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Database: PDB
Entry: 5WAL
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Original site: 5WAL 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       26-JUN-17   5WAL              
TITLE     IDENTIFICATION OF AN IMIDAZOPYRIDINE SCAFFOLD TO GENERATE POTENT AND  
TITLE    2 SELECTIVE TYK2 INHIBITORS THAT DEMONSTRATE ACTIVITY IN AN IN VIVO    
TITLE    3 PSORIASIS MODEL                                                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: NON-RECEPTOR TYROSINE-PROTEIN KINASE TYK2;                 
COMPND   3 CHAIN: A;                                                            
COMPND   4 EC: 2.7.10.2;                                                        
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 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;                                                          
SOURCE   6 EXPRESSION_SYSTEM: UNIDENTIFIED BACULOVIRUS;                         
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 10469                                       
KEYWDS    TYK2, KINASE, INHIBITOR, TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.H.ULTSCH,S.MAGNUSON                                                 
REVDAT   2   20-SEP-17 5WAL    1       JRNL                                     
REVDAT   1   06-SEP-17 5WAL    0                                                
JRNL        AUTH   J.LIANG,A.VAN ABBEMA,M.BALAZS,K.BARRETT,L.BEREZHKOVSKY,      
JRNL        AUTH 2 W.S.BLAIR,C.CHANG,D.DELAROSA,J.DEVOSS,J.DRISCOLL,            
JRNL        AUTH 3 C.EIGENBROT,S.GOODACRE,N.GHILARDI,C.MACLEOD,A.JOHNSON,       
JRNL        AUTH 4 P.BIR KOHLI,Y.LAI,Z.LIN,P.MANTIK,K.MENGHRAJANI,H.NGUYEN,     
JRNL        AUTH 5 I.PENG,A.SAMBRONE,S.SHIA,J.SMITH,S.SOHN,V.TSUI,M.ULTSCH,     
JRNL        AUTH 6 K.WILLIAMS,L.C.WU,W.YANG,B.ZHANG,S.MAGNUSON                  
JRNL        TITL   IDENTIFICATION OF AN IMIDAZOPYRIDINE SCAFFOLD TO GENERATE    
JRNL        TITL 2 POTENT AND SELECTIVE TYK2 INHIBITORS THAT DEMONSTRATE        
JRNL        TITL 3 ACTIVITY IN AN IN VIVO PSORIASIS MODEL.                      
JRNL        REF    BIOORG. MED. CHEM. LETT.      V.  27  4370 2017              
JRNL        REFN                   ESSN 1464-3405                               
JRNL        PMID   28830649                                                     
JRNL        DOI    10.1016/J.BMCL.2017.08.022                                   
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.45 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) : 2.45                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 60.93                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 11068                          
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)  : 0.185                          
REMARK   3   R VALUE            (WORKING SET)  : 0.182                          
REMARK   3   FREE R VALUE                      : 0.243                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.150                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 570                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE   : 0.010                          
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) : 2.45                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.68                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 99.73                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2581                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2000                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2456                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.1960                   
REMARK   3   BIN FREE R VALUE                        : 0.2750                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.84                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 125                      
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : 0.000                    
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2322                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 23                                      
REMARK   3   SOLVENT ATOMS            : 92                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 42.00                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 37.46                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 5.50240                                              
REMARK   3    B22 (A**2) : 6.51370                                              
REMARK   3    B33 (A**2) : -12.01610                                            
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) : 0.280               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 1.125               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.286               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.682               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.282               
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      : 0.927                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.873                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2477   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 3363   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 863    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 56     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 366    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2477   ; 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   : 300    ; 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   : 2884   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.009                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.04                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 2.77                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 19.66                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 2                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: { A|890 - A|982 }                                      
REMARK   3    ORIGIN FOR THE GROUP (A):   -7.5360   12.2447    6.2878           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0185 T22:   -0.0621                                    
REMARK   3     T33:   -0.0205 T12:   -0.0047                                    
REMARK   3     T13:   -0.0038 T23:    0.0014                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.6097 L22:    1.7426                                    
REMARK   3     L33:    1.8050 L12:   -0.0286                                    
REMARK   3     L13:   -0.3626 L23:   -1.2537                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:   -0.0107 S12:    0.1662 S13:    0.0603                     
REMARK   3     S21:   -0.2347 S22:    0.0360 S23:   -0.0378                     
REMARK   3     S31:    0.0360 S32:    0.1394 S33:   -0.0253                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: { A|983 - A|1177 A|1201 - A|1201 }                     
REMARK   3    ORIGIN FOR THE GROUP (A):  -12.4497   -8.3804   20.9998           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0822 T22:   -0.0787                                    
REMARK   3     T33:   -0.0085 T12:   -0.0088                                    
REMARK   3     T13:   -0.0066 T23:   -0.0070                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.8200 L22:    2.1792                                    
REMARK   3     L33:    0.5519 L12:    0.2474                                    
REMARK   3     L13:    0.0841 L23:   -0.0552                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0292 S12:    0.0166 S13:   -0.0257                     
REMARK   3     S21:   -0.0810 S22:   -0.0110 S23:    0.1204                     
REMARK   3     S31:    0.0444 S32:   -0.0040 S33:   -0.0182                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5WAL COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 29-JUN-17.                  
REMARK 100 THE DEPOSITION ID IS D_1000228679.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 15-DEC-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
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                       : BL12-2                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.979                              
REMARK 200  MONOCHROMATOR                  : SI(III)                            
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS 6M-F               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XDS                                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 11094                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.450                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 60.930                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 6.400                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.12800                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 10.7000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.45                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.54                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 6.80                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.63100                            
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: 3NZ0                                                 
REMARK 200                                                                      
REMARK 200 REMARK: THIS RODS                                                    
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 40.12                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.05                     
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       18.04850            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       53.22200            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       37.15050            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       53.22200            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       18.04850            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       37.15050            
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     GLU A  1050                                                      
REMARK 465     GLY A  1051                                                      
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    ASP A 917       73.43   -115.48                                   
REMARK 500    SER A 973     -153.55   -142.57                                   
REMARK 500    ASN A1023       44.02   -149.62                                   
REMARK 500    GLU A1059       89.93    -68.44                                   
REMARK 500    LYS A1139       14.18     59.46                                   
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 9ZS A 1201                
DBREF  5WAL A  884  1176  UNP    P29597   TYK2_HUMAN     884   1176             
SEQADV 5WAL MET A  882  UNP  P29597              EXPRESSION TAG                 
SEQADV 5WAL GLY A  883  UNP  P29597              EXPRESSION TAG                 
SEQADV 5WAL ALA A  936  UNP  P29597    CYS   936 ENGINEERED MUTATION            
SEQADV 5WAL ALA A  969  UNP  P29597    GLN   969 ENGINEERED MUTATION            
SEQADV 5WAL ALA A  971  UNP  P29597    GLU   971 ENGINEERED MUTATION            
SEQADV 5WAL ALA A  972  UNP  P29597    LYS   972 ENGINEERED MUTATION            
SEQADV 5WAL ASN A 1023  UNP  P29597    ASP  1023 ENGINEERED MUTATION            
SEQADV 5WAL ALA A 1142  UNP  P29597    CYS  1142 ENGINEERED MUTATION            
SEQADV 5WAL ARG A 1177  UNP  P29597              EXPRESSION TAG                 
SEQADV 5WAL HIS A 1178  UNP  P29597              EXPRESSION TAG                 
SEQADV 5WAL HIS A 1179  UNP  P29597              EXPRESSION TAG                 
SEQADV 5WAL HIS A 1180  UNP  P29597              EXPRESSION TAG                 
SEQADV 5WAL HIS A 1181  UNP  P29597              EXPRESSION TAG                 
SEQADV 5WAL HIS A 1182  UNP  P29597              EXPRESSION TAG                 
SEQADV 5WAL 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    9ZS  A1201      23                                                       
HETNAM     9ZS N-[2-(2,6-DICHLOROPHENYL)-1H-IMIDAZO[4,5-C]PYRIDIN-4-            
HETNAM   2 9ZS  YL]CYCLOPROPANECARBOXAMIDE                                      
FORMUL   2  9ZS    C16 H12 CL2 N4 O                                             
FORMUL   3  HOH   *92(H2 O)                                                     
HELIX    1 AA1 HIS A  893  ARG A  895  5                                   3    
HELIX    2 AA2 GLY A  937  ARG A  952  1                                  16    
HELIX    3 AA3 SER A  985  LEU A  990  1                                   6    
HELIX    4 AA4 PRO A  991  HIS A  993  5                                   3    
HELIX    5 AA5 GLY A  996  GLN A 1017  1                                  22    
HELIX    6 AA6 ALA A 1025  ARG A 1027  5                                   3    
HELIX    7 AA7 PRO A 1064  TYR A 1068  5                                   5    
HELIX    8 AA8 ALA A 1069  GLU A 1075  1                                   7    
HELIX    9 AA9 TYR A 1080  THR A 1096  1                                  17    
HELIX   10 AB1 ASP A 1099  GLN A 1102  5                                   4    
HELIX   11 AB2 SER A 1103  GLY A 1113  1                                  11    
HELIX   12 AB3 MET A 1119  ARG A 1130  1                                  12    
HELIX   13 AB4 PRO A 1141  TRP A 1152  1                                  12    
HELIX   14 AB5 GLU A 1155  ARG A 1159  5                                   5    
HELIX   15 AB6 THR A 1161  ARG A 1177  1                                  17    
SHEET    1 AA1 5 LEU A 897  GLU A 905  0                                        
SHEET    2 AA1 5 GLY A 909  TYR A 916 -1  O  LEU A 913   N  ARG A 901           
SHEET    3 AA1 5 GLU A 925  LEU A 932 -1  O  VAL A 929   N  SER A 912           
SHEET    4 AA1 5 SER A 973  GLU A 979 -1  O  MET A 978   N  ALA A 928           
SHEET    5 AA1 5 TYR A 962  ASP A 968 -1  N  LYS A 963   O  VAL A 977           
SHEET    1 AA2 2 TYR A1019  ILE A1020  0                                        
SHEET    2 AA2 2 LYS A1046  ALA A1047 -1  O  LYS A1046   N  ILE A1020           
SHEET    1 AA3 2 VAL A1029  ASN A1033  0                                        
SHEET    2 AA3 2 LEU A1036  ILE A1039 -1  O  LYS A1038   N  LEU A1030           
SHEET    1 AA4 2 TYR A1054  ARG A1056  0                                        
SHEET    2 AA4 2 LYS A1077  TYR A1079 -1  O  PHE A1078   N  TYR A1055           
SITE     1 AC1 17 ARG A 901  LEU A 903  GLY A 904  GLU A 905                    
SITE     2 AC1 17 VAL A 911  ALA A 928  ILE A 960  GLU A 979                    
SITE     3 AC1 17 TYR A 980  VAL A 981  PRO A 982  GLY A 984                    
SITE     4 AC1 17 ASN A1028  LEU A1030  GLY A1040  HOH A1302                    
SITE     5 AC1 17 HOH A1351                                                     
CRYST1   36.097   74.301  106.444  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      0.027703  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013459  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.009395        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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