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Database: PDB
Entry: 4GJ2
LinkDB: 4GJ2
Original site: 4GJ2 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       09-AUG-12   4GJ2              
TITLE     TYK2 (JH1) IN COMPLEX WITH 2,6-DICHLORO-N-[2-({[(1R,2R)-2-            
TITLE    2 FLUOROCYCLOPROPYL]CARBONYL}AMINO)PYRIDIN-4-YL]BENZAMIDE              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: NON-RECEPTOR TYROSINE-PROTEIN KINASE TYK2;                 
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: KINASE DOMAIN, UNP RESIDUES 696-1022;                      
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: TYK2 GENE;                                                     
SOURCE   6 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA;                            
SOURCE   7 EXPRESSION_SYSTEM_COMMON: FALL ARMYWORM;                             
SOURCE   8 EXPRESSION_SYSTEM_TAXID: 7108                                        
KEYWDS    KINASE, ATP BINDING, TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.H.ULTSCH                                                            
REVDAT   3   13-SEP-23 4GJ2    1       REMARK SEQADV                            
REVDAT   2   26-JUN-13 4GJ2    1       JRNL                                     
REVDAT   1   29-MAY-13 4GJ2    0                                                
JRNL        AUTH   J.LIANG,A.VAN ABBEMA,M.BALAZS,K.BARRETT,L.BEREZHKOVSKY,      
JRNL        AUTH 2 W.BLAIR,C.CHANG,D.DELAROSA,J.DEVOSS,J.DRISCOLL,C.EIGENBROT,  
JRNL        AUTH 3 N.GHILARDI,P.GIBBONS,J.HALLADAY,A.JOHNSON,P.B.KOHLI,Y.LAI,   
JRNL        AUTH 4 Y.LIU,J.LYSSIKATOS,P.MANTIK,K.MENGHRAJANI,J.MURRAY,I.PENG,   
JRNL        AUTH 5 A.SAMBRONE,S.SHIA,Y.SHIN,J.SMITH,S.SOHN,V.TSUI,M.ULTSCH,     
JRNL        AUTH 6 L.C.WU,Y.XIAO,W.YANG,J.YOUNG,B.ZHANG,B.Y.ZHU,S.MAGNUSON      
JRNL        TITL   LEAD OPTIMIZATION OF A 4-AMINOPYRIDINE BENZAMIDE SCAFFOLD TO 
JRNL        TITL 2 IDENTIFY POTENT, SELECTIVE, AND ORALLY BIOAVAILABLE TYK2     
JRNL        TITL 3 INHIBITORS.                                                  
JRNL        REF    J.MED.CHEM.                   V.  56  4521 2013              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   23668484                                                     
JRNL        DOI    10.1021/JM400266T                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.40 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.11.2                                        
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) : 37.04                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 97.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 11448                          
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)  : 0.198                          
REMARK   3   R VALUE            (WORKING SET)  : 0.195                          
REMARK   3   FREE R VALUE                      : 0.237                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 8.050                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 596                            
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)     (%) : 97.86                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2603                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2212                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2416                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2188                   
REMARK   3   BIN FREE R VALUE                        : 0.2526                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 7.18                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 187                      
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            : 2335                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 24                                      
REMARK   3   SOLVENT ATOMS            : 94                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 47.22                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 42.82                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.94540                                              
REMARK   3    B22 (A**2) : 1.33740                                              
REMARK   3    B33 (A**2) : -2.28280                                             
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) : 0.313               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : NULL                
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : NULL                
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.576               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : NULL                
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      : 0.934                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.888                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2425   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 3288   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 835    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 53     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 353    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2425   ; 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   : 295    ; 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   : 2762   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.007                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.00                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 2.41                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 19.94                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 4                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: { A|890 - A|916 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   -4.5871  -16.2749   -8.6795           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0236 T22:   -0.1207                                    
REMARK   3     T33:   -0.1248 T12:    0.0508                                    
REMARK   3     T13:   -0.0002 T23:    0.0317                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    3.8716 L22:    0.7797                                    
REMARK   3     L33:    4.6384 L12:   -0.6337                                    
REMARK   3     L13:    1.1497 L23:   -0.2404                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0312 S12:   -0.2396 S13:    0.0546                     
REMARK   3     S21:    0.0762 S22:    0.0937 S23:   -0.1224                     
REMARK   3     S31:    0.0252 S32:    0.0045 S33:   -0.1248                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: { A|917 - A|1017 }                                     
REMARK   3    ORIGIN FOR THE GROUP (A):  -11.8296   -7.2120  -11.5627           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0494 T22:   -0.0982                                    
REMARK   3     T33:   -0.0826 T12:   -0.0358                                    
REMARK   3     T13:   -0.0066 T23:    0.0281                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.1374 L22:    2.3333                                    
REMARK   3     L33:    1.9899 L12:   -0.9690                                    
REMARK   3     L13:    0.3662 L23:   -0.5481                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0134 S12:   -0.2191 S13:   -0.0494                     
REMARK   3     S21:    0.3277 S22:    0.1217 S23:    0.0898                     
REMARK   3     S31:    0.1671 S32:    0.0819 S33:   -0.1352                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: { A|1018 - A|1076 }                                    
REMARK   3    ORIGIN FOR THE GROUP (A):  -10.5446    7.1988  -11.9761           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0756 T22:   -0.0219                                    
REMARK   3     T33:   -0.0847 T12:    0.0143                                    
REMARK   3     T13:   -0.0065 T23:    0.0190                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.9569 L22:    5.0894                                    
REMARK   3     L33:    1.1752 L12:    0.5150                                    
REMARK   3     L13:   -0.7268 L23:    0.0932                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0010 S12:   -0.1880 S13:    0.1631                     
REMARK   3     S21:    0.3091 S22:   -0.0004 S23:    0.0443                     
REMARK   3     S31:   -0.1066 S32:    0.0958 S33:   -0.0006                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: { A|1077 - A|1177 }                                    
REMARK   3    ORIGIN FOR THE GROUP (A):  -12.9656   12.7102  -24.7836           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0548 T22:   -0.0631                                    
REMARK   3     T33:   -0.0573 T12:    0.0083                                    
REMARK   3     T13:    0.0158 T23:    0.0128                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.8555 L22:    1.0437                                    
REMARK   3     L33:    0.3777 L12:   -0.3016                                    
REMARK   3     L13:    0.4207 L23:   -0.0824                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0197 S12:    0.0796 S13:    0.1124                     
REMARK   3     S21:   -0.0493 S22:   -0.0691 S23:    0.1009                     
REMARK   3     S31:   -0.0227 S32:    0.0145 S33:    0.0494                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4GJ2 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 27-AUG-12.                  
REMARK 100 THE DEPOSITION ID IS D_1000074245.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 11-APR-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 173                                
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SSRL                               
REMARK 200  BEAMLINE                       : BL11-1                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97                               
REMARK 200  MONOCHROMATOR                  : SIDE SCATTERING BENT CUBE-ROOT I   
REMARK 200                                   -BEAM SINGLE CRYSTAL; ASYMMETRIC   
REMARK 200                                   CUT 4.965 DEGS                     
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : PSI PILATUS 6M                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 11482                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.400                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 37.040                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.8                               
REMARK 200  DATA REDUNDANCY                : 4.000                              
REMARK 200  R MERGE                    (I) : 0.09000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 13.0000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.40                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.53                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 98.1                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.10                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.48900                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.700                              
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: 3NZ0                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 39.77                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.04                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 20-25%(W/V) PEG3350 AND 0.2M MG          
REMARK 280  SULFATE, 0.1M MES PH6.5, VAPOR DIFFUSION, HANGING DROP,             
REMARK 280  TEMPERATURE 291K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       18.07450            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       53.00450            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       37.03850            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       53.00450            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       18.07450            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       37.03850            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A   882                                                      
REMARK 465     GLY A   883                                                      
REMARK 465     SER A   884                                                      
REMARK 465     PRO A   885                                                      
REMARK 465     ALA A   886                                                      
REMARK 465     SER A   887                                                      
REMARK 465     ASP A   888                                                      
REMARK 465     PRO A   889                                                      
REMARK 465     HIS A  1178                                                      
REMARK 465     HIS A  1179                                                      
REMARK 465     HIS A  1180                                                      
REMARK 465     HIS A  1181                                                      
REMARK 465     HIS A  1182                                                      
REMARK 465     HIS A  1183                                                      
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    ALA A 971      -10.52     68.84                                   
REMARK 500    SER A 994       95.49    -68.09                                   
REMARK 500    ASN A1023       46.95   -159.32                                   
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 0XH A 1201                
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4GIH   RELATED DB: PDB                                   
REMARK 900 THE SAME PROTEIN COMPLEXED WITH CMP 46                               
REMARK 900 RELATED ID: 4GII   RELATED DB: PDB                                   
REMARK 900 THE SAME PROTEIN COMPLEXED WITH CMP 19                               
REMARK 900 RELATED ID: 4GI3   RELATED DB: PDB                                   
REMARK 900 THE SAME PROTEIN COMPLEXED WITH CMP 35                               
REMARK 900 RELATED ID: 4GVJ   RELATED DB: PDB                                   
REMARK 900 THE SAME PROTEIN COMPLEXED WITH ADENOSINE DI-PHOSPHATE               
DBREF  4GJ2 A  885  1176  UNP    P29597   TYK2_HUMAN     885   1176             
SEQADV 4GJ2 MET A  882  UNP  P29597              EXPRESSION TAG                 
SEQADV 4GJ2 GLY A  883  UNP  P29597              EXPRESSION TAG                 
SEQADV 4GJ2 SER A  884  UNP  P29597              EXPRESSION TAG                 
SEQADV 4GJ2 ALA A  936  UNP  P29597    CYS   936 ENGINEERED MUTATION            
SEQADV 4GJ2 ALA A  969  UNP  P29597    GLN   969 ENGINEERED MUTATION            
SEQADV 4GJ2 ALA A  971  UNP  P29597    GLU   971 ENGINEERED MUTATION            
SEQADV 4GJ2 ALA A  972  UNP  P29597    LYS   972 ENGINEERED MUTATION            
SEQADV 4GJ2 ASN A 1023  UNP  P29597    ASP  1023 ENGINEERED MUTATION            
SEQADV 4GJ2 ALA A 1142  UNP  P29597    CYS  1142 ENGINEERED MUTATION            
SEQADV 4GJ2 ARG A 1177  UNP  P29597              EXPRESSION TAG                 
SEQADV 4GJ2 HIS A 1178  UNP  P29597              EXPRESSION TAG                 
SEQADV 4GJ2 HIS A 1179  UNP  P29597              EXPRESSION TAG                 
SEQADV 4GJ2 HIS A 1180  UNP  P29597              EXPRESSION TAG                 
SEQADV 4GJ2 HIS A 1181  UNP  P29597              EXPRESSION TAG                 
SEQADV 4GJ2 HIS A 1182  UNP  P29597              EXPRESSION TAG                 
SEQADV 4GJ2 HIS A 1183  UNP  P29597              EXPRESSION TAG                 
SEQRES   1 A  302  MET GLY SER PRO ALA SER ASP PRO THR VAL PHE HIS LYS          
SEQRES   2 A  302  ARG TYR LEU LYS LYS ILE ARG ASP LEU GLY GLU GLY HIS          
SEQRES   3 A  302  PHE GLY LYS VAL SER LEU TYR CYS TYR ASP PRO THR ASN          
SEQRES   4 A  302  ASP GLY THR GLY GLU MET VAL ALA VAL LYS ALA LEU LYS          
SEQRES   5 A  302  ALA ASP ALA GLY PRO GLN HIS ARG SER GLY TRP LYS GLN          
SEQRES   6 A  302  GLU ILE ASP ILE LEU ARG THR LEU TYR HIS GLU HIS ILE          
SEQRES   7 A  302  ILE LYS TYR LYS GLY CYS CYS GLU ASP ALA GLY ALA ALA          
SEQRES   8 A  302  SER LEU GLN LEU VAL MET GLU TYR VAL PRO LEU GLY SER          
SEQRES   9 A  302  LEU ARG ASP TYR LEU PRO ARG HIS SER ILE GLY LEU ALA          
SEQRES  10 A  302  GLN LEU LEU LEU PHE ALA GLN GLN ILE CYS GLU GLY MET          
SEQRES  11 A  302  ALA TYR LEU HIS ALA GLN HIS TYR ILE HIS ARG ASN LEU          
SEQRES  12 A  302  ALA ALA ARG ASN VAL LEU LEU ASP ASN ASP ARG LEU VAL          
SEQRES  13 A  302  LYS ILE GLY ASP PHE GLY LEU ALA LYS ALA VAL PRO GLU          
SEQRES  14 A  302  GLY HIS GLU TYR TYR ARG VAL ARG GLU ASP GLY ASP SER          
SEQRES  15 A  302  PRO VAL PHE TRP TYR ALA PRO GLU CYS LEU LYS GLU TYR          
SEQRES  16 A  302  LYS PHE TYR TYR ALA SER ASP VAL TRP SER PHE GLY VAL          
SEQRES  17 A  302  THR LEU TYR GLU LEU LEU THR HIS CYS ASP SER SER GLN          
SEQRES  18 A  302  SER PRO PRO THR LYS PHE LEU GLU LEU ILE GLY ILE ALA          
SEQRES  19 A  302  GLN GLY GLN MET THR VAL LEU ARG LEU THR GLU LEU LEU          
SEQRES  20 A  302  GLU ARG GLY GLU ARG LEU PRO ARG PRO ASP LYS CYS PRO          
SEQRES  21 A  302  ALA GLU VAL TYR HIS LEU MET LYS ASN CYS TRP GLU THR          
SEQRES  22 A  302  GLU ALA SER PHE ARG PRO THR PHE GLU ASN LEU ILE PRO          
SEQRES  23 A  302  ILE LEU LYS THR VAL HIS GLU LYS TYR ARG HIS HIS HIS          
SEQRES  24 A  302  HIS HIS HIS                                                  
HET    0XH  A1201      26                                                       
HETNAM     0XH 2,6-DICHLORO-N-[2-({[(1R,2R)-2-                                  
HETNAM   2 0XH  FLUOROCYCLOPROPYL]CARBONYL}AMINO)PYRIDIN-4-                     
HETNAM   3 0XH  YL]BENZAMIDE                                                    
FORMUL   2  0XH    C16 H12 CL2 F N3 O2                                          
FORMUL   3  HOH   *94(H2 O)                                                     
HELIX    1   1 HIS A  893  ARG A  895  5                                   3    
HELIX    2   2 GLY A  937  THR A  953  1                                  17    
HELIX    3   3 LEU A  986  LEU A  990  1                                   5    
HELIX    4   4 GLY A  996  GLN A 1017  1                                  22    
HELIX    5   5 PRO A 1064  TYR A 1068  5                                   5    
HELIX    6   6 ALA A 1069  LYS A 1074  1                                   6    
HELIX    7   7 TYR A 1080  THR A 1096  1                                  17    
HELIX    8   8 SER A 1103  GLY A 1113  1                                  11    
HELIX    9   9 MET A 1119  ARG A 1130  1                                  12    
HELIX   10  10 PRO A 1141  TRP A 1152  1                                  12    
HELIX   11  11 GLU A 1155  ARG A 1159  5                                   5    
HELIX   12  12 THR A 1161  ARG A 1177  1                                  17    
SHEET    1   A 6 VAL A 891  PHE A 892  0                                        
SHEET    2   A 6 TYR A 962  ASP A 968  1  O  CYS A 965   N  PHE A 892           
SHEET    3   A 6 SER A 973  GLU A 979 -1  O  VAL A 977   N  LYS A 963           
SHEET    4   A 6 GLU A 925  LEU A 932 -1  N  LYS A 930   O  LEU A 976           
SHEET    5   A 6 GLY A 909  TYR A 916 -1  N  TYR A 914   O  VAL A 927           
SHEET    6   A 6 LEU A 897  GLU A 905 -1  N  ARG A 901   O  LEU A 913           
SHEET    1   B 3 GLY A 984  SER A 985  0                                        
SHEET    2   B 3 VAL A1029  ASN A1033 -1  O  LEU A1031   N  GLY A 984           
SHEET    3   B 3 LEU A1036  ILE A1039 -1  O  LYS A1038   N  LEU A1030           
SHEET    1   C 2 TYR A1019  ILE A1020  0                                        
SHEET    2   C 2 LYS A1046  ALA A1047 -1  O  LYS A1046   N  ILE A1020           
SHEET    1   D 2 TYR A1054  ARG A1056  0                                        
SHEET    2   D 2 LYS A1077  TYR A1079 -1  O  PHE A1078   N  TYR A1055           
SITE     1 AC1 16 ARG A 901  LEU A 903  GLY A 904  GLU A 905                    
SITE     2 AC1 16 VAL A 911  ALA A 928  GLU A 979  TYR A 980                    
SITE     3 AC1 16 VAL A 981  PRO A 982  GLY A 984  ARG A1027                    
SITE     4 AC1 16 ASN A1028  LEU A1030  GLY A1040  HOH A1327                    
CRYST1   36.149   74.077  106.009  90.00  90.00  90.00 P 21 21 21    4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.027663  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013499  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.009433        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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