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Database: PDB
Entry: 1KUM
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Original site: 1KUM 
HEADER    HYDROLASE                               12-JAN-96   1KUM              
TITLE     GLUCOAMYLASE, GRANULAR STARCH-BINDING DOMAIN, NMR, MINIMIZED AVERAGE  
TITLE    2 STRUCTURE                                                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: GLUCOAMYLASE;                                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: BINDING DOMAIN, RESIDUES 509 - 616;                        
COMPND   5 SYNONYM: 1,4-ALPHA-D-GLUCAN GLUCOHYDROLASE;                          
COMPND   6 EC: 3.2.1.3;                                                         
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 OTHER_DETAILS: PH 5.2, 313 K                                         
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: ASPERGILLUS NIGER;                              
SOURCE   3 ORGANISM_TAXID: 5061;                                                
SOURCE   4 STRAIN: AB4.1;                                                       
SOURCE   5 GENE: A. NIGER GLAA;                                                 
SOURCE   6 EXPRESSION_SYSTEM: ASPERGILLUS NIGER;                                
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 5061;                                       
SOURCE   8 EXPRESSION_SYSTEM_PLASMID: PIGF;                                     
SOURCE   9 EXPRESSION_SYSTEM_GENE: A. NIGER GLAA                                
KEYWDS    HYDROLASE, STARCH BINDING DOMAIN                                      
EXPDTA    SOLUTION NMR                                                          
AUTHOR    K.SORIMACHI,A.J.JACKS,M.-F.LE GAL-COEFFET,G.WILLIAMSON,D.B.ARCHER,    
AUTHOR   2 M.P.WILLIAMSON                                                       
REVDAT   3   23-FEB-22 1KUM    1       REMARK                                   
REVDAT   2   24-FEB-09 1KUM    1       VERSN                                    
REVDAT   1   11-JUL-96 1KUM    0                                                
JRNL        AUTH   K.SORIMACHI,A.J.JACKS,M.F.LE GAL-COEFFET,G.WILLIAMSON,       
JRNL        AUTH 2 D.B.ARCHER,M.P.WILLIAMSON                                    
JRNL        TITL   SOLUTION STRUCTURE OF THE GRANULAR STARCH BINDING DOMAIN OF  
JRNL        TITL 2 GLUCOAMYLASE FROM ASPERGILLUS NIGER BY NUCLEAR MAGNETIC      
JRNL        TITL 3 RESONANCE SPECTROSCOPY.                                      
JRNL        REF    J.MOL.BIOL.                   V. 259   970 1996              
JRNL        REFN                   ISSN 0022-2836                               
JRNL        PMID   8683599                                                      
JRNL        DOI    10.1006/JMBI.1996.0374                                       
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   A.J.JACKS,K.SORIMACHI,M.F.LE GAL-COEFFET,G.WILLIAMSON,       
REMARK   1  AUTH 2 D.B.ARCHER,M.P.WILLIAMSON                                    
REMARK   1  TITL   1H AND 15N ASSIGNMENTS AND SECONDARY STRUCTURE OF THE        
REMARK   1  TITL 2 STARCH-BINDING DOMAIN OF GLUCOAMYLASE FROM ASPERGILLUS NIGER 
REMARK   1  REF    EUR.J.BIOCHEM.                V. 233   568 1995              
REMARK   1  REFN                   ISSN 0014-2956                               
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR 3.1                                           
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1KUM 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_1000174497.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 313                                
REMARK 210  PH                             : 5.2                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : NULL                               
REMARK 210  SAMPLE CONTENTS                : NULL                               
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : NULL                               
REMARK 210  SPECTROMETER FIELD STRENGTH    : NULL                               
REMARK 210  SPECTROMETER MODEL             : NULL                               
REMARK 210  SPECTROMETER MANUFACTURER      : NULL                               
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NULL                               
REMARK 210   METHOD USED                   : NULL                               
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 100                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : NULL                               
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL                
REMARK 210                                                                      
REMARK 210 REMARK: NULL                                                         
REMARK 215                                                                      
REMARK 215 NMR STUDY                                                            
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION           
REMARK 215 NMR DATA.  PROTEIN DATA BANK CONVENTIONS REQUIRE THAT                
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON              
REMARK 215 THESE RECORDS ARE MEANINGLESS.                                       
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 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O    PHE A   519     HA   TYR A   564              1.29            
REMARK 500   O    LEU A   551     HZ3  TRP A   563              1.49            
REMARK 500   HA   LEU A   521     O    ASP A   613              1.54            
REMARK 500   N    THR A   525     OH   TYR A   556              2.08            
REMARK 500   O    GLY A   535     O    ASP A   542              2.09            
REMARK 500   O    ASP A   520     O    ASP A   613              2.18            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    THR A 510     -151.86    -79.96                                   
REMARK 500    THR A 524       38.59    -90.27                                   
REMARK 500    THR A 525      162.44    -46.35                                   
REMARK 500    GLN A 539      -39.74    -39.11                                   
REMARK 500    LEU A 540       40.52   -105.26                                   
REMARK 500    ASP A 542      -64.49     81.95                                   
REMARK 500    TRP A 543       39.89   -173.91                                   
REMARK 500    THR A 557      -67.17   -151.89                                   
REMARK 500    SER A 558      -43.72   -148.19                                   
REMARK 500    TYR A 564      148.65    151.89                                   
REMARK 500    ALA A 571       97.68     76.90                                   
REMARK 500    GLU A 573      147.11    174.78                                   
REMARK 500    SER A 574       47.30    -84.16                                   
REMARK 500    PHE A 575      160.09    -35.18                                   
REMARK 500    GLU A 583     -169.49    -72.47                                   
REMARK 500    GLU A 591      136.83    -37.29                                   
REMARK 500    SER A 592     -135.45    -66.59                                   
REMARK 500    ASN A 595     -165.40    -66.32                                   
REMARK 500    GLN A 602       60.79   -112.03                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500    ARG A 581         0.21    SIDE CHAIN                              
REMARK 500    ARG A 596         0.28    SIDE CHAIN                              
REMARK 500    ARG A 616         0.30    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1KUL   RELATED DB: PDB                                   
DBREF  1KUM A  509   616  UNP    P69328   AMYG_ASPNG     533    640             
SEQRES   1 A  108  CYS THR THR PRO THR ALA VAL ALA VAL THR PHE ASP LEU          
SEQRES   2 A  108  THR ALA THR THR THR TYR GLY GLU ASN ILE TYR LEU VAL          
SEQRES   3 A  108  GLY SER ILE SER GLN LEU GLY ASP TRP GLU THR SER ASP          
SEQRES   4 A  108  GLY ILE ALA LEU SER ALA ASP LYS TYR THR SER SER ASP          
SEQRES   5 A  108  PRO LEU TRP TYR VAL THR VAL THR LEU PRO ALA GLY GLU          
SEQRES   6 A  108  SER PHE GLU TYR LYS PHE ILE ARG ILE GLU SER ASP ASP          
SEQRES   7 A  108  SER VAL GLU TRP GLU SER ASP PRO ASN ARG GLU TYR THR          
SEQRES   8 A  108  VAL PRO GLN ALA CYS GLY THR SER THR ALA THR VAL THR          
SEQRES   9 A  108  ASP THR TRP ARG                                              
HELIX    1   1 SER A  538  LEU A  540  5                                   3    
SHEET    1   A 7 SER A 607  TRP A 615  0                                        
SHEET    2   A 7 THR A 513  ALA A 523  1  N  THR A 518   O  ALA A 609           
SHEET    3   A 7 PRO A 561  ALA A 571 -1  N  VAL A 567   O  VAL A 517           
SHEET    4   A 7 ILE A 549  SER A 552 -1  N  SER A 552   O  TYR A 564           
SHEET    5   A 7 ASN A 530  SER A 536 -1  N  LEU A 533   O  ILE A 549           
SHEET    6   A 7 GLU A 573  ILE A 582 -1  N  LYS A 578   O  VAL A 534           
SHEET    7   A 7 GLU A 589  GLU A 591 -1  N  GLU A 589   O  ARG A 581           
SHEET    1   B 7 SER A 607  TRP A 615  0                                        
SHEET    2   B 7 THR A 513  ALA A 523  1  N  THR A 518   O  ALA A 609           
SHEET    3   B 7 PRO A 561  ALA A 571 -1  N  VAL A 567   O  VAL A 517           
SHEET    4   B 7 ILE A 549  SER A 552 -1  N  SER A 552   O  TYR A 564           
SHEET    5   B 7 ASN A 530  SER A 536 -1  N  LEU A 533   O  ILE A 549           
SHEET    6   B 7 GLU A 573  ILE A 582 -1  N  LYS A 578   O  VAL A 534           
SHEET    7   B 7 ARG A 596  VAL A 600 -1  N  TYR A 598   O  PHE A 575           
SSBOND   1 CYS A  509    CYS A  604                          1555   1555  2.02  
CRYST1    1.000    1.000    1.000  90.00  90.00  90.00 P 1           1          
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      1.000000  0.000000  0.000000        0.00000                         
SCALE2      0.000000  1.000000  0.000000        0.00000                         
SCALE3      0.000000  0.000000  1.000000        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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