GenomeNet

Database: PDB
Entry: 3NTO
LinkDB: 3NTO
Original site: 3NTO 
HEADER    OXIDOREDUCTASE                          05-JUL-10   3NTO              
TITLE     CRYSTAL STRUCTURE OF K97V MUTANT MYO-INOSITOL DEHYDROGENASE FROM      
TITLE    2 BACILLUS SUBTILIS                                                    
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: INOSITOL 2-DEHYDROGENASE/D-CHIRO-INOSITOL 3-DEHYDROGENASE; 
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: MYO-INOSITOL 2-DEHYDROGENASE/D-CHIRO-INOSITOL 3-            
COMPND   5 DEHYDROGENASE, MI 2-DEHYDROGENASE/DCI 3-DEHYDROGENASE;               
COMPND   6 EC: 1.1.1.18;                                                        
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS;                              
SOURCE   3 ORGANISM_TAXID: 1423;                                                
SOURCE   4 GENE: BSU39700, E83G, IDH, IOLG, NP_391849.2;                        
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 511693;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: ROSETTA;                                   
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PHISTEV                                   
KEYWDS    K97V MUTANT, BSIDH, OXIDOREDUCTASE, N-TERMINAL ROSSMANN FOLD DOMAIN,  
KEYWDS   2 GLYCERALDEHYDE-3-PHOSPHATE LIKE C-TERMINAL DOMAIN                    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    K.E.VAN STRAATEN,D.R.J.PALMER,D.A.R.SANDERS                           
REVDAT   4   27-DEC-23 3NTO    1       REMARK SEQADV                            
REVDAT   3   08-NOV-17 3NTO    1       REMARK                                   
REVDAT   2   01-DEC-10 3NTO    1       JRNL                                     
REVDAT   1   15-SEP-10 3NTO    0                                                
JRNL        AUTH   K.E.VAN STRAATEN,H.ZHENG,D.R.PALMER,D.A.SANDERS              
JRNL        TITL   STRUCTURAL INVESTIGATION OF MYO-INOSITOL DEHYDROGENASE FROM  
JRNL        TITL 2 BACILLUS SUBTILIS: IMPLICATIONS FOR CATALYTIC MECHANISM AND  
JRNL        TITL 3 INOSITOL DEHYDROGENASE SUBFAMILY CLASSIFICATION.             
JRNL        REF    BIOCHEM.J.                    V. 432   237 2010              
JRNL        REFN                   ISSN 0264-6021                               
JRNL        PMID   20809899                                                     
JRNL        DOI    10.1042/BJ20101079                                           
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.91 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.6.1_357                                     
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.91                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.67                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.990                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 31217                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.170                           
REMARK   3   R VALUE            (WORKING SET) : 0.168                           
REMARK   3   FREE R VALUE                     : 0.209                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1561                            
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 19.6715 -  4.1089    0.99     3124   164  0.1583 0.2002        
REMARK   3     2  4.1089 -  3.2662    1.00     3016   159  0.1517 0.1810        
REMARK   3     3  3.2662 -  2.8548    1.00     3022   159  0.1745 0.2183        
REMARK   3     4  2.8548 -  2.5944    1.00     2999   158  0.1704 0.2039        
REMARK   3     5  2.5944 -  2.4088    1.00     2964   156  0.1692 0.2000        
REMARK   3     6  2.4088 -  2.2670    1.00     2984   157  0.1734 0.2243        
REMARK   3     7  2.2670 -  2.1536    1.00     2981   157  0.1681 0.2465        
REMARK   3     8  2.1536 -  2.0600    1.00     2956   155  0.1708 0.1937        
REMARK   3     9  2.0600 -  1.9807    1.00     2964   156  0.1742 0.2303        
REMARK   3    10  1.9807 -  1.9124    0.90     2646   140  0.1931 0.2264        
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              : 0.38                                          
REMARK   3   B_SOL              : 41.72                                         
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.230            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 19.650           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 27.56                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 25.62                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 13.20930                                             
REMARK   3    B22 (A**2) : -4.50270                                             
REMARK   3    B33 (A**2) : -8.70660                                             
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      :  0.007           2736                                  
REMARK   3   ANGLE     :  1.023           3716                                  
REMARK   3   CHIRALITY :  0.073            422                                  
REMARK   3   PLANARITY :  0.004            481                                  
REMARK   3   DIHEDRAL  : 13.610           1025                                  
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 3NTO COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-JUL-10.                  
REMARK 100 THE DEPOSITION ID IS D_1000060266.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 22-MAR-08                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : CLSI                               
REMARK 200  BEAMLINE                       : 08ID-1                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97934                            
REMARK 200  MONOCHROMATOR                  : SAGITALLY FOCUSED                  
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARMOSAIC 225 MM CCD               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XSCALE                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 31224                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.910                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 40.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : -3.000                             
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.7                               
REMARK 200  DATA REDUNDANCY                : 6.900                              
REMARK 200  R MERGE                    (I) : 0.03600                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 33.4100                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.91                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.96                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 86.8                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.13700                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 9.000                              
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: APO-IDH                                              
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 53.04                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.62                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.2M CACL2, 0.1M HEPES PH 7.5, 14% PEG   
REMARK 280  400, MICROBATCH, TEMPERATURE 277K                                   
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       26.13500            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       59.75000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       64.35000            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       26.13500            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       59.75000            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       64.35000            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       26.13500            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       59.75000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       64.35000            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       26.13500            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       59.75000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       64.35000            
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: TETRAMERIC                        
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC                 
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 14310 ANGSTROM**2                         
REMARK 350 SURFACE AREA OF THE COMPLEX: 52350 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -24.0 KCAL/MOL                        
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 350   BIOMT1   2 -1.000000  0.000000  0.000000      -52.27000            
REMARK 350   BIOMT2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 350   BIOMT1   3 -1.000000  0.000000  0.000000      -52.27000            
REMARK 350   BIOMT2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 350   BIOMT1   4  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   4  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 601  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 604  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 618  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 679  LIES ON A SPECIAL POSITION.                          
REMARK 375      HOH A 686  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     PHE A   339                                                      
REMARK 465     THR A   340                                                      
REMARK 465     THR A   341                                                      
REMARK 465     VAL A   342                                                      
REMARK 465     GLN A   343                                                      
REMARK 465     ASN A   344                                                      
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    LYS A  24      -35.95   -130.24                                   
REMARK 500    THR A 173      -64.35   -101.90                                   
REMARK 500    LYS A 232      -40.77     69.42                                   
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 EPE A 401                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3MZ0   RELATED DB: PDB                                   
REMARK 900 APO-IDH                                                              
REMARK 900 RELATED ID: 3NT2   RELATED DB: PDB                                   
REMARK 900 IDH WITH BOUND COFACTOR                                              
REMARK 900 RELATED ID: 3NT4   RELATED DB: PDB                                   
REMARK 900 IDH WITH BOUND COFACTOR AND INOSITOL                                 
REMARK 900 RELATED ID: 3NT5   RELATED DB: PDB                                   
REMARK 900 IDH WITH BOUND COFACTOR AND INOSOSE                                  
REMARK 900 RELATED ID: 3NTQ   RELATED DB: PDB                                   
REMARK 900 K97V MUTANT IDH WITH BOUND COFACTOR                                  
REMARK 900 RELATED ID: 3NTR   RELATED DB: PDB                                   
REMARK 900 K97V MUTANT IDH WITH BOUND COFACTOR AND INOSITOL                     
DBREF  3NTO A    1   344  UNP    P26935   IOLG_BACSU       1    344             
SEQADV 3NTO VAL A   97  UNP  P26935    LYS    97 ENGINEERED MUTATION            
SEQRES   1 A  344  MET SER LEU ARG ILE GLY VAL ILE GLY THR GLY ALA ILE          
SEQRES   2 A  344  GLY LYS GLU HIS ILE ASN ARG ILE THR ASN LYS LEU SER          
SEQRES   3 A  344  GLY ALA GLU ILE VAL ALA VAL THR ASP VAL ASN GLN GLU          
SEQRES   4 A  344  ALA ALA GLN LYS VAL VAL GLU GLN TYR GLN LEU ASN ALA          
SEQRES   5 A  344  THR VAL TYR PRO ASN ASP ASP SER LEU LEU ALA ASP GLU          
SEQRES   6 A  344  ASN VAL ASP ALA VAL LEU VAL THR SER TRP GLY PRO ALA          
SEQRES   7 A  344  HIS GLU SER SER VAL LEU LYS ALA ILE LYS ALA GLN LYS          
SEQRES   8 A  344  TYR VAL PHE CYS GLU VAL PRO LEU ALA THR THR ALA GLU          
SEQRES   9 A  344  GLY CYS MET ARG ILE VAL GLU GLU GLU ILE LYS VAL GLY          
SEQRES  10 A  344  LYS ARG LEU VAL GLN VAL GLY PHE MET ARG ARG TYR ASP          
SEQRES  11 A  344  SER GLY TYR VAL GLN LEU LYS GLU ALA LEU ASP ASN HIS          
SEQRES  12 A  344  VAL ILE GLY GLU PRO LEU MET ILE HIS CYS ALA HIS ARG          
SEQRES  13 A  344  ASN PRO THR VAL GLY ASP ASN TYR THR THR ASP MET ALA          
SEQRES  14 A  344  VAL VAL ASP THR LEU VAL HIS GLU ILE ASP VAL LEU HIS          
SEQRES  15 A  344  TRP LEU VAL ASN ASP ASP TYR GLU SER VAL GLN VAL ILE          
SEQRES  16 A  344  TYR PRO LYS LYS SER LYS ASN ALA LEU PRO HIS LEU LYS          
SEQRES  17 A  344  ASP PRO GLN ILE VAL VAL ILE GLU THR LYS GLY GLY ILE          
SEQRES  18 A  344  VAL ILE ASN ALA GLU ILE TYR VAL ASN CYS LYS TYR GLY          
SEQRES  19 A  344  TYR ASP ILE GLN CYS GLU ILE VAL GLY GLU ASP GLY ILE          
SEQRES  20 A  344  ILE LYS LEU PRO GLU PRO SER SER ILE SER LEU ARG LYS          
SEQRES  21 A  344  GLU GLY ARG PHE SER THR ASP ILE LEU MET ASP TRP GLN          
SEQRES  22 A  344  ARG ARG PHE VAL ALA ALA TYR ASP VAL GLU ILE GLN ASP          
SEQRES  23 A  344  PHE ILE ASP SER ILE GLN LYS LYS GLY GLU VAL SER GLY          
SEQRES  24 A  344  PRO THR ALA TRP ASP GLY TYR ILE ALA ALA VAL THR THR          
SEQRES  25 A  344  ASP ALA CYS VAL LYS ALA GLN GLU SER GLY GLN LYS GLU          
SEQRES  26 A  344  LYS VAL GLU LEU LYS GLU LYS PRO GLU PHE TYR GLN SER          
SEQRES  27 A  344  PHE THR THR VAL GLN ASN                                      
HET    EPE  A 401      15                                                       
HETNAM     EPE 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID              
HETSYN     EPE HEPES                                                            
FORMUL   2  EPE    C8 H18 N2 O4 S                                               
FORMUL   3  HOH   *352(H2 O)                                                    
HELIX    1   1 GLY A   11  LYS A   24  1                                  14    
HELIX    2   2 ASN A   37  TYR A   48  1                                  12    
HELIX    3   3 ASN A   57  ALA A   63  1                                   7    
HELIX    4   4 TRP A   75  PRO A   77  5                                   3    
HELIX    5   5 ALA A   78  ALA A   89  1                                  12    
HELIX    6   6 THR A  102  GLY A  117  1                                  16    
HELIX    7   7 PHE A  125  TYR A  129  5                                   5    
HELIX    8   8 ASP A  130  ASN A  142  1                                  13    
HELIX    9   9 ASP A  167  ASP A  172  1                                   6    
HELIX   10  10 LEU A  174  ASN A  186  1                                  13    
HELIX   11  11 ASP A  271  ARG A  275  5                                   5    
HELIX   12  12 PHE A  276  GLY A  295  1                                  20    
HELIX   13  13 THR A  301  GLY A  322  1                                  22    
HELIX   14  14 PRO A  333  GLN A  337  5                                   5    
SHEET    1   A 6 THR A  53  VAL A  54  0                                        
SHEET    2   A 6 ALA A  28  THR A  34  1  N  VAL A  33   O  THR A  53           
SHEET    3   A 6 LEU A   3  ILE A   8  1  N  ILE A   5   O  GLU A  29           
SHEET    4   A 6 ALA A  69  VAL A  72  1  O  LEU A  71   N  ILE A   8           
SHEET    5   A 6 TYR A  92  CYS A  95  1  O  PHE A  94   N  VAL A  72           
SHEET    6   A 6 VAL A 121  VAL A 123  1  O  GLN A 122   N  CYS A  95           
SHEET    1   B 7 ILE A 247  LYS A 249  0                                        
SHEET    2   B 7 ASP A 236  GLY A 243 -1  N  ILE A 241   O  ILE A 248           
SHEET    3   B 7 PRO A 148  ARG A 156 -1  N  LEU A 149   O  VAL A 242           
SHEET    4   B 7 VAL A 222  TYR A 228  1  O  GLU A 226   N  CYS A 153           
SHEET    5   B 7 GLN A 211  THR A 217 -1  N  ILE A 215   O  ILE A 223           
SHEET    6   B 7 TYR A 189  ILE A 195 -1  N  GLU A 190   O  GLU A 216           
SHEET    7   B 7 GLU A 325  LYS A 326 -1  O  GLU A 325   N  VAL A 192           
SHEET    1   C 2 SER A 257  LYS A 260  0                                        
SHEET    2   C 2 ARG A 263  THR A 266 -1  O  SER A 265   N  LEU A 258           
CISPEP   1 VAL A   97    PRO A   98          0         0.28                     
CISPEP   2 ASP A  209    PRO A  210          0         5.56                     
SITE     1 AC1  8 VAL A 160  GLY A 161  TYR A 164  ASP A 172                    
SITE     2 AC1  8 THR A 173  TYR A 235  TRP A 272  HOH A 683                    
CRYST1   52.270  119.500  128.700  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      0.019131  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.008368  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.007770        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system