GenomeNet

Database: PDB
Entry: 4QYY
LinkDB: 4QYY
Original site: 4QYY 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       26-JUL-14   4QYY              
TITLE     DISCOVERY OF NOVEL, DUAL MECHANISM ERK INHIBITORS BY AFFINITY         
TITLE    2 SELECTION SCREENING OF AN INACTIVE KINASE STATE                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: MITOGEN-ACTIVATED PROTEIN KINASE 1;                        
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: MAP KINASE 1, MAPK 1, ERT1, EXTRACELLULAR SIGNAL-REGULATED  
COMPND   5 KINASE 2, ERK-2, MAP KINASE ISOFORM P42, P42-MAPK, MITOGEN-ACTIVATED 
COMPND   6 PROTEIN KINASE 2, MAP KINASE 2, MAPK 2;                              
COMPND   7 EC: 2.7.11.24;                                                       
COMPND   8 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS;                              
SOURCE   3 ORGANISM_COMMON: BROWN RAT,RAT,RATS;                                 
SOURCE   4 ORGANISM_TAXID: 10116;                                               
SOURCE   5 GENE: MAPK1, ERK2, MAPK, PRKM1;                                      
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3);                                
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID                               
KEYWDS    TRANSFERASE, SERINE/THREONINE-PROTEIN KINASE, MAP KINASE,             
KEYWDS   2 TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX                            
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    Y.DENG,G.W.SHIPPS,A.COOPER,J.M.ENGLISH,D.A.ANNIS,D.CARR,Y.NAN,T.WANG, 
AUTHOR   2 Y.H.ZHU,C.CHUANG,P.DAYANANTH,A.W.HRUZA,L.XIAO,W.JIN,P.KIRSCHMEIER,   
AUTHOR   3 W.T.WINDSOR,A.A.SAMATAR                                              
REVDAT   2   17-DEC-14 4QYY    1       JRNL                                     
REVDAT   1   12-NOV-14 4QYY    0                                                
JRNL        AUTH   Y.DENG,G.W.SHIPPS,A.COOPER,J.M.ENGLISH,D.A.ANNIS,D.CARR,     
JRNL        AUTH 2 Y.NAN,T.WANG,H.Y.ZHU,C.C.CHUANG,P.DAYANANTH,A.W.HRUZA,       
JRNL        AUTH 3 L.XIAO,W.JIN,P.KIRSCHMEIER,W.T.WINDSOR,A.A.SAMATAR           
JRNL        TITL   DISCOVERY OF NOVEL, DUAL MECHANISM ERK INHIBITORS BY         
JRNL        TITL 2 AFFINITY SELECTION SCREENING OF AN INACTIVE KINASE.          
JRNL        REF    J.MED.CHEM.                   V.  57  8817 2014              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   25313996                                                     
JRNL        DOI    10.1021/JM500847M                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.65 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.11.4                                        
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) : 1.65                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 29.88                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 97.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 49215                          
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)  : 0.229                          
REMARK   3   R VALUE            (WORKING SET)  : 0.228                          
REMARK   3   FREE R VALUE                      : 0.259                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.010                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 2464                           
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               : 20                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.65                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 1.69                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 97.60                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 3380                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2584                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 3216                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2576                   
REMARK   3   BIN FREE R VALUE                        : 0.2741                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.85                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 164                      
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            : 2757                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 49                                      
REMARK   3   SOLVENT ATOMS            : 188                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 24.19                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 32.03                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -1.71520                                             
REMARK   3    B22 (A**2) : 0.10470                                              
REMARK   3    B33 (A**2) : 1.61050                                              
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) : 0.215               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : NULL                
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : NULL                
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.128               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : NULL                
REMARK   3                                                                      
REMARK   3   REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797                
REMARK   3               CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601     
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.915                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.907                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 5667   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 10247  ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 1262   ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 73     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 834    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 5667   ; 20.000 ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : NULL   ; NULL   ; NULL                
REMARK   3    IMPROPER TORSIONS         : 3      ; 0.000  ; HARMONIC            
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 367    ; 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   : 6315   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.04                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.63                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 15.17                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 1                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: { A|13 - A|353 A|401 - A|404 A|601 - A|788 }           
REMARK   3    ORIGIN FOR THE GROUP (A):   52.9821   19.0412   19.4617           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0482 T22:   -0.0769                                    
REMARK   3     T33:   -0.0711 T12:    0.0106                                    
REMARK   3     T13:   -0.0041 T23:   -0.0019                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.2063 L22:    0.7987                                    
REMARK   3     L33:    0.9119 L12:   -0.5050                                    
REMARK   3     L13:   -0.4974 L23:    0.0852                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0690 S12:    0.2118 S13:   -0.0808                     
REMARK   3     S21:   -0.0470 S22:   -0.0809 S23:    0.1003                     
REMARK   3     S31:   -0.0307 S32:   -0.0917 S33:    0.0119                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4QYY COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 14-AUG-14.                  
REMARK 100 THE RCSB ID CODE IS RCSB086689.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 14-SEP-04                          
REMARK 200  TEMPERATURE           (KELVIN) : 95                                 
REMARK 200  PH                             : 6.4                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
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 FR-E SUPERBRIGHT            
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : OSMIC                              
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS IV++                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 49215                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.650                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 29.880                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 1.700                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 97.6                               
REMARK 200  DATA REDUNDANCY                : 5.900                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.08300                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 18.6000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.65                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.71                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 92.4                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.60200                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.700                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: MOLREP                                                
REMARK 200 STARTING MODEL: 1ERK                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 49.58                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.44                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1M MES, PH 6.4, 2.0M AMMONIUM          
REMARK 280  SULFATE, 5% PEG 400, 0.5% DMSO, 1% GLYEROL, 0.0005M OLOMOUCINE,     
REMARK 280  10 DAY SOAK WITH NEW COMPOUND, VAPOR DIFFUSION, HANGING DROP,       
REMARK 280  TEMPERATURE 277K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 2                        
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z                                                 
REMARK 290       3555   -X+1/2,Y+1/2,-Z                                         
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        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000       35.60100            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       45.70450            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       35.60100            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       45.70450            
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     ALA A    -6                                                      
REMARK 465     HIS A    -5                                                      
REMARK 465     HIS A    -4                                                      
REMARK 465     HIS A    -3                                                      
REMARK 465     HIS A    -2                                                      
REMARK 465     HIS A    -1                                                      
REMARK 465     HIS A     0                                                      
REMARK 465     MET A     1                                                      
REMARK 465     ALA A     2                                                      
REMARK 465     ALA A     3                                                      
REMARK 465     ALA A     4                                                      
REMARK 465     ALA A     5                                                      
REMARK 465     ALA A     6                                                      
REMARK 465     ALA A     7                                                      
REMARK 465     GLY A     8                                                      
REMARK 465     PRO A     9                                                      
REMARK 465     GLU A    10                                                      
REMARK 465     MET A    11                                                      
REMARK 465     VAL A    12                                                      
REMARK 465     PHE A   329                                                      
REMARK 465     ASP A   330                                                      
REMARK 465     MET A   331                                                      
REMARK 465     GLU A   332                                                      
REMARK 465     PRO A   354                                                      
REMARK 465     GLY A   355                                                      
REMARK 465     TYR A   356                                                      
REMARK 465     ARG A   357                                                      
REMARK 465     SER A   358                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    MET A 291   SD    MET A 291   CE     -0.401                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    VAL A  16      122.52    125.40                                   
REMARK 500    ASN A  25       80.57     56.14                                   
REMARK 500    LYS A  46      -65.18     68.41                                   
REMARK 500    THR A 108     -169.20   -160.13                                   
REMARK 500    ASP A 147       42.37   -152.84                                   
REMARK 500    ASP A 165       86.57     70.00                                   
REMARK 500    ASP A 173       68.74   -152.77                                   
REMARK 500    ASN A 199       12.18   -164.20                                   
REMARK 500    ILE A 254      -63.84     75.52                                   
REMARK 500    LEU A 292       43.40    -95.99                                   
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 3G7 A 401                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 402                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 403                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 404                 
DBREF  4QYY A    1   358  UNP    P63086   MK01_RAT         1    358             
SEQADV 4QYY ALA A   -6  UNP  P63086              EXPRESSION TAG                 
SEQADV 4QYY HIS A   -5  UNP  P63086              EXPRESSION TAG                 
SEQADV 4QYY HIS A   -4  UNP  P63086              EXPRESSION TAG                 
SEQADV 4QYY HIS A   -3  UNP  P63086              EXPRESSION TAG                 
SEQADV 4QYY HIS A   -2  UNP  P63086              EXPRESSION TAG                 
SEQADV 4QYY HIS A   -1  UNP  P63086              EXPRESSION TAG                 
SEQADV 4QYY HIS A    0  UNP  P63086              EXPRESSION TAG                 
SEQRES   1 A  365  ALA HIS HIS HIS HIS HIS HIS MET ALA ALA ALA ALA ALA          
SEQRES   2 A  365  ALA GLY PRO GLU MET VAL ARG GLY GLN VAL PHE ASP VAL          
SEQRES   3 A  365  GLY PRO ARG TYR THR ASN LEU SER TYR ILE GLY GLU GLY          
SEQRES   4 A  365  ALA TYR GLY MET VAL CYS SER ALA TYR ASP ASN LEU ASN          
SEQRES   5 A  365  LYS VAL ARG VAL ALA ILE LYS LYS ILE SER PRO PHE GLU          
SEQRES   6 A  365  HIS GLN THR TYR CYS GLN ARG THR LEU ARG GLU ILE LYS          
SEQRES   7 A  365  ILE LEU LEU ARG PHE ARG HIS GLU ASN ILE ILE GLY ILE          
SEQRES   8 A  365  ASN ASP ILE ILE ARG ALA PRO THR ILE GLU GLN MET LYS          
SEQRES   9 A  365  ASP VAL TYR ILE VAL GLN ASP LEU MET GLU THR ASP LEU          
SEQRES  10 A  365  TYR LYS LEU LEU LYS THR GLN HIS LEU SER ASN ASP HIS          
SEQRES  11 A  365  ILE CYS TYR PHE LEU TYR GLN ILE LEU ARG GLY LEU LYS          
SEQRES  12 A  365  TYR ILE HIS SER ALA ASN VAL LEU HIS ARG ASP LEU LYS          
SEQRES  13 A  365  PRO SER ASN LEU LEU LEU ASN THR THR CYS ASP LEU LYS          
SEQRES  14 A  365  ILE CYS ASP PHE GLY LEU ALA ARG VAL ALA ASP PRO ASP          
SEQRES  15 A  365  HIS ASP HIS THR GLY PHE LEU THR GLU TYR VAL ALA THR          
SEQRES  16 A  365  ARG TRP TYR ARG ALA PRO GLU ILE MET LEU ASN SER LYS          
SEQRES  17 A  365  GLY TYR THR LYS SER ILE ASP ILE TRP SER VAL GLY CYS          
SEQRES  18 A  365  ILE LEU ALA GLU MET LEU SER ASN ARG PRO ILE PHE PRO          
SEQRES  19 A  365  GLY LYS HIS TYR LEU ASP GLN LEU ASN HIS ILE LEU GLY          
SEQRES  20 A  365  ILE LEU GLY SER PRO SER GLN GLU ASP LEU ASN CYS ILE          
SEQRES  21 A  365  ILE ASN LEU LYS ALA ARG ASN TYR LEU LEU SER LEU PRO          
SEQRES  22 A  365  HIS LYS ASN LYS VAL PRO TRP ASN ARG LEU PHE PRO ASN          
SEQRES  23 A  365  ALA ASP SER LYS ALA LEU ASP LEU LEU ASP LYS MET LEU          
SEQRES  24 A  365  THR PHE ASN PRO HIS LYS ARG ILE GLU VAL GLU GLN ALA          
SEQRES  25 A  365  LEU ALA HIS PRO TYR LEU GLU GLN TYR TYR ASP PRO SER          
SEQRES  26 A  365  ASP GLU PRO ILE ALA GLU ALA PRO PHE LYS PHE ASP MET          
SEQRES  27 A  365  GLU LEU ASP ASP LEU PRO LYS GLU LYS LEU LYS GLU LEU          
SEQRES  28 A  365  ILE PHE GLU GLU THR ALA ARG PHE GLN PRO GLY TYR ARG          
SEQRES  29 A  365  SER                                                          
HET    3G7  A 401      34                                                       
HET    SO4  A 402       5                                                       
HET    SO4  A 403       5                                                       
HET    SO4  A 404       5                                                       
HETNAM     3G7 (3R)-1-{2-[4-(4-ACETYLPHENYL)PIPERAZIN-1-YL]-2-                  
HETNAM   2 3G7  OXOETHYL}-N-(3-CHLORO-4-HYDROXYPHENYL)PYRROLIDINE-3-            
HETNAM   3 3G7  CARBOXAMIDE                                                     
HETNAM     SO4 SULFATE ION                                                      
FORMUL   2  3G7    C25 H29 CL N4 O4                                             
FORMUL   3  SO4    3(O4 S 2-)                                                   
FORMUL   6  HOH   *188(H2 O)                                                    
HELIX    1   1 HIS A   59  PHE A   76  1                                  18    
HELIX    2   2 LEU A  110  GLN A  117  1                                   8    
HELIX    3   3 SER A  120  ALA A  141  1                                  22    
HELIX    4   4 LYS A  149  SER A  151  5                                   3    
HELIX    5   5 ASP A  173  ASP A  177  5                                   5    
HELIX    6   6 THR A  188  ALA A  193  5                                   6    
HELIX    7   7 PRO A  194  ASN A  199  1                                   6    
HELIX    8   8 LYS A  205  ASN A  222  1                                  18    
HELIX    9   9 HIS A  230  GLY A  243  1                                  14    
HELIX   10  10 SER A  246  CYS A  252  1                                   7    
HELIX   11  11 ASN A  255  LEU A  265  1                                  11    
HELIX   12  12 PRO A  272  PHE A  277  1                                   6    
HELIX   13  13 ASP A  281  LEU A  292  1                                  12    
HELIX   14  14 GLU A  301  ALA A  307  1                                   7    
HELIX   15  15 HIS A  308  GLU A  312  5                                   5    
HELIX   16  16 ASP A  316  GLU A  320  5                                   5    
HELIX   17  17 PRO A  337  ALA A  350  1                                  14    
HELIX   18  18 ARG A  351  GLN A  353  5                                   3    
SHEET    1   A 5 TYR A  23  GLY A  32  0                                        
SHEET    2   A 5 GLY A  35  ASP A  42 -1  O  TYR A  41   N  THR A  24           
SHEET    3   A 5 ARG A  48  ILE A  54 -1  O  VAL A  49   N  ALA A  40           
SHEET    4   A 5 VAL A  99  ASP A 104 -1  O  GLN A 103   N  ALA A  50           
SHEET    5   A 5 ASP A  86  ILE A  88 -1  N  ASP A  86   O  VAL A 102           
SHEET    1   B 3 THR A 108  ASP A 109  0                                        
SHEET    2   B 3 LEU A 153  LEU A 155 -1  O  LEU A 155   N  THR A 108           
SHEET    3   B 3 LEU A 161  ILE A 163 -1  O  LYS A 162   N  LEU A 154           
SHEET    1   C 2 VAL A 143  LEU A 144  0                                        
SHEET    2   C 2 ARG A 170  VAL A 171 -1  O  ARG A 170   N  LEU A 144           
CISPEP   1 GLY A   20    PRO A   21          0        -0.36                     
SITE     1 AC1 15 ALA A  33  TYR A  34  ALA A  50  LYS A  52                    
SITE     2 AC1 15 ILE A  54  TYR A  62  GLU A  69  GLN A 103                    
SITE     3 AC1 15 ASP A 104  LEU A 105  MET A 106  LEU A 154                    
SITE     4 AC1 15 ASP A 165  GLY A 167  HOH A 766                               
SITE     1 AC2  6 TYR A 185  ARG A 189  ARG A 192  TYR A 231                    
SITE     2 AC2  6 HOH A 722  HOH A 731                                          
SITE     1 AC3  6 ASN A 121  GLY A 180  LYS A 257  HOH A 637                    
SITE     2 AC3  6 HOH A 644  HOH A 708                                          
SITE     1 AC4  3 GLN A  64  ARG A  65  LEU A 168                               
CRYST1   71.202   91.409   63.316  90.00  90.00  90.00 P 21 21 2     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      0.014045  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.010940  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.015794        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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