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Database: PDB
Entry: 3R91
LinkDB: 3R91
Original site: 3R91 
HEADER    CHAPERONE/CHAPERONE INHIBITOR           24-MAR-11   3R91              
TITLE     MACROCYCLIC LACTAMS AS POTENT HSP90 INHIBITORS WITH EXCELLENT TUMOR   
TITLE    2 EXPOSURE AND EXTENDED BIOMARKER ACTIVITY.                            
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: HEAT SHOCK 86 KDA, HSP 86, HSP86, RENAL CARCINOMA ANTIGEN   
COMPND   6 NY-REN-38;                                                           
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: HSP90A, HSP90AA1, HSPC1, HSPCA;                                
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET28A                                    
KEYWDS    CHAPERONE, ATP BINDING DOMAIN, ATP-BINDING, NUCLEOTIDE-BINDING,       
KEYWDS   2 PHOSPHOPROTEIN, STRESS RESPONSE, CHAPERONE-CHAPERONE INHIBITOR       
KEYWDS   3 COMPLEX                                                              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.W.ZAPF,J.D.BLOOM,J.L.MCBEAN,R.G.DUSHIN,T.NITTOLI,M.OTTENG,          
AUTHOR   2 C.INGALLS,J.M.GOLAS,H.LIU,J.LUCAS,F.BOSCHELLI,E.VOGAN,Y.HU,J.I.LEVIN 
REVDAT   2   01-JUN-11 3R91    1       JRNL                                     
REVDAT   1   11-MAY-11 3R91    0                                                
JRNL        AUTH   C.W.ZAPF,J.D.BLOOM,J.L.MCBEAN,R.G.DUSHIN,T.NITTOLI,M.OTTENG, 
JRNL        AUTH 2 C.INGALLS,J.M.GOLAS,H.LIU,J.LUCAS,F.BOSCHELLI,Y.HU,E.VOGAN,  
JRNL        AUTH 3 J.I.LEVIN                                                    
JRNL        TITL   MACROCYCLIC LACTAMS AS POTENT HSP90 INHIBITORS WITH          
JRNL        TITL 2 EXCELLENT TUMOR EXPOSURE AND EXTENDED BIOMARKER ACTIVITY.    
JRNL        REF    BIOORG.MED.CHEM.LETT.         V.  21  3411 2011              
JRNL        REFN                   ISSN 0960-894X                               
JRNL        PMID   21515049                                                     
JRNL        DOI    10.1016/J.BMCL.2011.03.112                                   
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.58 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 : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.58                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 27.65                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 0.010                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 75.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 30881                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.187                           
REMARK   3   R VALUE            (WORKING SET) : 0.186                           
REMARK   3   FREE R VALUE                     : 0.199                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.150                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1589                            
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 27.6524 -  3.5095    0.97     3612   182  0.1632 0.1564        
REMARK   3     2  3.5095 -  2.7865    0.95     3434   180  0.1818 0.2093        
REMARK   3     3  2.7865 -  2.4345    0.91     3230   179  0.2018 0.2143        
REMARK   3     4  2.4345 -  2.2120    0.90     3149   181  0.1919 0.2081        
REMARK   3     5  2.2120 -  2.0535    0.92     3268   168  0.1769 0.1841        
REMARK   3     6  2.0535 -  1.9325    0.84     2971   164  0.1864 0.1906        
REMARK   3     7  1.9325 -  1.8357    0.68     2384   128  0.2090 0.2515        
REMARK   3     8  1.8357 -  1.7558    0.65     2254   126  0.2185 0.2613        
REMARK   3     9  1.7558 -  1.6882    0.62     2155   122  0.2291 0.2580        
REMARK   3    10  1.6882 -  1.6300    0.49     1690    99  0.2382 0.2342        
REMARK   3    11  1.6300 -  1.5790    0.33     1145    60  0.2582 0.2985        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : 0.36                                          
REMARK   3   B_SOL              : 39.77                                         
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.180            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 21.140           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 19.38                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -4.42540                                             
REMARK   3    B22 (A**2) : 1.15970                                              
REMARK   3    B33 (A**2) : -1.22670                                             
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  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      :  0.006           1688                                  
REMARK   3   ANGLE     :  1.009           2284                                  
REMARK   3   CHIRALITY :  0.070            258                                  
REMARK   3   PLANARITY :  0.004            290                                  
REMARK   3   DIHEDRAL  : 14.412            615                                  
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: NULL                                      
REMARK   4                                                                      
REMARK   4 3R91 COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-APR-11.                  
REMARK 100 THE RCSB ID CODE IS RCSB064641.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 29-MAY-08                          
REMARK 200  TEMPERATURE           (KELVIN) : 93                                 
REMARK 200  PH                             : 7.5                                
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                  : OSMIC MIRRORS                      
REMARK 200  OPTICS                         : MIRRORS                            
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU SATURN 92                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 30881                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.579                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 27.650                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 75.2                               
REMARK 200  DATA REDUNDANCY                : 7.500                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.05200                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 27.4000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.58                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.62                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 44.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 1.30                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.38900                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.350                              
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: PDB ENTRY 3BM9                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 57.74                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.91                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 22% PEG3350, 0.175 M MAGNESIUM           
REMARK 280  NITRATE, PH 7.5, TEMPERATURE 277K; FROZEN BY 1-STEP TRANSFER TO     
REMARK 280  25% GLYCEROL, 17% PEG3350, 0.13M MAGNESIUM NITRATE, VAPOR           
REMARK 280  DIFFUSION, HANGING DROP                                             
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 2 2 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,Y,-Z                                                 
REMARK 290       4555   X,-Y,-Z                                                 
REMARK 290       5555   X+1/2,Y+1/2,Z+1/2                                       
REMARK 290       6555   -X+1/2,-Y+1/2,Z+1/2                                     
REMARK 290       7555   -X+1/2,Y+1/2,-Z+1/2                                     
REMARK 290       8555   X+1/2,-Y+1/2,-Z+1/2                                     
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        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000       33.52100            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       45.12500            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       48.89850            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       33.52100            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       45.12500            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       48.89850            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       33.52100            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       45.12500            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       48.89850            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       33.52100            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       45.12500            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       48.89850            
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 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 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375      HOH A 472  LIES ON A SPECIAL POSITION.                          
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     GLN A    11                                                      
REMARK 465     PRO A    12                                                      
REMARK 465     MET A    13                                                      
REMARK 465     GLU A    14                                                      
REMARK 465     GLU A    15                                                      
REMARK 465     GLU A    16                                                      
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: 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      110.44   -160.24                                   
REMARK 500    ALA A 166     -147.15     67.88                                   
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 A 306        DISTANCE =  5.97 ANGSTROMS                       
REMARK 525    HOH A 307        DISTANCE =  5.38 ANGSTROMS                       
REMARK 525    HOH A 494        DISTANCE =  5.50 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 06H A 1                   
DBREF  3R91 A   11   236  UNP    P07900   HS90A_HUMAN     10    236             
SEQADV 3R91     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    06H  A   1      32                                                       
HETNAM     06H (6S)-4,6,15,15,18-PENTAMETHYL-5,17-DIOXO-2,3,4,5,6,7,            
HETNAM   2 06H  14,15,16,17-DECAHYDRO-1H-12,8-(METHENO)[1,4,                    
HETNAM   3 06H  9]TRIAZACYCLOTETRADECINO[9,8-A]INDOLE-9-CARBOXAMIDE             
FORMUL   2  06H    C25 H32 N4 O3                                                
FORMUL   3  HOH   *310(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  ASN A  105  1                                   7    
HELIX    5   5 ASN A  105  ALA A  124  1                                  20    
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 GLN A  194  LEU A  198  5                                   5    
HELIX    9   9 GLU A  199  SER A  211  1                                  13    
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  ILE A  81   O  THR A  90           
SHEET    8   A 8 ILE A 218  LEU A 220  1  O  THR A 219   N  LEU A  80           
SITE     1 AC1 15 ASN A  51  SER A  52  ALA A  55  LYS A  58                    
SITE     2 AC1 15 ASP A  93  ILE A  96  MET A  98  LEU A 107                    
SITE     3 AC1 15 TYR A 139  TRP A 162  THR A 184  HOH A 311                    
SITE     4 AC1 15 HOH A 320  HOH A 450  HOH A 459                               
CRYST1   67.042   90.250   97.797  90.00  90.00  90.00 I 2 2 2       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      0.014916  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011080  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010225        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system