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Database: PDB
Entry: 5UT3
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Original site: 5UT3 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       14-FEB-17   5UT3              
TITLE     JAK2 JH2 IN COMPLEX WITH IKK-2 INHIBITOR VI                           
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TYROSINE-PROTEIN KINASE JAK2;                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESDIUES 536-812;                                      
COMPND   5 SYNONYM: JANUS KINASE 2,JAK-2;                                       
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: 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   3   13-SEP-17 5UT3    1       REMARK                                   
REVDAT   2   05-JUL-17 5UT3    1       JRNL                                     
REVDAT   1   07-JUN-17 5UT3    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.    1.50 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) : 1.50                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 40.95                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.360                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 45623                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.156                           
REMARK   3   R VALUE            (WORKING SET) : 0.155                           
REMARK   3   FREE R VALUE                     : 0.170                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.870                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2220                            
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 40.9640 -  3.7816    1.00     2806   139  0.1462 0.1426        
REMARK   3     2  3.7816 -  3.0018    1.00     2751   154  0.1428 0.1423        
REMARK   3     3  3.0018 -  2.6224    1.00     2719   139  0.1570 0.1629        
REMARK   3     4  2.6224 -  2.3827    1.00     2761   131  0.1625 0.1763        
REMARK   3     5  2.3827 -  2.2119    1.00     2709   151  0.1597 0.2141        
REMARK   3     6  2.2119 -  2.0815    1.00     2734   146  0.1512 0.1831        
REMARK   3     7  2.0815 -  1.9773    1.00     2749   123  0.1548 0.1588        
REMARK   3     8  1.9773 -  1.8912    1.00     2703   142  0.1564 0.1705        
REMARK   3     9  1.8912 -  1.8184    1.00     2697   143  0.1573 0.1850        
REMARK   3    10  1.8184 -  1.7557    1.00     2737   143  0.1620 0.1912        
REMARK   3    11  1.7557 -  1.7008    1.00     2648   149  0.1652 0.1937        
REMARK   3    12  1.7008 -  1.6521    1.00     2709   147  0.1651 0.1984        
REMARK   3    13  1.6521 -  1.6087    0.99     2705   147  0.1737 0.1817        
REMARK   3    14  1.6087 -  1.5694    0.99     2720   128  0.1661 0.2014        
REMARK   3    15  1.5694 -  1.5337    0.98     2663   122  0.1707 0.2020        
REMARK   3    16  1.5337 -  1.5011    0.94     2592   116  0.1869 0.2371        
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)     : 0.130            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 17.430           
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      :  0.008           2198                                  
REMARK   3   ANGLE     :  0.975           2984                                  
REMARK   3   CHIRALITY :  0.059            331                                  
REMARK   3   PLANARITY :  0.007            391                                  
REMARK   3   DIHEDRAL  : 14.070           1302                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 9                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 537 THROUGH 556 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -23.4641  22.5202  84.4764              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1390 T22:   0.1357                                     
REMARK   3      T33:   0.0789 T12:  -0.0012                                     
REMARK   3      T13:  -0.0414 T23:  -0.0464                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.9623 L22:   3.9409                                     
REMARK   3      L33:   2.9380 L12:  -1.3048                                     
REMARK   3      L13:  -0.8942 L23:   0.0215                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0054 S12:   0.0922 S13:   0.2481                       
REMARK   3      S21:   0.3156 S22:   0.1662 S23:  -0.0982                       
REMARK   3      S31:  -0.1872 S32:   0.1848 S33:  -0.1425                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 557 THROUGH 584 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -26.5450  26.8018  79.7189              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1506 T22:   0.0861                                     
REMARK   3      T33:   0.1105 T12:  -0.0057                                     
REMARK   3      T13:  -0.0038 T23:  -0.0238                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.0463 L22:   6.4118                                     
REMARK   3      L33:   2.5945 L12:  -0.8644                                     
REMARK   3      L13:  -0.2708 L23:  -2.3686                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0336 S12:   0.0118 S13:   0.0973                       
REMARK   3      S21:   0.0218 S22:   0.1185 S23:   0.1929                       
REMARK   3      S31:  -0.1747 S32:   0.0235 S33:  -0.2212                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 585 THROUGH 602 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -12.5084  14.3221  81.0770              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1176 T22:   0.2035                                     
REMARK   3      T33:   0.2267 T12:  -0.0149                                     
REMARK   3      T13:  -0.0320 T23:  -0.0386                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.5023 L22:   6.4785                                     
REMARK   3      L33:   5.2860 L12:  -0.9527                                     
REMARK   3      L13:  -0.1705 L23:  -2.5540                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0299 S12:  -0.0019 S13:   0.1553                       
REMARK   3      S21:  -0.0789 S22:   0.0908 S23:  -0.4256                       
REMARK   3      S31:   0.1286 S32:   0.5059 S33:   0.2599                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 603 THROUGH 622 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -19.0036  21.4456  75.0618              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1195 T22:   0.1314                                     
REMARK   3      T33:   0.1437 T12:  -0.0139                                     
REMARK   3      T13:  -0.0023 T23:  -0.0054                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.6085 L22:   2.4384                                     
REMARK   3      L33:   3.5351 L12:  -0.1042                                     
REMARK   3      L13:   0.7245 L23:   1.0435                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0247 S12:  -0.1476 S13:   0.1841                       
REMARK   3      S21:   0.0595 S22:   0.0641 S23:  -0.1940                       
REMARK   3      S31:  -0.2098 S32:   0.2853 S33:  -0.0703                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 623 THROUGH 666 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -30.2001   9.6215  66.3593              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0939 T22:   0.1132                                     
REMARK   3      T33:   0.1590 T12:   0.0117                                     
REMARK   3      T13:  -0.0093 T23:   0.0068                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.0580 L22:   2.1160                                     
REMARK   3      L33:   2.1603 L12:  -0.2577                                     
REMARK   3      L13:  -0.1589 L23:   0.8039                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0449 S12:   0.0346 S13:  -0.0880                       
REMARK   3      S21:  -0.0597 S22:  -0.1237 S23:   0.3590                       
REMARK   3      S31:   0.0277 S32:  -0.2786 S33:   0.0949                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 667 THROUGH 697 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -28.7650  12.2142  65.4724              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0737 T22:   0.1176                                     
REMARK   3      T33:   0.1034 T12:   0.0133                                     
REMARK   3      T13:  -0.0168 T23:   0.0060                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.4052 L22:   2.2759                                     
REMARK   3      L33:   1.7429 L12:  -0.1346                                     
REMARK   3      L13:  -0.3949 L23:   0.1062                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0015 S12:   0.1855 S13:   0.1072                       
REMARK   3      S21:  -0.0263 S22:  -0.0438 S23:   0.2226                       
REMARK   3      S31:  -0.0694 S32:  -0.2485 S33:   0.0379                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 698 THROUGH 748 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -16.9164  -0.2470  72.4715              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0739 T22:   0.0806                                     
REMARK   3      T33:   0.0825 T12:   0.0211                                     
REMARK   3      T13:  -0.0078 T23:   0.0067                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.3895 L22:   2.1154                                     
REMARK   3      L33:   2.1855 L12:  -0.0432                                     
REMARK   3      L13:   0.7782 L23:   0.1950                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0368 S12:  -0.0879 S13:  -0.0244                       
REMARK   3      S21:   0.0966 S22:   0.0135 S23:  -0.1882                       
REMARK   3      S31:   0.1159 S32:   0.1841 S33:   0.0237                       
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 749 THROUGH 780 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -24.5538 -10.5422  71.9869              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1564 T22:   0.0471                                     
REMARK   3      T33:   0.1402 T12:  -0.0007                                     
REMARK   3      T13:   0.0515 T23:   0.0069                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.8925 L22:   3.5522                                     
REMARK   3      L33:   6.3719 L12:   0.2338                                     
REMARK   3      L13:   0.9364 L23:  -1.2023                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1172 S12:  -0.0689 S13:  -0.1986                       
REMARK   3      S21:   0.0958 S22:  -0.0904 S23:   0.1107                       
REMARK   3      S31:   0.3309 S32:   0.0651 S33:   0.1594                       
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 781 THROUGH 808 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -20.1815  -2.7110  57.3697              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1297 T22:   0.0736                                     
REMARK   3      T33:   0.0410 T12:   0.0113                                     
REMARK   3      T13:   0.0008 T23:  -0.0268                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.7131 L22:   5.6518                                     
REMARK   3      L33:   4.8700 L12:  -1.1266                                     
REMARK   3      L13:   0.7120 L23:  -1.9786                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0543 S12:   0.2134 S13:   0.0244                       
REMARK   3      S21:  -0.2641 S22:  -0.1570 S23:   0.0565                       
REMARK   3      S31:  -0.0542 S32:   0.0868 S33:   0.0793                       
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 5UT3 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_1000226417.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 02-SEP-14                          
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) : Y                                  
REMARK 200  RADIATION SOURCE               : NSLS                               
REMARK 200  BEAMLINE                       : X25                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.10                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 45642                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.500                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 40.949                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.5                               
REMARK 200  DATA REDUNDANCY                : 3.200                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 27.0000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.50                     
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: 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   (%): 43.99                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.20                     
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       28.82050            
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     ARG A 565    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS A 585    CG   CD   CE   NZ                                   
REMARK 470     LYS A 603    CG   CD   CE   NZ                                   
REMARK 470     LEU A 624    CG   CD1  CD2                                       
REMARK 470     LYS A 630    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     THR A 689    OG1  CG2                                            
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     LYS A 776    CG   CD   CE   NZ                                   
REMARK 470     ARG A 803    CG   CD   NE   CZ   NH1  NH2                        
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   O1   GOL A   902     O    HOH A  1001              2.06            
REMARK 500   O    HOH A  1253     O    HOH A  1263              2.10            
REMARK 500   OE1  GLU A   621     O    HOH A  1002              2.10            
REMARK 500   O    HOH A  1024     O    HOH A  1041              2.12            
REMARK 500   O    HOH A  1002     O    HOH A  1281              2.19            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    HOH A  1114     O    HOH A  1158     2547     2.19            
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     -137.21   -119.27                                   
REMARK 500    ASN A 673       61.36   -153.89                                   
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 IK1 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 GOL A 903                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL A 904                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue ACT A 905                 
DBREF  5UT3 A  536   812  UNP    O60674   JAK2_HUMAN     536    812             
SEQADV 5UT3 ALA A  659  UNP  O60674    TRP   659 ENGINEERED MUTATION            
SEQADV 5UT3 ALA A  777  UNP  O60674    TRP   777 ENGINEERED MUTATION            
SEQADV 5UT3 HIS A  794  UNP  O60674    PHE   794 ENGINEERED MUTATION            
SEQADV 5UT3 LEU A  813  UNP  O60674              EXPRESSION TAG                 
SEQADV 5UT3 VAL A  814  UNP  O60674              EXPRESSION TAG                 
SEQADV 5UT3 PRO A  815  UNP  O60674              EXPRESSION TAG                 
SEQADV 5UT3 ARG A  816  UNP  O60674              EXPRESSION TAG                 
SEQADV 5UT3 GLY A  817  UNP  O60674              EXPRESSION TAG                 
SEQADV 5UT3 SER A  818  UNP  O60674              EXPRESSION TAG                 
SEQADV 5UT3 HIS A  819  UNP  O60674              EXPRESSION TAG                 
SEQADV 5UT3 HIS A  820  UNP  O60674              EXPRESSION TAG                 
SEQADV 5UT3 HIS A  821  UNP  O60674              EXPRESSION TAG                 
SEQADV 5UT3 HIS A  822  UNP  O60674              EXPRESSION TAG                 
SEQADV 5UT3 HIS A  823  UNP  O60674              EXPRESSION TAG                 
SEQADV 5UT3 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    IK1  A 901      18                                                       
HET    GOL  A 902       6                                                       
HET    GOL  A 903       6                                                       
HET    GOL  A 904       6                                                       
HET    ACT  A 905       4                                                       
HETNAM     IK1 5-PHENYL-2-UREIDOTHIOPHENE-3-CARBOXAMIDE                         
HETNAM     GOL GLYCEROL                                                         
HETNAM     ACT ACETATE ION                                                      
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   2  IK1    C12 H11 N3 O2 S                                              
FORMUL   3  GOL    3(C3 H8 O3)                                                  
FORMUL   6  ACT    C2 H3 O2 1-                                                  
FORMUL   7  HOH   *327(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  LYS A  603  1                                  14    
HELIX    5 AA5 SER A  633  ASN A  641  1                                   9    
HELIX    6 AA6 LYS A  642  ILE A  645  5                                   4    
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  TYR A 613   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         9.03                     
SITE     1 AC1  8 LEU A 579  GLU A 627  PHE A 628  VAL A 629                    
SITE     2 AC1  8 GLY A 632  LEU A 680  HOH A1038  HOH A1101                    
SITE     1 AC2  5 ASN A 673  TRP A 718  HOH A1001  HOH A1014                    
SITE     2 AC2  5 HOH A1030                                                     
SITE     1 AC3  7 VAL A 617  GLY A 619  ASP A 620  GLU A 621                    
SITE     2 AC3  7 ASN A 622  HOH A1003  HOH A1005                               
SITE     1 AC4  4 PHE A 694  HOH A1027  HOH A1080  HOH A1081                    
SITE     1 AC5  7 GLY A 554  THR A 555  ASN A 673  PRO A 700                    
SITE     2 AC5  7 ARG A 715  HOH A1001  HOH A1048                               
CRYST1   44.374   57.641   60.496  90.00 109.94  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      0.022536  0.000000  0.008176        0.00000                         
SCALE2      0.000000  0.017349  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.017584        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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