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Database: PDB
Entry: 1RA9
LinkDB: 1RA9
Original site: 1RA9 
HEADER    OXIDOREDUCTASE                          28-OCT-96   1RA9              
TITLE     DIHYDROFOLATE REDUCTASE COMPLEXED WITH NICOTINAMIDE ADENINE           
TITLE    2 DINUCLEOTIDE PHOSPHATE (OXIDIZED FORM)                               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: DIHYDROFOLATE REDUCTASE;                                   
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: DHFR;                                                       
COMPND   5 EC: 1.5.1.3;                                                         
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;                               
SOURCE   3 ORGANISM_TAXID: 562;                                                 
SOURCE   4 STRAIN: RT500;                                                       
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   7 EXPRESSION_SYSTEM_PLASMID: PRWA-1                                    
KEYWDS    OXIDOREDUCTASE, NADP, TRIMETHOPRIM RESISTANCE, METHOTREXATE           
KEYWDS   2 RESISTANCE, ONE-CARBON METABOLISM                                    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.R.SAWAYA,J.KRAUT                                                    
REVDAT   3   09-AUG-23 1RA9    1       REMARK SEQADV                            
REVDAT   2   24-FEB-09 1RA9    1       VERSN                                    
REVDAT   1   23-DEC-96 1RA9    0                                                
JRNL        AUTH   M.R.SAWAYA,J.KRAUT                                           
JRNL        TITL   LOOP AND SUBDOMAIN MOVEMENTS IN THE MECHANISM OF ESCHERICHIA 
JRNL        TITL 2 COLI DIHYDROFOLATE REDUCTASE: CRYSTALLOGRAPHIC EVIDENCE.     
JRNL        REF    BIOCHEMISTRY                  V.  36   586 1997              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   9012674                                                      
JRNL        DOI    10.1021/BI962337C                                            
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   V.M.REYES,M.R.SAWAYA,K.A.BROWN,J.KRAUT                       
REMARK   1  TITL   ISOMORPHOUS CRYSTAL STRUCTURES OF ESCHERICHIA COLI           
REMARK   1  TITL 2 DIHYDROFOLATE REDUCTASE COMPLEXED WITH FOLATE,               
REMARK   1  TITL 3 5-DEAZAFOLATE, AND 5,10-DIDEAZATETRAHYDROFOLATE: MECHANISTIC 
REMARK   1  TITL 4 IMPLICATIONS                                                 
REMARK   1  REF    BIOCHEMISTRY                  V.  34  2710 1995              
REMARK   1  REFN                   ISSN 0006-2960                               
REMARK   1 REFERENCE 2                                                          
REMARK   1  AUTH   C.BYSTROFF,J.KRAUT                                           
REMARK   1  TITL   CRYSTAL STRUCTURE OF UNLIGANDED ESCHERICHIA COLI             
REMARK   1  TITL 2 DIHYDROFOLATE REDUCTASE. LIGAND-INDUCED CONFORMATIONAL       
REMARK   1  TITL 3 CHANGES AND COOPERATIVITY IN BINDING                         
REMARK   1  REF    BIOCHEMISTRY                  V.  30  2227 1991              
REMARK   1  REFN                   ISSN 0006-2960                               
REMARK   1 REFERENCE 3                                                          
REMARK   1  AUTH   C.BYSTROFF,S.J.OATLEY,J.KRAUT                                
REMARK   1  TITL   CRYSTAL STRUCTURES OF ESCHERICHIA COLI DIHYDROFOLATE         
REMARK   1  TITL 2 REDUCTASE: THE NADP+ HOLOENZYME AND THE FOLATE.NADP+ TERNARY 
REMARK   1  TITL 3 COMPLEX. SUBSTRATE BINDING AND A MODEL FOR THE TRANSITION    
REMARK   1  TITL 4 STATE                                                        
REMARK   1  REF    BIOCHEMISTRY                  V.  29  3263 1990              
REMARK   1  REFN                   ISSN 0006-2960                               
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.55 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : TNT                                                  
REMARK   3   AUTHORS     : TRONRUD,TEN EYCK,MATTHEWS                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.55                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 20.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 95.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 22697                          
REMARK   3                                                                      
REMARK   3  USING DATA ABOVE SIGMA CUTOFF.                                      
REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
REMARK   3   FREE R VALUE TEST SET SELECTION  : NULL                            
REMARK   3   R VALUE     (WORKING + TEST SET) : NULL                            
REMARK   3   R VALUE            (WORKING SET) : 0.169                           
REMARK   3   FREE R VALUE                     : NULL                            
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
REMARK   3   FREE R VALUE TEST SET COUNT      : NULL                            
REMARK   3                                                                      
REMARK   3  USING ALL DATA, NO SIGMA CUTOFF.                                    
REMARK   3   R VALUE   (WORKING + TEST SET, NO CUTOFF) : NULL                   
REMARK   3   R VALUE          (WORKING SET, NO CUTOFF) : 0.1690                 
REMARK   3   FREE R VALUE                  (NO CUTOFF) : NULL                   
REMARK   3   FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL                   
REMARK   3   FREE R VALUE TEST SET COUNT   (NO CUTOFF) : NULL                   
REMARK   3   TOTAL NUMBER OF REFLECTIONS   (NO CUTOFF) : 22697                  
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1268                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 31                                      
REMARK   3   SOLVENT ATOMS            : 163                                     
REMARK   3                                                                      
REMARK   3  WILSON B VALUE (FROM FCALC, A**2) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.    RMS    WEIGHT  COUNT           
REMARK   3   BOND LENGTHS                 (A) : 0.021 ; 0.020 ; 1327            
REMARK   3   BOND ANGLES            (DEGREES) : 3.000 ; 3.000 ; 1803            
REMARK   3   TORSION ANGLES         (DEGREES) : 23.700; NULL  ; 757             
REMARK   3   PSEUDOROTATION ANGLES  (DEGREES) : NULL  ; NULL  ; NULL            
REMARK   3   TRIGONAL CARBON PLANES       (A) : 0.019 ; 0.020 ; 35              
REMARK   3   GENERAL PLANES               (A) : 0.009 ; 0.020 ; 187             
REMARK   3   ISOTROPIC THERMAL FACTORS (A**2) : 6.100 ; 6.000 ; 1327            
REMARK   3   NON-BONDED CONTACTS          (A) : 0.018 ; 0.020 ; 15              
REMARK   3                                                                      
REMARK   3  INCORRECT CHIRAL-CENTERS (COUNT) : NULL                             
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : MOEWS AND KRETSINGER                                 
REMARK   3   KSOL        : 0.83                                                 
REMARK   3   BSOL        : 303.3                                                
REMARK   3                                                                      
REMARK   3  RESTRAINT LIBRARIES.                                                
REMARK   3   STEREOCHEMISTRY : TNT PROTGEO                                      
REMARK   3   ISOTROPIC THERMAL FACTOR RESTRAINTS : TNT                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1RA9 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
REMARK 100 THE DEPOSITION ID IS D_1000175962.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 27-DEC-94                          
REMARK 200  TEMPERATURE           (KELVIN) : 298                                
REMARK 200  PH                             : 7.0                                
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 RUH2R                       
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : GRAPHITE(002)                      
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : AREA DETECTOR                      
REMARK 200  DETECTOR MANUFACTURER          : XUONG-HAMLIN MULTIWIRE             
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : UCSD                               
REMARK 200  DATA SCALING SOFTWARE          : UCSD                               
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 22697                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.550                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 100.000                            
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 95.0                               
REMARK 200  DATA REDUNDANCY                : 3.300                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.04800                            
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) : 1.55                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.61                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 81.4                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 1.90                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.23900                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.000                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: NULL                                           
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: DIFFERENCE FOURIER           
REMARK 200 SOFTWARE USED: TNT                                                   
REMARK 200 STARTING MODEL: PDB ENTRY 1RA3                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 46.80                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.31                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PH 7.0                                   
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y,-Z                                                 
REMARK 290       3555   X+1/2,Y+1/2,Z                                           
REMARK 290       4555   -X+1/2,Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   3  1.000000  0.000000  0.000000       37.43000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       29.78300            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       37.43000            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       29.78300            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 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 480                                                                      
REMARK 480 ZERO OCCUPANCY ATOM                                                  
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;              
REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
REMARK 480   M RES C SSEQI ATOMS                                                
REMARK 480     GLU A   17   CG   CD   OE1  OE2                                  
REMARK 480     ARG A   52   NE   CZ   NH1  NH2                                  
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    GLU A  80   CD    GLU A  80   OE1     0.125                       
REMARK 500    GLU A  90   CD    GLU A  90   OE1     0.071                       
REMARK 500    GLU A 101   CD    GLU A 101   OE1     0.091                       
REMARK 500    GLU A 118   CD    GLU A 118   OE1     0.081                       
REMARK 500    GLU A 120   CD    GLU A 120   OE2     0.077                       
REMARK 500    GLU A 129   CD    GLU A 129   OE1     0.078                       
REMARK 500    GLU A 134   CD    GLU A 134   OE1     0.082                       
REMARK 500    GLU A 139   CD    GLU A 139   OE2     0.079                       
REMARK 500    GLU A 154   CD    GLU A 154   OE1     0.086                       
REMARK 500    GLU A 157   CD    GLU A 157   OE2     0.077                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
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  12   NE  -  CZ  -  NH2 ANGL. DEV. =  -5.2 DEGREES          
REMARK 500    ASP A  27   CB  -  CG  -  OD2 ANGL. DEV. =  -5.5 DEGREES          
REMARK 500    ARG A  33   NE  -  CZ  -  NH1 ANGL. DEV. =   3.8 DEGREES          
REMARK 500    ASP A  37   CB  -  CG  -  OD1 ANGL. DEV. =  10.5 DEGREES          
REMARK 500    ASP A  37   CB  -  CG  -  OD2 ANGL. DEV. = -10.6 DEGREES          
REMARK 500    ARG A  44   CD  -  NE  -  CZ  ANGL. DEV. =  -9.2 DEGREES          
REMARK 500    ASP A  87   CB  -  CG  -  OD1 ANGL. DEV. =  -6.5 DEGREES          
REMARK 500    ASP A  87   CB  -  CG  -  OD2 ANGL. DEV. =   7.9 DEGREES          
REMARK 500    ARG A  98   NE  -  CZ  -  NH1 ANGL. DEV. =   5.0 DEGREES          
REMARK 500    ASP A 116   CB  -  CG  -  OD1 ANGL. DEV. =  -8.5 DEGREES          
REMARK 500    ASP A 116   CB  -  CG  -  OD2 ANGL. DEV. =   6.8 DEGREES          
REMARK 500    ASP A 122   CB  -  CG  -  OD1 ANGL. DEV. =   7.3 DEGREES          
REMARK 500    ASP A 127   CB  -  CG  -  OD1 ANGL. DEV. =  -6.6 DEGREES          
REMARK 500    ASP A 132   CB  -  CG  -  OD2 ANGL. DEV. =  -7.5 DEGREES          
REMARK 500    ASP A 142   CB  -  CG  -  OD2 ANGL. DEV. =   5.4 DEGREES          
REMARK 500    ARG A 159   CD  -  NE  -  CZ  ANGL. DEV. =  14.7 DEGREES          
REMARK 500    ARG A 159   NE  -  CZ  -  NH1 ANGL. DEV. =   6.9 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 610                                                                      
REMARK 610 MISSING HETEROATOM                                                   
REMARK 610 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 610 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 610 I=INSERTION CODE):                                                   
REMARK 610   M RES C SSEQI                                                      
REMARK 610     NAP A  164                                                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAP A 164                 
DBREF  1RA9 A    1   159  UNP    P0ABQ4   DYR_ECOLI        1    159             
SEQADV 1RA9 ASP A   37  UNP  P0ABQ4    ASN    37 CONFLICT                       
SEQRES   1 A  159  MET ILE SER LEU ILE ALA ALA LEU ALA VAL ASP ARG VAL          
SEQRES   2 A  159  ILE GLY MET GLU ASN ALA MET PRO TRP ASN LEU PRO ALA          
SEQRES   3 A  159  ASP LEU ALA TRP PHE LYS ARG ASN THR LEU ASP LYS PRO          
SEQRES   4 A  159  VAL ILE MET GLY ARG HIS THR TRP GLU SER ILE GLY ARG          
SEQRES   5 A  159  PRO LEU PRO GLY ARG LYS ASN ILE ILE LEU SER SER GLN          
SEQRES   6 A  159  PRO GLY THR ASP ASP ARG VAL THR TRP VAL LYS SER VAL          
SEQRES   7 A  159  ASP GLU ALA ILE ALA ALA CYS GLY ASP VAL PRO GLU ILE          
SEQRES   8 A  159  MET VAL ILE GLY GLY GLY ARG VAL TYR GLU GLN PHE LEU          
SEQRES   9 A  159  PRO LYS ALA GLN LYS LEU TYR LEU THR HIS ILE ASP ALA          
SEQRES  10 A  159  GLU VAL GLU GLY ASP THR HIS PHE PRO ASP TYR GLU PRO          
SEQRES  11 A  159  ASP ASP TRP GLU SER VAL PHE SER GLU PHE HIS ASP ALA          
SEQRES  12 A  159  ASP ALA GLN ASN SER HIS SER TYR CYS PHE GLU ILE LEU          
SEQRES  13 A  159  GLU ARG ARG                                                  
HET    NAP  A 164      31                                                       
HETNAM     NAP NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE                 
HETSYN     NAP 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE                       
FORMUL   2  NAP    C21 H28 N7 O17 P3                                            
FORMUL   3  HOH   *163(H2 O)                                                    
HELIX    1   2 PRO A   25  THR A   35  1                                  11    
HELIX    2   3 ARG A   44  ILE A   50  1                                   7    
HELIX    3   4 VAL A   78  CYS A   85  1                                   8    
HELIX    4   5 GLY A   97  LYS A  106  1                                  10    
SHEET    1   8 8 TRP A 133  SER A 135  0                                        
SHEET    2   8 8 TYR A 151  ARG A 158 -1  N  GLU A 157   O  GLU A 134           
SHEET    3   8 8 ALA A 107  ILE A 115 -1  N  HIS A 114   O  CYS A 152           
SHEET    4   8 8 ILE A   2  ILE A   5  1  N  ILE A   2   O  GLN A 108           
SHEET    5   8 8 ILE A  91  GLY A  95  1  N  ILE A  91   O  SER A   3           
SHEET    6   8 8 PRO A  39  GLY A  43  1  N  PRO A  39   O  MET A  92           
SHEET    7   8 8 LYS A  58  LEU A  62  1  N  LYS A  58   O  VAL A  40           
SHEET    8   8 8 THR A  73  VAL A  75  1  N  THR A  73   O  ILE A  61           
CISPEP   1 GLY A   95    GLY A   96          0         0.93                     
SITE     1 AC1 21 GLY A  43  ARG A  44  HIS A  45  THR A  46                    
SITE     2 AC1 21 LEU A  62  SER A  63  SER A  64  LYS A  76                    
SITE     3 AC1 21 GLY A  96  GLY A  97  ARG A  98  VAL A  99                    
SITE     4 AC1 21 GLN A 102  HOH A 702  HOH A 710  HOH A 715                    
SITE     5 AC1 21 HOH A 727  HOH A 771  HOH A 782  HOH A 785                    
SITE     6 AC1 21 HOH A 814                                                     
CRYST1   74.860   59.566   38.914  90.00 106.49  90.00 C 1 2 1       4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.013358  0.000000  0.003954        0.00000                         
SCALE2      0.000000  0.016788  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.026800        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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