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Database: PDB
Entry: 3BMY
LinkDB: 3BMY
Original site: 3BMY 
HEADER    CHAPERONE                               13-DEC-07   3BMY              
TITLE     DISCOVERY OF BENZISOXAZOLES AS POTENT INHIBITORS OF                   
TITLE    2 CHAPERONE HSP90                                                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HEAT SHOCK PROTEIN HSP 90-ALPHA;                           
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: N-TERMINAL DOMAIN, UNP RESIDUES 10-236;                    
COMPND   5 SYNONYM: HSP 86, RENAL CARCINOMA ANTIGEN NY-REN-38;                  
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 GENE: HSP90AA1, HSP90A, HSPC1, HSPCA;                                
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_STRAIN: BL21DE3;                                   
SOURCE   7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   8 EXPRESSION_SYSTEM_PLASMID: PET29A                                    
KEYWDS    CHAPERONE, ATP BINDING DOMAIN, ALTERNATIVE SPLICING, ATP-             
KEYWDS   2 BINDING, CYTOPLASM, NUCLEOTIDE-BINDING, PHOSPHOPROTEIN,              
KEYWDS   3 STRESS RESPONSE                                                      
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.GOPALSAMY,M.SHI,E.M.VOGAN,J.GOLAS,J.JACOB,J.JOHNSON,F.LEE,          
AUTHOR   2 R.NILAKANTAN,R.PETERSON,K.SVENSON,M.S.TAM,Y.WEN,R.CHOPRA,            
AUTHOR   3 J.ELLINGBOE,K.ARNDT,F.BOSCHELLI                                      
REVDAT   2   24-FEB-09 3BMY    1       VERSN                                    
REVDAT   1   08-JUL-08 3BMY    0                                                
JRNL        AUTH   A.GOPALSAMY,M.SHI,J.GOLAS,E.VOGAN,J.JACOB,                   
JRNL        AUTH 2 M.JOHNSON,F.LEE,R.NILAKANTAN,R.PETERSEN,K.SVENSON,           
JRNL        AUTH 3 R.CHOPRA,M.S.TAM,Y.WEN,J.ELLINGBOE,K.ARNDT,                  
JRNL        AUTH 4 F.BOSCHELLI                                                  
JRNL        TITL   DISCOVERY OF BENZISOXAZOLES AS POTENT INHIBITORS             
JRNL        TITL 2 OF CHAPERONE HEAT SHOCK PROTEIN 90.                          
JRNL        REF    J.MED.CHEM.                   V.  51   373 2008              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   18197612                                                     
JRNL        DOI    10.1021/JM701385C                                            
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.60 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE)                               
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN             
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ENGH & HUBER                                  
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.60                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 53.07                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : -3.000                         
REMARK   3   COMPLETENESS FOR RANGE        (%) : 95.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 27855                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.194                           
REMARK   3   R VALUE            (WORKING SET) : 0.194                           
REMARK   3   FREE R VALUE                     : 0.196                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.120                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1377                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 47.6390 -  3.4344    1.00        0   148  0.1869 0.1989        
REMARK   3     2  3.4344 -  2.7260    1.00        0   166  0.1834 0.1842        
REMARK   3     3  2.7260 -  2.3814    0.99        0   147  0.1854 0.1889        
REMARK   3     4  2.3814 -  2.1637    0.99        0   156  0.1876 0.1758        
REMARK   3     5  2.1637 -  2.0086    0.98        0   154  0.1843 0.1909        
REMARK   3     6  2.0086 -  1.8902    0.97        0   131  0.1978 0.1657        
REMARK   3     7  1.8902 -  1.7955    0.95        0   130  0.2030 0.2239        
REMARK   3     8  1.7955 -  1.7174    0.91        0   144  0.2273 0.2186        
REMARK   3     9  1.7174 -  1.6513    0.81        0   110  0.2408 0.2509        
REMARK   3    10  1.6513 -  1.6000    0.60     1663    91  0.2498 0.2555        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
REMARK   3   SOLVENT RADIUS     : NULL                                          
REMARK   3   SHRINKAGE RADIUS   : NULL                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.190            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 19.670           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 15.29                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 24.54                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 1.12060                                              
REMARK   3    B22 (A**2) : -2.06170                                             
REMARK   3    B33 (A**2) : -0.18400                                             
REMARK   3    B12 (A**2) : -0.00000                                             
REMARK   3    B13 (A**2) : -6.23130                                             
REMARK   3    B23 (A**2) : -0.00000                                             
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.008           NULL                                  
REMARK   3   ANGLE     :  1.109           NULL                                  
REMARK   3   CHIRALITY :   NULL           NULL                                  
REMARK   3   PLANARITY :   NULL           NULL                                  
REMARK   3   DIHEDRAL  : 17.709           NULL                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: (A) THERE IS WEAK DENSITY FOR THE         
REMARK   3  COMPOUND IN THE BINDING SITE. ALTHOUGH THE DENSITY FOR THE          
REMARK   3  CHLORO-BENZENE GROUP IS QUITE STRONG, THE DENSITY FOR THE           
REMARK   3  BENZISOXAZOLE GROUP BECOMES WEAK (APPROXIMATELY HALF OF THE         
REMARK   3  GROUP, CLOSEST TO THE CHLORO-BENZENE, IS WELL RESOLVED).            
REMARK   3  FINALLY, DENSITY FOR THE MORPHOLINE GROUP IS VERY WEAK, AND         
REMARK   3  LIKELY INDICATES SIGNIFICANT MOBILITY OF THIS GROUP. (B)            
REMARK   3  DENSITY FOR THE TERMINAL MORPOLINE GROUP RESOLVED ONLY AFTER A      
REMARK   3  RUN WITH AUTOBUSTER (WITH THE LIGAND OMITED FROM THE                
REMARK   3  STRUCTURE). A FUTHER RUN WITH THE LIGAND ROUGHLY POSITIONED         
REMARK   3  BUT OMITED FROM THE CALCULATIONS (-LPDB) PROVIDED THE DENSITY       
REMARK   3  USED TO REFINE THE POSITION OF THE LIGAND. HOWEVER, THE             
REMARK   3  REFINED GROUP B-FACTORS FOR THE LIGAND (~53) INDICATE THAT THE      
REMARK   3  LIGAND IS HIGHLY MOBILE, AND THE MODELED CONFIGURATION IS           
REMARK   3  LIKELY NOT THE SOLE CONFORMATION OF THE TAIL OF THE COMPOUND        
REMARK   4                                                                      
REMARK   4 3BMY COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK  40                                                                      
REMARK  40 MOLPROBITY STRUCTURE VALIDATION                                      
REMARK  40 PROGRAMS: MOLPROBITY  (KING, REDUCE, AND PROBE)                      
REMARK  40 AUTHORS : I.W.DAVIS,V.B.CHEN,                                        
REMARK  40         : R.M.IMMORMINO,J.J.HEADD,W.B.ARENDALL,J.M.WORD              
REMARK  40 REFERENCE : MOLPROBITY: ALL-ATOM CONTACTS AND STRUCTURE              
REMARK  40           : VALIDATION FOR PROTEINS AND NUCLEIC ACIDS                
REMARK  40           : NUCLEIC ACIDS RESEARCH. 2007;35:W375-83.                 
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 10-JAN-08.                  
REMARK 100 THE RCSB ID CODE IS RCSB045716.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 30-NOV-05                          
REMARK 200  TEMPERATURE           (KELVIN) : 93                                 
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 22-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97931                            
REMARK 200  MONOCHROMATOR                  : ROSENBAUM-ROCK MONOCHROMATOR       
REMARK 200                                   HIGH-RESOLUTION DOUBLE-CRYSTAL     
REMARK 200                                   SI(220) SAGITTAL FOCUSING          
REMARK 200  OPTICS                         : ROSENBAUM-ROCK VERTICAL            
REMARK 200                                   FOCUSING MIRROR                    
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARMOSAIC 300 MM CCD               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 27868                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.600                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 53.074                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 95.6                               
REMARK 200  DATA REDUNDANCY                : 3.700                              
REMARK 200  R MERGE                    (I) : 0.00000                            
REMARK 200  R SYM                      (I) : 0.08300                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 12.8000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.60                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.64                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 65.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 1.90                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.26100                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.040                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 43.09                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.16                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 24% PEG 1500, 20% GLYCEROL, PH 7.5,      
REMARK 280  TEMPERATURE 277K; FROZEN BY 1-STEP TRANSFER TO 18% PEG 1500,        
REMARK 280  40% GLYCEROL; VAPOR DIFFUSION, HANGING DROP                         
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,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       21.23100            
REMARK 290   SMTRY3   2  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     LYS A   224                                                      
REMARK 465     GLU A   225                                                      
REMARK 465     ARG A   226                                                      
REMARK 465     ASP A   227                                                      
REMARK 465     LYS A   228                                                      
REMARK 465     GLU A   229                                                      
REMARK 465     VAL A   230                                                      
REMARK 465     SER A   231                                                      
REMARK 465     ASP A   232                                                      
REMARK 465     ASP A   233                                                      
REMARK 465     GLU A   234                                                      
REMARK 465     ALA A   235                                                      
REMARK 465     GLU A   236                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    ARG A  87   NE  -  CZ  -  NH1 ANGL. DEV. =  -3.1 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    TYR A  38      127.31    -36.72                                   
REMARK 500    THR A  94       40.52   -105.24                                   
REMARK 500    THR A 109      -54.65   -123.20                                   
REMARK 500    ARG A 182      134.80   -175.83                                   
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 CXZ A 1                   
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3BM9   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF HSP90 N-TERMINAL DOMAIN IN COMPLEX WITH 4-              
REMARK 900 BROMO-6-(6-HYDROXYBENZO[D]ISOXAZOL-3-YL)BENZENE-1,3-DIOL             
DBREF  3BMY A   11   236  UNP    P07900   HS90A_HUMAN     10    236             
SEQADV 3BMY     A       UNP  P07900    GLU    16 DELETION                       
SEQRES   1 A  226  GLN PRO MET GLU GLU GLU VAL GLU THR PHE ALA PHE GLN          
SEQRES   2 A  226  ALA GLU ILE ALA GLN LEU MET SER LEU ILE ILE ASN THR          
SEQRES   3 A  226  PHE TYR SER ASN LYS GLU ILE PHE LEU ARG GLU LEU ILE          
SEQRES   4 A  226  SER ASN SER SER ASP ALA LEU ASP LYS ILE ARG TYR GLU          
SEQRES   5 A  226  SER LEU THR ASP PRO SER LYS LEU ASP SER GLY LYS GLU          
SEQRES   6 A  226  LEU HIS ILE ASN LEU ILE PRO ASN LYS GLN ASP ARG THR          
SEQRES   7 A  226  LEU THR ILE VAL ASP THR GLY ILE GLY MET THR LYS ALA          
SEQRES   8 A  226  ASP LEU ILE ASN ASN LEU GLY THR ILE ALA LYS SER GLY          
SEQRES   9 A  226  THR LYS ALA PHE MET GLU ALA LEU GLN ALA GLY ALA ASP          
SEQRES  10 A  226  ILE SER MET ILE GLY GLN PHE GLY VAL GLY PHE TYR SER          
SEQRES  11 A  226  ALA TYR LEU VAL ALA GLU LYS VAL THR VAL ILE THR LYS          
SEQRES  12 A  226  HIS ASN ASP ASP GLU GLN TYR ALA TRP GLU SER SER ALA          
SEQRES  13 A  226  GLY GLY SER PHE THR VAL ARG THR ASP THR GLY GLU PRO          
SEQRES  14 A  226  MET GLY ARG GLY THR LYS VAL ILE LEU HIS LEU LYS GLU          
SEQRES  15 A  226  ASP GLN THR GLU TYR LEU GLU GLU ARG ARG ILE LYS GLU          
SEQRES  16 A  226  ILE VAL LYS LYS HIS SER GLN PHE ILE GLY TYR PRO ILE          
SEQRES  17 A  226  THR LEU PHE VAL GLU LYS GLU ARG ASP LYS GLU VAL SER          
SEQRES  18 A  226  ASP ASP GLU ALA GLU                                          
HET    CXZ  A   1      27                                                       
HETNAM     CXZ 4-CHLORO-6-{5-[(2-MORPHOLIN-4-YLETHYL)AMINO]-1,2-                
HETNAM   2 CXZ  BENZISOXAZOL-3-YL}BENZENE-1,3-DIOL                              
FORMUL   2  CXZ    C19 H20 CL N3 O4                                             
FORMUL   3  HOH   *199(H2 O)                                                    
HELIX    1   1 GLN A   23  THR A   36  1                                  14    
HELIX    2   2 GLU A   42  ASP A   66  1                                  25    
HELIX    3   3 PRO A   67  ASP A   71  5                                   5    
HELIX    4   4 THR A   99  THR A  109  1                                  11    
HELIX    5   5 ALA A  111  ALA A  124  1                                  14    
HELIX    6   6 ASP A  127  GLY A  135  5                                   9    
HELIX    7   7 VAL A  136  LEU A  143  5                                   8    
HELIX    8   8 GLU A  192  LEU A  198  5                                   7    
HELIX    9   9 GLU A  199  GLN A  212  1                                  14    
SHEET    1   A 8 GLU A  18  ALA A  21  0                                        
SHEET    2   A 8 SER A 169  THR A 174 -1  O  PHE A 170   N  PHE A  20           
SHEET    3   A 8 GLN A 159  SER A 164 -1  N  ALA A 161   O  ARG A 173           
SHEET    4   A 8 ALA A 145  LYS A 153 -1  N  VAL A 150   O  TRP A 162           
SHEET    5   A 8 GLY A 183  LEU A 190 -1  O  ILE A 187   N  THR A 149           
SHEET    6   A 8 THR A  88  ASP A  93 -1  N  ILE A  91   O  VAL A 186           
SHEET    7   A 8 ILE A  78  ASN A  83 -1  N  ASN A  79   O  VAL A  92           
SHEET    8   A 8 ILE A 218  LEU A 220  1  O  THR A 219   N  LEU A  80           
CISPEP   1 GLN A   11    PRO A   12          0        -7.82                     
SITE     1 AC1 13 LEU A  48  ASN A  51  ASP A  54  ALA A  55                    
SITE     2 AC1 13 LYS A  58  ASP A  93  ILE A  96  GLY A  97                    
SITE     3 AC1 13 MET A  98  PHE A 138  THR A 184  HOH A 292                    
SITE     4 AC1 13 HOH A 389                                                     
CRYST1   48.721   42.462   54.333  90.00 102.22  90.00 P 1 21 1      2          
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      0.020525  0.000000  0.004444        0.00000                         
SCALE2      0.000000  0.023550  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.018831        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system