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Database: PDB
Entry: 4ACG
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Original site: 4ACG 
HEADER    TRANSFERASE                             15-DEC-11   4ACG              
TITLE     GSK3B IN COMPLEX WITH INHIBITOR                                       
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: GLYCOGEN SYNTHASE KINASE-3 BETA;                           
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 SYNONYM: GSK-3 BETA, SERINE/THREONINE-PROTEIN KINASE GSK3B,;         
COMPND   5 EC: 2.7.11.1, 2.7.11.26;                                             
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 EXPRESSION_SYSTEM: TRICHOPLUSIA NI;                                  
SOURCE   6 EXPRESSION_SYSTEM_COMMON: CABBAGE LOOPER;                            
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 7111;                                       
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_VECTOR: PFASTBAC HTB                               
KEYWDS    TRANSFERASE                                                           
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    Y.XUE,M.ORMO                                                          
REVDAT   3   14-FEB-18 4ACG    1       JRNL                                     
REVDAT   2   21-NOV-12 4ACG    1       JRNL                                     
REVDAT   1   16-MAY-12 4ACG    0                                                
JRNL        AUTH   S.BERG,M.BERGH,S.HELLBERG,K.HOGDIN,Y.LO-ALFREDSSON,          
JRNL        AUTH 2 P.SODERMAN,S.VON BERG,T.WEIGELT,M.ORMO,Y.XUE,J.TUCKER,       
JRNL        AUTH 3 J.NEELISSEN,E.JERNING,Y.NILSSON,R.BHAT                       
JRNL        TITL   DISCOVERY OF NOVEL POTENT AND HIGHLY SELECTIVE GLYCOGEN      
JRNL        TITL 2 SYNTHASE KINASE-3 BETA (GSK3 BETA ) INHIBITORS FOR           
JRNL        TITL 3 ALZHEIMER'S DISEASE: DESIGN, SYNTHESIS, AND CHARACTERIZATION 
JRNL        TITL 4 OF PYRAZINES.                                                
JRNL        REF    J. MED. CHEM.                 V.  55  9107 2012              
JRNL        REFN                   ISSN 1520-4804                               
JRNL        PMID   22489897                                                     
JRNL        DOI    10.1021/JM201724M                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.60 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.11.1                                        
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) : 2.60                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.97                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.1                           
REMARK   3   NUMBER OF REFLECTIONS             : 37947                          
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)  : 0.177                          
REMARK   3   R VALUE            (WORKING SET)  : 0.175                          
REMARK   3   FREE R VALUE                      : 0.225                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 4.010                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 1520                           
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               : 19                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 2.60                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.67                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 99.06                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2752                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2302                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2641                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2261                   
REMARK   3   BIN FREE R VALUE                        : 0.3220                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.03                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 111                      
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            : 5610                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 76                                      
REMARK   3   SOLVENT ATOMS            : 485                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 54.63                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 52.24                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -13.96510                                            
REMARK   3    B22 (A**2) : -1.15270                                             
REMARK   3    B33 (A**2) : 15.11780                                             
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) : 0.291               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.340               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.240               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.310               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.236               
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 : 0.898                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 5836   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 7946   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 1986   ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 126    ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 840    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 5836   ; 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   : 750    ; 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   : 6798   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.14                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 2.94                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 19.49                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: IDEAL-DIST CONTACT TERM CONTACT SETUP.    
REMARK   3  ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY                          
REMARK   4                                                                      
REMARK   4 4ACG COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 15-DEC-11.                  
REMARK 100 THE DEPOSITION ID IS D_1290050715.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
REMARK 200  TEMPERATURE           (KELVIN) : 173                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU RU300                       
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : NULL                               
REMARK 200  DETECTOR MANUFACTURER          : NULL                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 38081                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.600                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 20.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.0                               
REMARK 200  DATA REDUNDANCY                : 6.200                              
REMARK 200  R MERGE                    (I) : 0.12000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 14.3000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.60                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.75                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 94.2                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.90                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.54000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.300                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: NULL                                                  
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 57.99                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.99                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: NULL                                     
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       40.98800            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       88.73050            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       41.94050            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       88.73050            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       40.98800            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       41.94050            
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 2560 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 31770 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -12.1 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
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   -44                                                      
REMARK 465     SER A   -43                                                      
REMARK 465     TYR A   -42                                                      
REMARK 465     TYR A   -41                                                      
REMARK 465     HIS A   -40                                                      
REMARK 465     HIS A   -39                                                      
REMARK 465     HIS A   -38                                                      
REMARK 465     HIS A   -37                                                      
REMARK 465     HIS A   -36                                                      
REMARK 465     HIS A   -35                                                      
REMARK 465     ASP A   -34                                                      
REMARK 465     TYR A   -33                                                      
REMARK 465     ASP A   -32                                                      
REMARK 465     ILE A   -31                                                      
REMARK 465     PRO A   -30                                                      
REMARK 465     THR A   -29                                                      
REMARK 465     THR A   -28                                                      
REMARK 465     GLU A   -27                                                      
REMARK 465     ASN A   -26                                                      
REMARK 465     LEU A   -25                                                      
REMARK 465     TYR A   -24                                                      
REMARK 465     PHE A   -23                                                      
REMARK 465     GLN A   -22                                                      
REMARK 465     GLY A   -21                                                      
REMARK 465     ALA A   -20                                                      
REMARK 465     MET A   -19                                                      
REMARK 465     GLY A   -18                                                      
REMARK 465     SER A   -17                                                      
REMARK 465     SER A   -16                                                      
REMARK 465     HIS A   -15                                                      
REMARK 465     HIS A   -14                                                      
REMARK 465     HIS A   -13                                                      
REMARK 465     HIS A   -12                                                      
REMARK 465     HIS A   -11                                                      
REMARK 465     HIS A   -10                                                      
REMARK 465     SER A    -9                                                      
REMARK 465     SER A    -8                                                      
REMARK 465     GLY A    -7                                                      
REMARK 465     LEU A    -6                                                      
REMARK 465     VAL A    -5                                                      
REMARK 465     PRO A    -4                                                      
REMARK 465     ARG A    -3                                                      
REMARK 465     GLY A    -2                                                      
REMARK 465     SER A    -1                                                      
REMARK 465     HIS A     0                                                      
REMARK 465     MET A     1                                                      
REMARK 465     SER A     2                                                      
REMARK 465     GLY A     3                                                      
REMARK 465     ARG A     4                                                      
REMARK 465     PRO A     5                                                      
REMARK 465     ARG A     6                                                      
REMARK 465     THR A     7                                                      
REMARK 465     THR A     8                                                      
REMARK 465     SER A     9                                                      
REMARK 465     PHE A    10                                                      
REMARK 465     ALA A    11                                                      
REMARK 465     GLU A    12                                                      
REMARK 465     SER A    13                                                      
REMARK 465     CYS A    14                                                      
REMARK 465     LYS A    15                                                      
REMARK 465     PRO A    16                                                      
REMARK 465     VAL A    17                                                      
REMARK 465     GLN A    18                                                      
REMARK 465     GLN A    19                                                      
REMARK 465     PRO A    20                                                      
REMARK 465     SER A    21                                                      
REMARK 465     ALA A    22                                                      
REMARK 465     PHE A    23                                                      
REMARK 465     GLY A    24                                                      
REMARK 465     SER A    25                                                      
REMARK 465     MET A    26                                                      
REMARK 465     LYS A    27                                                      
REMARK 465     VAL A    28                                                      
REMARK 465     SER A    29                                                      
REMARK 465     ARG A    30                                                      
REMARK 465     ASP A    31                                                      
REMARK 465     LYS A    32                                                      
REMARK 465     ASP A    33                                                      
REMARK 465     GLY A    34                                                      
REMARK 465     ALA A   386                                                      
REMARK 465     ALA A   387                                                      
REMARK 465     ALA A   388                                                      
REMARK 465     SER A   389                                                      
REMARK 465     THR A   390                                                      
REMARK 465     PRO A   391                                                      
REMARK 465     THR A   392                                                      
REMARK 465     ASN A   393                                                      
REMARK 465     ALA A   394                                                      
REMARK 465     THR A   395                                                      
REMARK 465     ALA A   396                                                      
REMARK 465     ALA A   397                                                      
REMARK 465     SER A   398                                                      
REMARK 465     ASP A   399                                                      
REMARK 465     ALA A   400                                                      
REMARK 465     ASN A   401                                                      
REMARK 465     THR A   402                                                      
REMARK 465     GLY A   403                                                      
REMARK 465     ASP A   404                                                      
REMARK 465     ARG A   405                                                      
REMARK 465     GLY A   406                                                      
REMARK 465     GLN A   407                                                      
REMARK 465     THR A   408                                                      
REMARK 465     ASN A   409                                                      
REMARK 465     ASN A   410                                                      
REMARK 465     ALA A   411                                                      
REMARK 465     ALA A   412                                                      
REMARK 465     SER A   413                                                      
REMARK 465     ALA A   414                                                      
REMARK 465     SER A   415                                                      
REMARK 465     ALA A   416                                                      
REMARK 465     SER A   417                                                      
REMARK 465     ASN A   418                                                      
REMARK 465     SER A   419                                                      
REMARK 465     THR A   420                                                      
REMARK 465     MET B   -44                                                      
REMARK 465     SER B   -43                                                      
REMARK 465     TYR B   -42                                                      
REMARK 465     TYR B   -41                                                      
REMARK 465     HIS B   -40                                                      
REMARK 465     HIS B   -39                                                      
REMARK 465     HIS B   -38                                                      
REMARK 465     HIS B   -37                                                      
REMARK 465     HIS B   -36                                                      
REMARK 465     HIS B   -35                                                      
REMARK 465     ASP B   -34                                                      
REMARK 465     TYR B   -33                                                      
REMARK 465     ASP B   -32                                                      
REMARK 465     ILE B   -31                                                      
REMARK 465     PRO B   -30                                                      
REMARK 465     THR B   -29                                                      
REMARK 465     THR B   -28                                                      
REMARK 465     GLU B   -27                                                      
REMARK 465     ASN B   -26                                                      
REMARK 465     LEU B   -25                                                      
REMARK 465     TYR B   -24                                                      
REMARK 465     PHE B   -23                                                      
REMARK 465     GLN B   -22                                                      
REMARK 465     GLY B   -21                                                      
REMARK 465     ALA B   -20                                                      
REMARK 465     MET B   -19                                                      
REMARK 465     GLY B   -18                                                      
REMARK 465     SER B   -17                                                      
REMARK 465     SER B   -16                                                      
REMARK 465     HIS B   -15                                                      
REMARK 465     HIS B   -14                                                      
REMARK 465     HIS B   -13                                                      
REMARK 465     HIS B   -12                                                      
REMARK 465     HIS B   -11                                                      
REMARK 465     HIS B   -10                                                      
REMARK 465     SER B    -9                                                      
REMARK 465     SER B    -8                                                      
REMARK 465     GLY B    -7                                                      
REMARK 465     LEU B    -6                                                      
REMARK 465     VAL B    -5                                                      
REMARK 465     PRO B    -4                                                      
REMARK 465     ARG B    -3                                                      
REMARK 465     GLY B    -2                                                      
REMARK 465     SER B    -1                                                      
REMARK 465     HIS B     0                                                      
REMARK 465     MET B     1                                                      
REMARK 465     SER B     2                                                      
REMARK 465     GLY B     3                                                      
REMARK 465     ARG B     4                                                      
REMARK 465     PRO B     5                                                      
REMARK 465     ARG B     6                                                      
REMARK 465     THR B     7                                                      
REMARK 465     THR B     8                                                      
REMARK 465     SER B     9                                                      
REMARK 465     PHE B    10                                                      
REMARK 465     ALA B    11                                                      
REMARK 465     GLU B    12                                                      
REMARK 465     SER B    13                                                      
REMARK 465     CYS B    14                                                      
REMARK 465     LYS B    15                                                      
REMARK 465     PRO B    16                                                      
REMARK 465     VAL B    17                                                      
REMARK 465     GLN B    18                                                      
REMARK 465     GLN B    19                                                      
REMARK 465     PRO B    20                                                      
REMARK 465     SER B    21                                                      
REMARK 465     ALA B    22                                                      
REMARK 465     PHE B    23                                                      
REMARK 465     GLY B    24                                                      
REMARK 465     SER B    25                                                      
REMARK 465     MET B    26                                                      
REMARK 465     LYS B    27                                                      
REMARK 465     VAL B    28                                                      
REMARK 465     SER B    29                                                      
REMARK 465     ARG B    30                                                      
REMARK 465     ASP B    31                                                      
REMARK 465     LYS B    32                                                      
REMARK 465     ASP B    33                                                      
REMARK 465     GLY B    34                                                      
REMARK 465     ALA B   386                                                      
REMARK 465     ALA B   387                                                      
REMARK 465     ALA B   388                                                      
REMARK 465     SER B   389                                                      
REMARK 465     THR B   390                                                      
REMARK 465     PRO B   391                                                      
REMARK 465     THR B   392                                                      
REMARK 465     ASN B   393                                                      
REMARK 465     ALA B   394                                                      
REMARK 465     THR B   395                                                      
REMARK 465     ALA B   396                                                      
REMARK 465     ALA B   397                                                      
REMARK 465     SER B   398                                                      
REMARK 465     ASP B   399                                                      
REMARK 465     ALA B   400                                                      
REMARK 465     ASN B   401                                                      
REMARK 465     THR B   402                                                      
REMARK 465     GLY B   403                                                      
REMARK 465     ASP B   404                                                      
REMARK 465     ARG B   405                                                      
REMARK 465     GLY B   406                                                      
REMARK 465     GLN B   407                                                      
REMARK 465     THR B   408                                                      
REMARK 465     ASN B   409                                                      
REMARK 465     ASN B   410                                                      
REMARK 465     ALA B   411                                                      
REMARK 465     ALA B   412                                                      
REMARK 465     SER B   413                                                      
REMARK 465     ALA B   414                                                      
REMARK 465     SER B   415                                                      
REMARK 465     ALA B   416                                                      
REMARK 465     SER B   417                                                      
REMARK 465     ASN B   418                                                      
REMARK 465     SER B   419                                                      
REMARK 465     THR B   420                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     GLN A 385    CA   C    O    CB   CG   CD   OE1                   
REMARK 470     GLN A 385    NE2                                                 
REMARK 470     GLN B 385    CA   C    O    CB   CG   CD   OE1                   
REMARK 470     GLN B 385    NE2                                                 
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  49       79.89    -69.02                                   
REMARK 500    ASP A  77      -79.68    -57.82                                   
REMARK 500    LYS A  91      -31.40     66.48                                   
REMARK 500    SER A 118     -160.66   -165.52                                   
REMARK 500    GLU A 121       83.67   -152.23                                   
REMARK 500    LYS A 122      -49.87   -144.13                                   
REMARK 500    ASP A 124      -26.14     70.81                                   
REMARK 500    ASP A 181       46.46   -143.54                                   
REMARK 500    ASP A 200       92.50     66.16                                   
REMARK 500    CYS A 218      136.71     82.24                                   
REMARK 500    TYR A 221      -31.68     97.40                                   
REMARK 500    MET A 284      -74.02    -83.70                                   
REMARK 500    PRO A 286       25.24    -77.07                                   
REMARK 500    GLN A 295       81.08    -63.71                                   
REMARK 500    PRO A 357     -178.67    -65.43                                   
REMARK 500    ASN A 370       76.42   -163.46                                   
REMARK 500    LYS B  91      -22.35     64.88                                   
REMARK 500    GLU B 121      -47.59    128.06                                   
REMARK 500    ASP B 181       47.50   -145.04                                   
REMARK 500    ASP B 200       92.34     67.23                                   
REMARK 500    CYS B 218      137.88     83.12                                   
REMARK 500    TYR B 221      -31.78     98.28                                   
REMARK 500    MET B 284      -73.14    -91.43                                   
REMARK 500    GLN B 295       82.00    -62.99                                   
REMARK 500    PRO B 357     -177.85    -66.83                                   
REMARK 500    ASN B 370       76.07   -164.47                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH B2124        DISTANCE =  6.04 ANGSTROMS                       
REMARK 525    HOH B2258        DISTANCE =  8.33 ANGSTROMS                       
REMARK 525    HOH B2260        DISTANCE =  6.22 ANGSTROMS                       
REMARK 525    HOH B2261        DISTANCE =  6.64 ANGSTROMS                       
REMARK 700                                                                      
REMARK 700 SHEET                                                                
REMARK 700 DETERMINATION METHOD: DSSP                                           
REMARK 700 THE SHEETS PRESENTED AS "AA" IN EACH CHAIN ON SHEET RECORDS          
REMARK 700 BELOW IS ACTUALLY AN  6-STRANDED BARREL THIS IS REPRESENTED BY       
REMARK 700 A  7-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS              
REMARK 700 ARE IDENTICAL.                                                       
REMARK 700 THE SHEETS PRESENTED AS "BA" IN EACH CHAIN ON SHEET RECORDS          
REMARK 700 BELOW IS ACTUALLY AN  6-STRANDED BARREL THIS IS REPRESENTED BY       
REMARK 700 A  7-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS              
REMARK 700 ARE IDENTICAL.                                                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 6LQ A 1385                
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 6LQ B 1385                
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1GNG   RELATED DB: PDB                                   
REMARK 900 GLYCOGEN SYNTHASE 3BETA (GSK3) COMPLEX WITH FRATTIDE PEPTIDE         
REMARK 900 RELATED ID: 1H8F   RELATED DB: PDB                                   
REMARK 900 GLYCOGEN SYNTHASE KINASE 3 BETA.                                     
REMARK 900 RELATED ID: 1I09   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF GLYCOGEN SYNTHASE KINASE-3 (GSK3B)                      
REMARK 900 RELATED ID: 1J1B   RELATED DB: PDB                                   
REMARK 900 BINARY COMPLEX STRUCTURE OF HUMAN TAU PROTEIN KINASE I WITHAMPPNP    
REMARK 900 RELATED ID: 1J1C   RELATED DB: PDB                                   
REMARK 900 BINARY COMPLEX STRUCTURE OF HUMAN TAU PROTEIN KINASE I WITHADP       
REMARK 900 RELATED ID: 1O6K   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF ACTIVATED FORM OF PKB KINASE DOMAIN S474D WITH GSK3     
REMARK 900 PEPTIDE AND AMP-PNP                                                  
REMARK 900 RELATED ID: 1O6L   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF AN ACTIVATED AKT/PROTEIN KINASE B (PKB-PIF      
REMARK 900 CHIMERA) TERNARY COMPLEX WITH AMP-PNP AND GSK3 PEPTIDE               
REMARK 900 RELATED ID: 1O9U   RELATED DB: PDB                                   
REMARK 900 GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH AXIN PEPTIDE          
REMARK 900 RELATED ID: 1PYX   RELATED DB: PDB                                   
REMARK 900 GSK-3 BETA COMPLEXED WITH AMP-PNP                                    
REMARK 900 RELATED ID: 1Q3D   RELATED DB: PDB                                   
REMARK 900 GSK-3 BETA COMPLEXED WITH STAUROSPORINE                              
REMARK 900 RELATED ID: 1Q3W   RELATED DB: PDB                                   
REMARK 900 GSK-3 BETA COMPLEXED WITH ALSTERPAULLONE                             
REMARK 900 RELATED ID: 1Q41   RELATED DB: PDB                                   
REMARK 900 GSK-3 BETA COMPLEXED WITH INDIRUBIN-3'-MONOXIME                      
REMARK 900 RELATED ID: 1Q4L   RELATED DB: PDB                                   
REMARK 900 GSK-3 BETA COMPLEXED WITH INHIBITOR I-5                              
REMARK 900 RELATED ID: 1Q5K   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 INCOMPLEXED WITH     
REMARK 900 INHIBITOR                                                            
REMARK 900 RELATED ID: 1R0E   RELATED DB: PDB                                   
REMARK 900 GLYCOGEN SYNTHASE KINASE-3 BETA IN COMPLEX WITH 3- INDOLYL-4-        
REMARK 900 ARYLMALEIMIDE INHIBITOR                                              
REMARK 900 RELATED ID: 1UV5   RELATED DB: PDB                                   
REMARK 900 GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 6- BROMOINDIRUBIN-3'- 
REMARK 900 OXIME                                                                
REMARK 900 RELATED ID: 2JDO   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH ISOQUINOLINE -5-         
REMARK 900 SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY) ETHYLAMINO) ETHYL)AMIDE      
REMARK 900 RELATED ID: 2JDR   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH THE INHIBITOR A-443654   
REMARK 900 RELATED ID: 2JLD   RELATED DB: PDB                                   
REMARK 900 EXTREMELY TIGHT BINDING OF RUTHENIUM COMPLEX TO GLYCOGEN SYNTHASE    
REMARK 900 KINASE 3                                                             
REMARK 900 RELATED ID: 2UW9   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH 4-(4- CHLORO-PHENYL)-4-  
REMARK 900 (4-(1H-PYRAZOL-4-YL)-PHENYL)- PIPERIDINE                             
REMARK 900 RELATED ID: 2X37   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF 4-(4-TERT-BUTYLBENZYL)-1-(7H-PYRROLO(2 ,3-D)PYRIMIDIN-  
REMARK 900 4-YL)PIPERIDIN-4-AMINE BOUND TO PKB                                  
REMARK 900 RELATED ID: 2X39   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF 4-AMINO-N-(4-CHLOROBENZYL)-1-(7H- PYRROLO(2,3-D)        
REMARK 900 PYRIMIDIN-4-YL)PIPERIDINE-4- CARBOXAMIDE BOUND TO PKB                
REMARK 900 RELATED ID: 2XH5   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF 4-(4-TERT-BUTYLBENZYL)-1-(7H-PYRROLO(2 ,3-D)PYRIMIDIN-  
REMARK 900 4-YL)PIPERIDIN-4-AMINE BOUND TO PKB                                  
REMARK 900 RELATED ID: 3ZRK   RELATED DB: PDB                                   
REMARK 900 IDENTIFICATION OF 2-(4-PYRIDYL)THIENOPYRIDINONES AS GSK -3BETA       
REMARK 900 INHIBITORS                                                           
REMARK 900 RELATED ID: 3ZRL   RELATED DB: PDB                                   
REMARK 900 IDENTIFICATION OF 2-(4-PYRIDYL)THIENOPYRIDINONES AS GSK -3BETA       
REMARK 900 INHIBITORS                                                           
REMARK 900 RELATED ID: 3ZRM   RELATED DB: PDB                                   
REMARK 900 IDENTIFICATION OF 2-(4-PYRIDYL)THIENOPYRIDINONES AS GSK -3BETA       
REMARK 900 INHIBITORS                                                           
REMARK 900 RELATED ID: 4ACC   RELATED DB: PDB                                   
REMARK 900 GSK3B IN COMPLEX WITH INHIBITOR                                      
REMARK 900 RELATED ID: 4ACD   RELATED DB: PDB                                   
REMARK 900 GSK3B IN COMPLEX WITH INHIBITOR                                      
REMARK 900 RELATED ID: 4ACH   RELATED DB: PDB                                   
REMARK 900 GSK3B IN COMPLEX WITH INHIBITOR                                      
DBREF  4ACG A    1   420  UNP    P49841   GSK3B_HUMAN      1    420             
DBREF  4ACG B    1   420  UNP    P49841   GSK3B_HUMAN      1    420             
SEQADV 4ACG MET A  -44  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG SER A  -43  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG TYR A  -42  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG TYR A  -41  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS A  -40  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS A  -39  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS A  -38  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS A  -37  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS A  -36  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS A  -35  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG ASP A  -34  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG TYR A  -33  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG ASP A  -32  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG ILE A  -31  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG PRO A  -30  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG THR A  -29  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG THR A  -28  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG GLU A  -27  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG ASN A  -26  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG LEU A  -25  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG TYR A  -24  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG PHE A  -23  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG GLN A  -22  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG GLY A  -21  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG ALA A  -20  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG MET A  -19  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG GLY A  -18  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG SER A  -17  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG SER A  -16  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS A  -15  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS A  -14  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS A  -13  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS A  -12  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS A  -11  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS A  -10  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG SER A   -9  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG SER A   -8  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG GLY A   -7  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG LEU A   -6  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG VAL A   -5  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG PRO A   -4  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG ARG A   -3  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG GLY A   -2  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG SER A   -1  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS A    0  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG MET B  -44  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG SER B  -43  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG TYR B  -42  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG TYR B  -41  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS B  -40  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS B  -39  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS B  -38  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS B  -37  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS B  -36  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS B  -35  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG ASP B  -34  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG TYR B  -33  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG ASP B  -32  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG ILE B  -31  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG PRO B  -30  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG THR B  -29  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG THR B  -28  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG GLU B  -27  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG ASN B  -26  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG LEU B  -25  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG TYR B  -24  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG PHE B  -23  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG GLN B  -22  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG GLY B  -21  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG ALA B  -20  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG MET B  -19  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG GLY B  -18  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG SER B  -17  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG SER B  -16  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS B  -15  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS B  -14  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS B  -13  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS B  -12  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS B  -11  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS B  -10  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG SER B   -9  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG SER B   -8  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG GLY B   -7  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG LEU B   -6  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG VAL B   -5  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG PRO B   -4  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG ARG B   -3  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG GLY B   -2  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG SER B   -1  UNP  P49841              EXPRESSION TAG                 
SEQADV 4ACG HIS B    0  UNP  P49841              EXPRESSION TAG                 
SEQRES   1 A  465  MET SER TYR TYR HIS HIS HIS HIS HIS HIS ASP TYR ASP          
SEQRES   2 A  465  ILE PRO THR THR GLU ASN LEU TYR PHE GLN GLY ALA MET          
SEQRES   3 A  465  GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY LEU          
SEQRES   4 A  465  VAL PRO ARG GLY SER HIS MET SER GLY ARG PRO ARG THR          
SEQRES   5 A  465  THR SER PHE ALA GLU SER CYS LYS PRO VAL GLN GLN PRO          
SEQRES   6 A  465  SER ALA PHE GLY SER MET LYS VAL SER ARG ASP LYS ASP          
SEQRES   7 A  465  GLY SER LYS VAL THR THR VAL VAL ALA THR PRO GLY GLN          
SEQRES   8 A  465  GLY PRO ASP ARG PRO GLN GLU VAL SER TYR THR ASP THR          
SEQRES   9 A  465  LYS VAL ILE GLY ASN GLY SER PHE GLY VAL VAL TYR GLN          
SEQRES  10 A  465  ALA LYS LEU CYS ASP SER GLY GLU LEU VAL ALA ILE LYS          
SEQRES  11 A  465  LYS VAL LEU GLN ASP LYS ARG PHE LYS ASN ARG GLU LEU          
SEQRES  12 A  465  GLN ILE MET ARG LYS LEU ASP HIS CYS ASN ILE VAL ARG          
SEQRES  13 A  465  LEU ARG TYR PHE PHE TYR SER SER GLY GLU LYS LYS ASP          
SEQRES  14 A  465  GLU VAL TYR LEU ASN LEU VAL LEU ASP TYR VAL PRO GLU          
SEQRES  15 A  465  THR VAL TYR ARG VAL ALA ARG HIS TYR SER ARG ALA LYS          
SEQRES  16 A  465  GLN THR LEU PRO VAL ILE TYR VAL LYS LEU TYR MET TYR          
SEQRES  17 A  465  GLN LEU PHE ARG SER LEU ALA TYR ILE HIS SER PHE GLY          
SEQRES  18 A  465  ILE CYS HIS ARG ASP ILE LYS PRO GLN ASN LEU LEU LEU          
SEQRES  19 A  465  ASP PRO ASP THR ALA VAL LEU LYS LEU CYS ASP PHE GLY          
SEQRES  20 A  465  SER ALA LYS GLN LEU VAL ARG GLY GLU PRO ASN VAL SER          
SEQRES  21 A  465  TYR ILE CYS SER ARG TYR TYR ARG ALA PRO GLU LEU ILE          
SEQRES  22 A  465  PHE GLY ALA THR ASP TYR THR SER SER ILE ASP VAL TRP          
SEQRES  23 A  465  SER ALA GLY CYS VAL LEU ALA GLU LEU LEU LEU GLY GLN          
SEQRES  24 A  465  PRO ILE PHE PRO GLY ASP SER GLY VAL ASP GLN LEU VAL          
SEQRES  25 A  465  GLU ILE ILE LYS VAL LEU GLY THR PRO THR ARG GLU GLN          
SEQRES  26 A  465  ILE ARG GLU MET ASN PRO ASN TYR THR GLU PHE LYS PHE          
SEQRES  27 A  465  PRO GLN ILE LYS ALA HIS PRO TRP THR LYS VAL PHE ARG          
SEQRES  28 A  465  PRO ARG THR PRO PRO GLU ALA ILE ALA LEU CYS SER ARG          
SEQRES  29 A  465  LEU LEU GLU TYR THR PRO THR ALA ARG LEU THR PRO LEU          
SEQRES  30 A  465  GLU ALA CYS ALA HIS SER PHE PHE ASP GLU LEU ARG ASP          
SEQRES  31 A  465  PRO ASN VAL LYS LEU PRO ASN GLY ARG ASP THR PRO ALA          
SEQRES  32 A  465  LEU PHE ASN PHE THR THR GLN GLU LEU SER SER ASN PRO          
SEQRES  33 A  465  PRO LEU ALA THR ILE LEU ILE PRO PRO HIS ALA ARG ILE          
SEQRES  34 A  465  GLN ALA ALA ALA SER THR PRO THR ASN ALA THR ALA ALA          
SEQRES  35 A  465  SER ASP ALA ASN THR GLY ASP ARG GLY GLN THR ASN ASN          
SEQRES  36 A  465  ALA ALA SER ALA SER ALA SER ASN SER THR                      
SEQRES   1 B  465  MET SER TYR TYR HIS HIS HIS HIS HIS HIS ASP TYR ASP          
SEQRES   2 B  465  ILE PRO THR THR GLU ASN LEU TYR PHE GLN GLY ALA MET          
SEQRES   3 B  465  GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY LEU          
SEQRES   4 B  465  VAL PRO ARG GLY SER HIS MET SER GLY ARG PRO ARG THR          
SEQRES   5 B  465  THR SER PHE ALA GLU SER CYS LYS PRO VAL GLN GLN PRO          
SEQRES   6 B  465  SER ALA PHE GLY SER MET LYS VAL SER ARG ASP LYS ASP          
SEQRES   7 B  465  GLY SER LYS VAL THR THR VAL VAL ALA THR PRO GLY GLN          
SEQRES   8 B  465  GLY PRO ASP ARG PRO GLN GLU VAL SER TYR THR ASP THR          
SEQRES   9 B  465  LYS VAL ILE GLY ASN GLY SER PHE GLY VAL VAL TYR GLN          
SEQRES  10 B  465  ALA LYS LEU CYS ASP SER GLY GLU LEU VAL ALA ILE LYS          
SEQRES  11 B  465  LYS VAL LEU GLN ASP LYS ARG PHE LYS ASN ARG GLU LEU          
SEQRES  12 B  465  GLN ILE MET ARG LYS LEU ASP HIS CYS ASN ILE VAL ARG          
SEQRES  13 B  465  LEU ARG TYR PHE PHE TYR SER SER GLY GLU LYS LYS ASP          
SEQRES  14 B  465  GLU VAL TYR LEU ASN LEU VAL LEU ASP TYR VAL PRO GLU          
SEQRES  15 B  465  THR VAL TYR ARG VAL ALA ARG HIS TYR SER ARG ALA LYS          
SEQRES  16 B  465  GLN THR LEU PRO VAL ILE TYR VAL LYS LEU TYR MET TYR          
SEQRES  17 B  465  GLN LEU PHE ARG SER LEU ALA TYR ILE HIS SER PHE GLY          
SEQRES  18 B  465  ILE CYS HIS ARG ASP ILE LYS PRO GLN ASN LEU LEU LEU          
SEQRES  19 B  465  ASP PRO ASP THR ALA VAL LEU LYS LEU CYS ASP PHE GLY          
SEQRES  20 B  465  SER ALA LYS GLN LEU VAL ARG GLY GLU PRO ASN VAL SER          
SEQRES  21 B  465  TYR ILE CYS SER ARG TYR TYR ARG ALA PRO GLU LEU ILE          
SEQRES  22 B  465  PHE GLY ALA THR ASP TYR THR SER SER ILE ASP VAL TRP          
SEQRES  23 B  465  SER ALA GLY CYS VAL LEU ALA GLU LEU LEU LEU GLY GLN          
SEQRES  24 B  465  PRO ILE PHE PRO GLY ASP SER GLY VAL ASP GLN LEU VAL          
SEQRES  25 B  465  GLU ILE ILE LYS VAL LEU GLY THR PRO THR ARG GLU GLN          
SEQRES  26 B  465  ILE ARG GLU MET ASN PRO ASN TYR THR GLU PHE LYS PHE          
SEQRES  27 B  465  PRO GLN ILE LYS ALA HIS PRO TRP THR LYS VAL PHE ARG          
SEQRES  28 B  465  PRO ARG THR PRO PRO GLU ALA ILE ALA LEU CYS SER ARG          
SEQRES  29 B  465  LEU LEU GLU TYR THR PRO THR ALA ARG LEU THR PRO LEU          
SEQRES  30 B  465  GLU ALA CYS ALA HIS SER PHE PHE ASP GLU LEU ARG ASP          
SEQRES  31 B  465  PRO ASN VAL LYS LEU PRO ASN GLY ARG ASP THR PRO ALA          
SEQRES  32 B  465  LEU PHE ASN PHE THR THR GLN GLU LEU SER SER ASN PRO          
SEQRES  33 B  465  PRO LEU ALA THR ILE LEU ILE PRO PRO HIS ALA ARG ILE          
SEQRES  34 B  465  GLN ALA ALA ALA SER THR PRO THR ASN ALA THR ALA ALA          
SEQRES  35 B  465  SER ASP ALA ASN THR GLY ASP ARG GLY GLN THR ASN ASN          
SEQRES  36 B  465  ALA ALA SER ALA SER ALA SER ASN SER THR                      
HET    6LQ  A1385      38                                                       
HET    6LQ  B1385      38                                                       
HETNAM     6LQ 2-AMINO-5-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-          
HETNAM   2 6LQ  N-[4-(PYRROLIDIN-1-YLMETHYL)PYRIDIN-3-YL]PYRIDINE-3-            
HETNAM   3 6LQ  CARBOXAMIDE                                                     
FORMUL   3  6LQ    2(C27 H33 N7 O3 S)                                           
FORMUL   5  HOH   *485(H2 O)                                                    
HELIX    1   1 ASN A   95  LYS A  103  1                                   9    
HELIX    2   2 VAL A  139  ALA A  149  1                                  11    
HELIX    3   3 PRO A  154  PHE A  175  1                                  22    
HELIX    4   4 LYS A  183  GLN A  185  5                                   3    
HELIX    5   5 ALA A  224  PHE A  229  1                                   6    
HELIX    6   6 SER A  236  GLY A  253  1                                  18    
HELIX    7   7 SER A  261  GLY A  274  1                                  14    
HELIX    8   8 THR A  277  ASN A  285  1                                   9    
HELIX    9   9 PRO A  300  PHE A  305  1                                   6    
HELIX   10  10 PRO A  310  LEU A  321  1                                  12    
HELIX   11  11 THR A  324  ARG A  328  5                                   5    
HELIX   12  12 THR A  330  ALA A  336  1                                   7    
HELIX   13  13 HIS A  337  ASP A  345  5                                   9    
HELIX   14  14 THR A  363  SER A  368  1                                   6    
HELIX   15  15 ASN A  370  PRO A  372  5                                   3    
HELIX   16  16 LEU A  373  ILE A  378  1                                   6    
HELIX   17  17 PRO A  379  ILE A  384  1                                   6    
HELIX   18  18 ASN B   95  LYS B  103  1                                   9    
HELIX   19  19 VAL B  139  ALA B  149  1                                  11    
HELIX   20  20 PRO B  154  PHE B  175  1                                  22    
HELIX   21  21 LYS B  183  GLN B  185  5                                   3    
HELIX   22  22 ALA B  224  PHE B  229  1                                   6    
HELIX   23  23 SER B  236  GLY B  253  1                                  18    
HELIX   24  24 SER B  261  GLY B  274  1                                  14    
HELIX   25  25 THR B  277  ASN B  285  1                                   9    
HELIX   26  26 PRO B  286  THR B  289  5                                   4    
HELIX   27  27 PRO B  300  PHE B  305  1                                   6    
HELIX   28  28 PRO B  310  LEU B  321  1                                  12    
HELIX   29  29 THR B  324  ARG B  328  5                                   5    
HELIX   30  30 THR B  330  ALA B  336  1                                   7    
HELIX   31  31 HIS B  337  ASP B  345  5                                   9    
HELIX   32  32 THR B  363  SER B  368  1                                   6    
HELIX   33  33 ASN B  370  PRO B  372  5                                   3    
HELIX   34  34 LEU B  373  ILE B  378  1                                   6    
SHEET    1  AA 7 THR A  38  PRO A  44  0                                        
SHEET    2  AA 7 GLN A  52  ASN A  64 -1  O  GLN A  52   N  ALA A  42           
SHEET    3  AA 7 GLY A  68  LEU A  75 -1  O  VAL A  70   N  ILE A  62           
SHEET    4  AA 7 LEU A  81  GLN A  89 -1  O  VAL A  82   N  ALA A  73           
SHEET    5  AA 7 VAL A 126  ASP A 133 -1  O  VAL A 126   N  GLN A  89           
SHEET    6  AA 7 LEU A 112  SER A 118 -1  N  ARG A 113   O  VAL A 131           
SHEET    7  AA 7 THR A  38  PRO A  44 -1  O  THR A  43   N  PHE A 115           
SHEET    1  AB 3 GLU A 137  THR A 138  0                                        
SHEET    2  AB 3 LEU A 187  ASP A 190 -1  O  LEU A 189   N  GLU A 137           
SHEET    3  AB 3 VAL A 195  LEU A 198 -1  O  VAL A 195   N  ASP A 190           
SHEET    1  AC 2 ILE A 177  CYS A 178  0                                        
SHEET    2  AC 2 LYS A 205  GLN A 206 -1  O  LYS A 205   N  CYS A 178           
SHEET    1  BA 7 THR B  38  PRO B  44  0                                        
SHEET    2  BA 7 GLN B  52  ASN B  64 -1  O  GLN B  52   N  ALA B  42           
SHEET    3  BA 7 VAL B  69  LEU B  75 -1  O  VAL B  70   N  ILE B  62           
SHEET    4  BA 7 LEU B  81  GLN B  89 -1  O  VAL B  82   N  ALA B  73           
SHEET    5  BA 7 VAL B 126  ASP B 133 -1  O  VAL B 126   N  GLN B  89           
SHEET    6  BA 7 LEU B 112  SER B 118 -1  N  ARG B 113   O  VAL B 131           
SHEET    7  BA 7 THR B  38  PRO B  44 -1  O  THR B  43   N  PHE B 115           
SHEET    1  BB 3 GLU B 137  THR B 138  0                                        
SHEET    2  BB 3 LEU B 187  ASP B 190 -1  O  LEU B 189   N  GLU B 137           
SHEET    3  BB 3 VAL B 195  LEU B 198 -1  O  VAL B 195   N  ASP B 190           
SHEET    1  BC 2 ILE B 177  CYS B 178  0                                        
SHEET    2  BC 2 LYS B 205  GLN B 206 -1  O  LYS B 205   N  CYS B 178           
CISPEP   1 GLU A  121    LYS A  122          0        -1.33                     
SITE     1 AC1 16 ILE A  62  VAL A  70  ALA A  83  LYS A  85                    
SITE     2 AC1 16 VAL A 110  LEU A 132  ASP A 133  TYR A 134                    
SITE     3 AC1 16 VAL A 135  PRO A 136  ARG A 141  GLN A 185                    
SITE     4 AC1 16 ASN A 186  LEU A 188  CYS A 199  ASP A 200                    
SITE     1 AC2 16 ILE B  62  ALA B  83  LYS B  85  VAL B 110                    
SITE     2 AC2 16 LEU B 132  ASP B 133  TYR B 134  VAL B 135                    
SITE     3 AC2 16 PRO B 136  GLU B 137  ARG B 141  GLN B 185                    
SITE     4 AC2 16 ASN B 186  LEU B 188  ASP B 200  HOH B2144                    
CRYST1   81.976   83.881  177.461  90.00  90.00  90.00 P 21 21 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      0.012199  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011922  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.005635        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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