GenomeNet

Database: PDB
Entry: 5KHX
LinkDB: 5KHX
Original site: 5KHX 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       16-JUN-16   5KHX              
TITLE     CRYSTAL STRUCTURE OF JAK1 IN COMPLEX WITH PF-4950736                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TYROSINE-PROTEIN KINASE JAK1;                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: JANUS KINASE 1,JAK-1;                                       
COMPND   5 EC: 2.7.10.2;                                                        
COMPND   6 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: JAK1, JAK1A, JAK1B;                                            
SOURCE   6 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA;                            
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 7108                                        
KEYWDS    JAK1, KINASE, INHIBITOR, COMPLEX, TRANSFERASE-TRANSFERASE INHIBITOR   
KEYWDS   2 COMPLEX                                                              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.HAN,N.L.CASPERS                                                     
REVDAT   2   16-MAY-18 5KHX    1       JRNL   REMARK                            
REVDAT   1   09-NOV-16 5KHX    0                                                
JRNL        AUTH   N.L.CASPERS,S.HAN,F.RAJAMOHAN,L.R.HOTH,K.F.GEOGHEGAN,        
JRNL        AUTH 2 T.A.SUBASHI,M.L.VAZQUEZ,N.KAILA,C.N.CRONIN,E.JOHNSON,        
JRNL        AUTH 3 R.G.KURUMBAIL                                                
JRNL        TITL   DEVELOPMENT OF A HIGH-THROUGHPUT CRYSTAL                     
JRNL        TITL 2 STRUCTURE-DETERMINATION PLATFORM FOR JAK1 USING A NOVEL      
JRNL        TITL 3 METAL-CHELATOR SOAKING SYSTEM.                               
JRNL        REF    ACTA CRYSTALLOGR F STRUCT     V.  72   840 2016              
JRNL        REF  2 BIOL COMMUN                                                  
JRNL        REFN                   ESSN 2053-230X                               
JRNL        PMID   27827355                                                     
JRNL        DOI    10.1107/S2053230X16016356                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.40 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.11.6                                        
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,              
REMARK   3               : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,              
REMARK   3               : WOMACK,MATTHEWS,TEN EYCK,TRONRUD                     
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.40                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 73.42                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 96.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 11773                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD           : THROUGHOUT                     
REMARK   3   FREE R VALUE TEST SET SELECTION   : RANDOM                         
REMARK   3   R VALUE     (WORKING + TEST SET)  : 0.174                          
REMARK   3   R VALUE            (WORKING SET)  : 0.170                          
REMARK   3   FREE R VALUE                      : 0.242                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 4.770                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 561                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE   : NULL                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED               : 6                        
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 2.40                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.63                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 91.46                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2619                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.1902                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2494                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.1880                   
REMARK   3   BIN FREE R VALUE                        : 0.2343                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.77                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 125                      
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : NULL                     
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2263                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 20                                      
REMARK   3   SOLVENT ATOMS            : 79                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 48.42                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 49.99                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 7.73210                                              
REMARK   3    B22 (A**2) : -3.70050                                             
REMARK   3    B33 (A**2) : -4.03160                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT                    (A) : 0.258               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.466               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.263               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.425               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.262               
REMARK   3                                                                      
REMARK   3   REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797                
REMARK   3               CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601     
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.950                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.906                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2358   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 3196   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 845    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 61     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 344    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2358   ; 20.000 ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : NULL   ; NULL   ; NULL                
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL                
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 288    ; 5.000  ; SEMIHARMONIC        
REMARK   3    SUM OF OCCUPANCIES        : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY DISTANCES         : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY ANGLES            : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY TORSION           : NULL   ; NULL   ; NULL                
REMARK   3    IDEAL-DIST CONTACT TERM   : 2738   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.18                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.75                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 19.32                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 1                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: { A|* }                                                
REMARK   3    ORIGIN FOR THE GROUP (A):   10.4013    3.9241  -16.6404           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.3822 T22:   -0.3820                                    
REMARK   3     T33:   -0.3405 T12:   -0.0240                                    
REMARK   3     T13:   -0.0376 T23:    0.0234                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    2.9182 L22:    1.6419                                    
REMARK   3     L33:    2.0479 L12:    0.1228                                    
REMARK   3     L13:    0.6707 L23:    0.9925                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0480 S12:    0.0826 S13:    0.1767                     
REMARK   3     S21:   -0.0267 S22:    0.0445 S23:    0.0049                     
REMARK   3     S31:   -0.0705 S32:    0.1484 S33:    0.0035                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5KHX COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-JUN-16.                  
REMARK 100 THE DEPOSITION ID IS D_1000222267.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 25-JUN-15                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 17-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1                                  
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS3 S 6M              
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 26544                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.900                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 73.420                             
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: NULL                         
REMARK 200 SOFTWARE USED: BUSTER                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 40.24                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.06                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 30% PEG 1500, 8% MPD, 0.1 M TRIS PH      
REMARK 280  9.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 281K                
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 2 2 21                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -X,Y,-Z+1/2                                             
REMARK 290       4555   X,-Y,-Z                                                 
REMARK 290       5555   X+1/2,Y+1/2,Z                                           
REMARK 290       6555   -X+1/2,-Y+1/2,Z+1/2                                     
REMARK 290       7555   -X+1/2,Y+1/2,-Z+1/2                                     
REMARK 290       8555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       73.42000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       73.42000            
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        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000       23.12500            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       44.15000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       23.12500            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       44.15000            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       73.42000            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       23.12500            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       44.15000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       73.42000            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       23.12500            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       44.15000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 0 ANGSTROM**2                             
REMARK 350 SURFACE AREA OF THE COMPLEX: 13940 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 0.0 KCAL/MOL                          
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     GLY A   839                                                      
REMARK 465     SER A   840                                                      
REMARK 465     ILE A   841                                                      
REMARK 465     MET A   842                                                      
REMARK 465     ARG A   843                                                      
REMARK 465     ASP A   844                                                      
REMARK 465     ILE A   845                                                      
REMARK 465     ASN A   846                                                      
REMARK 465     LYS A   847                                                      
REMARK 465     LEU A   848                                                      
REMARK 465     GLU A   849                                                      
REMARK 465     GLU A   850                                                      
REMARK 465     GLN A   851                                                      
REMARK 465     ASN A   852                                                      
REMARK 465     PRO A   853                                                      
REMARK 465     ASP A   854                                                      
REMARK 465     ILE A   855                                                      
REMARK 465     VAL A   856                                                      
REMARK 465     SER A   857                                                      
REMARK 465     GLU A   858                                                      
REMARK 465     LYS A   859                                                      
REMARK 465     LYS A   860                                                      
REMARK 465     PRO A   861                                                      
REMARK 465     ALA A   862                                                      
REMARK 465     THR A   863                                                      
REMARK 465     GLU A   864                                                      
REMARK 465     VAL A   865                                                      
REMARK 465     ASP A   866                                                      
REMARK 465     GLU A   883                                                      
REMARK 465     GLY A   884                                                      
REMARK 465     HIS A   885                                                      
REMARK 465     PHE A   886                                                      
REMARK 465     GLY A   887                                                      
REMARK 465     PRO A   912                                                      
REMARK 465     GLU A   913                                                      
REMARK 465     SER A   914                                                      
REMARK 465     GLY A   915                                                      
REMARK 465     GLY A   916                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    GLY A1097   N   -  CA  -  C   ANGL. DEV. = -18.7 DEGREES          
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    ASP A1003       33.82   -153.98                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
REMARK 500                                                                      
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
REMARK 500                                 MODEL     OMEGA                      
REMARK 500 HIS A 1096     GLY A 1097                   34.77                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY                                       
REMARK 500                                                                      
REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY                       
REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER                 
REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME;                     
REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;                            
REMARK 500 I=INSERTION CODE).                                                   
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        ANGLE                                           
REMARK 500    HIS A1096         10.92                                           
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 6TE A 4000                
DBREF  5KHX A  841  1154  UNP    P23458   JAK1_HUMAN     841   1154             
SEQADV 5KHX GLY A  839  UNP  P23458              EXPRESSION TAG                 
SEQADV 5KHX SER A  840  UNP  P23458              EXPRESSION TAG                 
SEQRES   1 A  316  GLY SER ILE MET ARG ASP ILE ASN LYS LEU GLU GLU GLN          
SEQRES   2 A  316  ASN PRO ASP ILE VAL SER GLU LYS LYS PRO ALA THR GLU          
SEQRES   3 A  316  VAL ASP PRO THR HIS PHE GLU LYS ARG PHE LEU LYS ARG          
SEQRES   4 A  316  ILE ARG ASP LEU GLY GLU GLY HIS PHE GLY LYS VAL GLU          
SEQRES   5 A  316  LEU CYS ARG TYR ASP PRO GLU GLY ASP ASN THR GLY GLU          
SEQRES   6 A  316  GLN VAL ALA VAL LYS SER LEU LYS PRO GLU SER GLY GLY          
SEQRES   7 A  316  ASN HIS ILE ALA ASP LEU LYS LYS GLU ILE GLU ILE LEU          
SEQRES   8 A  316  ARG ASN LEU TYR HIS GLU ASN ILE VAL LYS TYR LYS GLY          
SEQRES   9 A  316  ILE CYS THR GLU ASP GLY GLY ASN GLY ILE LYS LEU ILE          
SEQRES  10 A  316  MET GLU PHE LEU PRO SER GLY SER LEU LYS GLU TYR LEU          
SEQRES  11 A  316  PRO LYS ASN LYS ASN LYS ILE ASN LEU LYS GLN GLN LEU          
SEQRES  12 A  316  LYS TYR ALA VAL GLN ILE CYS LYS GLY MET ASP TYR LEU          
SEQRES  13 A  316  GLY SER ARG GLN TYR VAL HIS ARG ASP LEU ALA ALA ARG          
SEQRES  14 A  316  ASN VAL LEU VAL GLU SER GLU HIS GLN VAL LYS ILE GLY          
SEQRES  15 A  316  ASP PHE GLY LEU THR LYS ALA ILE GLU THR ASP LYS GLU          
SEQRES  16 A  316  PTR PTR THR VAL LYS ASP ASP ARG ASP SER PRO VAL PHE          
SEQRES  17 A  316  TRP TYR ALA PRO GLU CYS LEU MET GLN SER LYS PHE TYR          
SEQRES  18 A  316  ILE ALA SER ASP VAL TRP SER PHE GLY VAL THR LEU HIS          
SEQRES  19 A  316  GLU LEU LEU THR TYR CYS ASP SER ASP SER SER PRO MET          
SEQRES  20 A  316  ALA LEU PHE LEU LYS MET ILE GLY PRO THR HIS GLY GLN          
SEQRES  21 A  316  MET THR VAL THR ARG LEU VAL ASN THR LEU LYS GLU GLY          
SEQRES  22 A  316  LYS ARG LEU PRO CYS PRO PRO ASN CYS PRO ASP GLU VAL          
SEQRES  23 A  316  TYR GLN LEU MET ARG LYS CYS TRP GLU PHE GLN PRO SER          
SEQRES  24 A  316  ASN ARG THR SER PHE GLN ASN LEU ILE GLU GLY PHE GLU          
SEQRES  25 A  316  ALA LEU LEU LYS                                              
MODRES 5KHX PTR A 1034  TYR  MODIFIED RESIDUE                                   
MODRES 5KHX PTR A 1035  TYR  MODIFIED RESIDUE                                   
HET    PTR  A1034      16                                                       
HET    PTR  A1035      16                                                       
HET    6TE  A4000      37                                                       
HETNAM     PTR O-PHOSPHOTYROSINE                                                
HETNAM     6TE ~{N}-[3-[METHYL(7~{H}-PYRROLO[2,3-D]PYRIMIDIN-4-YL)              
HETNAM   2 6TE  AMINO]CYCLOBUTYL]METHANESULFONAMIDE                             
HETSYN     PTR PHOSPHONOTYROSINE                                                
FORMUL   1  PTR    2(C9 H12 N O6 P)                                             
FORMUL   2  6TE    C12 H17 N5 O2 S                                              
FORMUL   3  HOH   *79(H2 O)                                                     
HELIX    1 AA1 GLU A  871  ARG A  873  5                                   3    
HELIX    2 AA2 HIS A  918  ASN A  931  1                                  14    
HELIX    3 AA3 SER A  963  ASN A  971  1                                   9    
HELIX    4 AA4 ASN A  976  ARG A  997  1                                  22    
HELIX    5 AA5 ALA A 1005  ARG A 1007  5                                   3    
HELIX    6 AA6 PRO A 1044  TYR A 1048  5                                   5    
HELIX    7 AA7 ALA A 1049  SER A 1056  1                                   8    
HELIX    8 AA8 ILE A 1060  THR A 1076  1                                  17    
HELIX    9 AA9 ASP A 1079  SER A 1082  5                                   4    
HELIX   10 AB1 SER A 1083  GLY A 1093  1                                  11    
HELIX   11 AB2 MET A 1099  GLU A 1110  1                                  12    
HELIX   12 AB3 PRO A 1121  LYS A 1130  1                                  10    
HELIX   13 AB4 GLN A 1135  ARG A 1139  5                                   5    
HELIX   14 AB5 SER A 1141  ALA A 1151  1                                  11    
SHEET    1 AA1 5 LEU A 875  ASP A 880  0                                        
SHEET    2 AA1 5 VAL A 889  TYR A 894 -1  O  LEU A 891   N  ARG A 879           
SHEET    3 AA1 5 GLU A 903  LYS A 908 -1  O  VAL A 905   N  CYS A 892           
SHEET    4 AA1 5 GLY A 951  GLU A 957 -1  O  LEU A 954   N  LYS A 908           
SHEET    5 AA1 5 TYR A 940  GLU A 946 -1  N  GLY A 942   O  ILE A 955           
SHEET    1 AA2 2 TYR A 999  VAL A1000  0                                        
SHEET    2 AA2 2 LYS A1026  ALA A1027 -1  O  LYS A1026   N  VAL A1000           
SHEET    1 AA3 2 VAL A1009  SER A1013  0                                        
SHEET    2 AA3 2 GLN A1016  ILE A1019 -1  O  LYS A1018   N  LEU A1010           
SHEET    1 AA4 2 PTR A1034  THR A1036  0                                        
SHEET    2 AA4 2 LYS A1057  TYR A1059 -1  O  PHE A1058   N  PTR A1035           
LINK         C   GLU A1033                 N   PTR A1034     1555   1555  1.33  
LINK         C   PTR A1034                 N   PTR A1035     1555   1555  1.33  
LINK         C   PTR A1035                 N   THR A1036     1555   1555  1.33  
CISPEP   1 ASP A  947    GLY A  948          0         3.44                     
SITE     1 AC1 11 GLY A 882  ALA A 906  GLU A 957  PHE A 958                    
SITE     2 AC1 11 LEU A 959  ARG A1007  ASN A1008  LEU A1010                    
SITE     3 AC1 11 GLY A1020  ASP A1021  HOH A4135                               
CRYST1   46.250   88.300  146.840  90.00  90.00  90.00 C 2 2 21      8          
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      0.021622  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011325  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.006810        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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