610                                     
REMARK   3      T33:   0.1073 T12:  -0.0056                                     
REMARK   3      T13:  -0.0122 T23:  -0.0635                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.7444 L22:   3.3886                                     
REMARK   3      L33:   2.8877 L12:  -1.2392                                     
REMARK   3      L13:  -0.4520 L23:  -0.2934                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0529 S12:  -0.0418 S13:   0.3509                       
REMARK   3      S21:   0.3561 S22:   0.0935 S23:  -0.2410                       
REMARK   3      S31:  -0.2191 S32:   0.2686 S33:  -0.1191                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 557 THROUGH 603 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  -0.3609  21.5610  23.2335              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1524 T22:   0.1194                                     
REMARK   3      T33:   0.0944 T12:  -0.0383                                     
REMARK   3      T13:  -0.0459 T23:  -0.0678                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.6345 L22:   5.0995                                     
REMARK   3      L33:   1.7206 L12:  -1.1960                                     
REMARK   3      L13:  -0.5869 L23:  -1.5534                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1310 S12:  -0.1134 S13:   0.0994                       
REMARK   3      S21:   0.3073 S22:   0.1468 S23:  -0.0597                       
REMARK   3      S31:  -0.1975 S32:   0.1424 S33:  -0.0097                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 604 THROUGH 697 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  -6.8442  12.6395  11.2508              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0843 T22:   0.0869                                     
REMARK   3      T33:   0.1085 T12:   0.0272                                     
REMARK   3      T13:   0.0045 T23:   0.0120                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.7426 L22:   2.3905                                     
REMARK   3      L33:   2.0693 L12:  -0.0725                                     
REMARK   3      L13:  -0.3202 L23:   0.6136                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0099 S12:   0.0252 S13:   0.0590                       
REMARK   3      S21:  -0.0218 S22:  -0.0571 S23:   0.2146                       
REMARK   3      S31:  -0.0860 S32:  -0.2450 S33:   0.0266                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 698 THROUGH 748 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):   3.6811  -0.6870  15.5506              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0863 T22:   0.0918                                     
REMARK   3      T33:   0.0834 T12:   0.0135                                     
REMARK   3      T13:  -0.0007 T23:   0.0094                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.4929 L22:   2.7923                                     
REMARK   3      L33:   2.6820 L12:  -0.3597                                     
REMARK   3      L13:   1.0675 L23:   0.2171                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0821 S12:  -0.1027 S13:  -0.0783                       
REMARK   3      S21:   0.2073 S22:  -0.0110 S23:  -0.1696                       
REMARK   3      S31:   0.2327 S32:   0.1819 S33:  -0.0405                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 749 THROUGH 808 )                 
REMARK   3    ORIGIN FOR THE GROUP (A):  -1.8950  -7.1150   8.1371              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1467 T22:   0.0340                                     
REMARK   3      T33:   0.1012 T12:   0.0101                                     
REMARK   3      T13:   0.0273 T23:  -0.0317                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.0025 L22:   2.9507                                     
REMARK   3      L33:   3.6496 L12:  -0.1035                                     
REMARK   3      L13:  -0.7862 L23:  -0.8683                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0152 S12:   0.0763 S13:  -0.1612                       
REMARK   3      S21:   0.0142 S22:  -0.0913 S23:   0.1685                       
REMARK   3      S31:   0.0719 S32:   0.1173 S33:   0.0368                       
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 5UT0 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-FEB-17.                  
REMARK 100 THE DEPOSITION ID IS D_1000226414.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 14-MAR-15                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.5-8.5                            
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU MICROMAX-007 HF             
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.54                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS 200K               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 16717                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.100                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 41.486                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 3.600                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.11000                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 8.9000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.10                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.18                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.7                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.40                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.32300                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.900                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: 4FVP                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 43.67                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.18                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1M TRIS PH 8.0 0.2M SODIUM ACETATE     
REMARK 280  12-20% PEG 4,000, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277K   
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,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        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000       28.84050            
REMARK 290   SMTRY3   2  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 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     VAL A   536                                                      
REMARK 465     PHE A   809                                                      
REMARK 465     THR A   810                                                      
REMARK 465     PRO A   811                                                      
REMARK 465     ASP A   812                                                      
REMARK 465     LEU A   813                                                      
REMARK 465     VAL A   814                                                      
REMARK 465     PRO A   815                                                      
REMARK 465     ARG A   816                                                      
REMARK 465     GLY A   817                                                      
REMARK 465     SER A   818                                                      
REMARK 465     HIS A   819                                                      
REMARK 465     HIS A   820                                                      
REMARK 465     HIS A   821                                                      
REMARK 465     HIS A   822                                                      
REMARK 465     HIS A   823                                                      
REMARK 465     HIS A   824                                                      
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 A 539    CG   CD   CE   NZ                                   
REMARK 470     LYS A 558    CG   CD   CE   NZ                                   
REMARK 470     ARG A 565    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     GLN A 572    CG   CD   OE1  NE2                                  
REMARK 470     LYS A 585    CG   CD   CE   NZ                                   
REMARK 470     GLU A 592    CG   CD   OE1  OE2                                  
REMARK 470     MET A 600    CG   SD   CE                                        
REMARK 470     LYS A 603    CG   CD   CE   NZ                                   
REMARK 470     LYS A 639    CG   CD   CE   NZ                                   
REMARK 470     LYS A 640    CG   CD   CE   NZ                                   
REMARK 470     ASN A 643    CG   OD1  ND2                                       
REMARK 470     LYS A 677    CG   CD   CE   NZ                                   
REMARK 470     ARG A 687    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS A 688    CG   CD   CE   NZ                                   
REMARK 470     LYS A 709    CG   CD   CE   NZ                                   
REMARK 470     LYS A 728    CG   CD   CE   NZ                                   
REMARK 470     GLN A 760    CG   CD   OE1  NE2                                  
REMARK 470     ARG A 769    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS A 776    CG   CD   CE   NZ                                   
REMARK 470     ARG A 803    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LEU A 808    CG   CD1  CD2                                       
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    HOH A  1140     O    HOH A  1194              2.09            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    ASN A 548     -140.50   -116.77                                   
REMARK 500    TYR A 570       16.90     59.62                                   
REMARK 500    ASN A 673       62.30   -152.95                                   
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 GOL A 901                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL A 902                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 35R A 903                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue ACT A 904                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue DMS A 905                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 5USY   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5USZ   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5UT1   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5UT2   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5UT3   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5UT4   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5UT5   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 5UT6   RELATED DB: PDB                                   
DBREF  5UT0 A  536   812  UNP    O60674   JAK2_HUMAN     536    812             
SEQADV 5UT0 ALA A  659  UNP  O60674    TRP   659 ENGINEERED MUTATION            
SEQADV 5UT0 ALA A  777  UNP  O60674    TRP   777 ENGINEERED MUTATION            
SEQADV 5UT0 HIS A  794  UNP  O60674    PHE   794 ENGINEERED MUTATION            
SEQADV 5UT0 LEU A  813  UNP  O60674              EXPRESSION TAG                 
SEQADV 5UT0 VAL A  814  UNP  O60674              EXPRESSION TAG                 
SEQADV 5UT0 PRO A  815  UNP  O60674              EXPRESSION TAG                 
SEQADV 5UT0 ARG A  816  UNP  O60674              EXPRESSION TAG                 
SEQADV 5UT0 GLY A  817  UNP  O60674              EXPRESSION TAG                 
SEQADV 5UT0 SER A  818  UNP  O60674              EXPRESSION TAG                 
SEQADV 5UT0 HIS A  819  UNP  O60674              EXPRESSION TAG                 
SEQADV 5UT0 HIS A  820  UNP  O60674              EXPRESSION TAG                 
SEQADV 5UT0 HIS A  821  UNP  O60674              EXPRESSION TAG                 
SEQADV 5UT0 HIS A  822  UNP  O60674              EXPRESSION TAG                 
SEQADV 5UT0 HIS A  823  UNP  O60674              EXPRESSION TAG                 
SEQADV 5UT0 HIS A  824  UNP  O60674              EXPRESSION TAG                 
SEQRES   1 A  289  VAL PHE HIS LYS ILE ARG ASN GLU ASP LEU ILE PHE ASN          
SEQRES   2 A  289  GLU SER LEU GLY GLN GLY THR PHE THR LYS ILE PHE LYS          
SEQRES   3 A  289  GLY VAL ARG ARG GLU VAL GLY ASP TYR GLY GLN LEU HIS          
SEQRES   4 A  289  GLU THR GLU VAL LEU LEU LYS VAL LEU ASP LYS ALA HIS          
SEQRES   5 A  289  ARG ASN TYR SER GLU SER PHE PHE GLU ALA ALA SER MET          
SEQRES   6 A  289  MET SER LYS LEU SER HIS LYS HIS LEU VAL LEU ASN TYR          
SEQRES   7 A  289  GLY VAL CYS VAL CYS GLY ASP GLU ASN ILE LEU VAL GLN          
SEQRES   8 A  289  GLU PHE VAL LYS PHE GLY SER LEU ASP THR TYR LEU LYS          
SEQRES   9 A  289  LYS ASN LYS ASN CYS ILE ASN ILE LEU TRP LYS LEU GLU          
SEQRES  10 A  289  VAL ALA LYS GLN LEU ALA ALA ALA MET HIS PHE LEU GLU          
SEQRES  11 A  289  GLU ASN THR LEU ILE HIS GLY ASN VAL CYS ALA LYS ASN          
SEQRES  12 A  289  ILE LEU LEU ILE ARG GLU GLU ASP ARG LYS THR GLY ASN          
SEQRES  13 A  289  PRO PRO PHE ILE LYS LEU SER ASP PRO GLY ILE SER ILE          
SEQRES  14 A  289  THR VAL LEU PRO LYS ASP ILE LEU GLN GLU ARG ILE PRO          
SEQRES  15 A  289  TRP VAL PRO PRO GLU CYS ILE GLU ASN PRO LYS ASN LEU          
SEQRES  16 A  289  ASN LEU ALA THR ASP LYS TRP SER PHE GLY THR THR LEU          
SEQRES  17 A  289  TRP GLU ILE CYS SER GLY GLY ASP LYS PRO LEU SER ALA          
SEQRES  18 A  289  LEU ASP SER GLN ARG LYS LEU GLN PHE TYR GLU ASP ARG          
SEQRES  19 A  289  HIS GLN LEU PRO ALA PRO LYS ALA ALA GLU LEU ALA ASN          
SEQRES  20 A  289  LEU ILE ASN ASN CYS MET ASP TYR GLU PRO ASP HIS ARG          
SEQRES  21 A  289  PRO SER PHE ARG ALA ILE ILE ARG ASP LEU ASN SER LEU          
SEQRES  22 A  289  PHE THR PRO ASP LEU VAL PRO ARG GLY SER HIS HIS HIS          
SEQRES  23 A  289  HIS HIS HIS                                                  
HET    GOL  A 901       6                                                       
HET    GOL  A 902       6                                                       
HET    35R  A 903      28                                                       
HET    ACT  A 904       4                                                       
HET    DMS  A 905       4                                                       
HETNAM     GOL GLYCEROL                                                         
HETNAM     35R 1-CYCLOPROPYL-3-{3-[5-(MORPHOLIN-4-YLMETHYL)-1H-                 
HETNAM   2 35R  BENZIMIDAZOL-2-YL]-1H-PYRAZOL-4-YL}UREA                         
HETNAM     ACT ACETATE ION                                                      
HETNAM     DMS DIMETHYL SULFOXIDE                                               
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   2  GOL    2(C3 H8 O3)                                                  
FORMUL   4  35R    C19 H23 N7 O2                                                
FORMUL   5  ACT    C2 H3 O2 1-                                                  
FORMUL   6  DMS    C2 H6 O S                                                    
FORMUL   7  HOH   *246(H2 O)                                                    
HELIX    1 AA1 ARG A  541  GLU A  543  5                                   3    
HELIX    2 AA2 ASP A  569  GLY A  571  5                                   3    
HELIX    3 AA3 LYS A  585  ASN A  589  5                                   5    
HELIX    4 AA4 TYR A  590  LEU A  604  1                                  15    
HELIX    5 AA5 SER A  633  LYS A  642  1                                  10    
HELIX    6 AA6 ASN A  643  ILE A  645  5                                   3    
HELIX    7 AA7 ASN A  646  ASN A  667  1                                  22    
HELIX    8 AA8 CYS A  675  LYS A  677  5                                   3    
HELIX    9 AA9 ASP A  686  GLY A  690  5                                   5    
HELIX   10 AB1 PRO A  708  ARG A  715  1                                   8    
HELIX   11 AB2 PRO A  720  ASN A  726  1                                   7    
HELIX   12 AB3 PRO A  727  LEU A  730  5                                   4    
HELIX   13 AB4 ASN A  731  SER A  748  1                                  18    
HELIX   14 AB5 ASP A  758  ASP A  768  1                                  11    
HELIX   15 AB6 LEU A  780  MET A  788  1                                   9    
HELIX   16 AB7 GLU A  791  ARG A  795  5                                   5    
HELIX   17 AB8 SER A  797  LEU A  808  1                                  12    
SHEET    1 AA1 5 LEU A 545  GLY A 554  0                                        
SHEET    2 AA1 5 THR A 557  VAL A 567 -1  O  LYS A 561   N  ASN A 548           
SHEET    3 AA1 5 LEU A 573  LEU A 583 -1  O  VAL A 582   N  LYS A 558           
SHEET    4 AA1 5 ILE A 623  GLU A 627 -1  O  GLN A 626   N  LEU A 579           
SHEET    5 AA1 5 ASN A 612  CYS A 616 -1  N  GLY A 614   O  VAL A 625           
SHEET    1 AA2 2 ILE A 679  ARG A 683  0                                        
SHEET    2 AA2 2 PHE A 694  LEU A 697 -1  O  LYS A 696   N  LEU A 680           
CISPEP   1 ILE A  716    PRO A  717          0         4.60                     
SITE     1 AC1  4 ASN A 673  CYS A 675  ARG A 715  TRP A 718                    
SITE     1 AC2  4 PHE A 694  HOH A1036  HOH A1101  HOH A1107                    
SITE     1 AC3 13 LEU A 551  LEU A 579  GLU A 627  PHE A 628                    
SITE     2 AC3 13 VAL A 629  LYS A 630  PHE A 631  GLY A 632                    
SITE     3 AC3 13 LEU A 680  HOH A1009  HOH A1021  HOH A1077                    
SITE     4 AC3 13 HOH A1158                                                     
SITE     1 AC4  3 GLY A 619  ASP A 620  ASN A 622                               
SITE     1 AC5  1 ASN A 782                                                     
CRYST1   44.135   57.681   60.443  90.00 109.95  90.00 P 1 21 1      2          
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      0.022658  0.000000  0.008225        0.00000                         
SCALE2      0.000000  0.017337  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.017601        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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