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Database: PDB
Entry: 2LAB
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Original site: 2LAB 
HEADER    HYDROLASE                               09-MAR-11   2LAB              
TITLE     SOLUTION STRUCUTURE OF THE CBM25-2 OF BETA/ALPHA-AMYLASE FROM         
TITLE    2 PAENIBACILLUS POLYMYXA                                               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: BETA/ALPHA-AMYLASE;                                        
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 565-668;                                      
COMPND   5 SYNONYM: BETA-AMYLASE, ALPHA-AMYLASE;                                
COMPND   6 EC: 3.2.1.2, 3.2.1.1;                                                
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: PAENIBACILLUS POLYMYXA;                         
SOURCE   3 ORGANISM_COMMON: BACILLUS POLYMYXA;                                  
SOURCE   4 ORGANISM_TAXID: 1406;                                                
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   7 EXPRESSION_SYSTEM_VECTOR_TYPE: VECTOR;                               
SOURCE   8 EXPRESSION_SYSTEM_VECTOR: PET16B                                     
KEYWDS    SBD, CBM25, HYDROLASE                                                 
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    R.TAKAHASHI,S.NISHIMURA,T.OHKUBO,T.YOSHIDA                            
REVDAT   1   04-APR-12 2LAB    0                                                
JRNL        AUTH   R.TAKAHASHI,I.HORIBE,H.FUKADA,T.YOSHIDA,T.OHKUBO,T.INUI,     
JRNL        AUTH 2 S.NISHIMURA,J.SUMITANI                                       
JRNL        TITL   A FUNCTIONAL AND STRUCTURAL ANALYSIS OF TUNDEM FAMILY 25     
JRNL        TITL 2 CARBOHYDRATE-BINDING MODULES FROM PAENIBACILLUS POLYMYXA     
JRNL        TITL 3 BETA/ALPHA-AMYLASE                                           
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : DYANA                                                
REMARK   3   AUTHORS     : GUNTERT, BRAUN AND WUTHRICH                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2LAB COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 01-APR-11.                  
REMARK 100 THE RCSB ID CODE IS RCSB102154.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 303                                
REMARK 210  PH                             : 5.5                                
REMARK 210  IONIC STRENGTH                 : 20                                 
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 0.5-1.2 MM [U-100% 15N] SODIUM     
REMARK 210                                   ACETATE-1, 0.5-1.2 MM [U-13C; U-   
REMARK 210                                   15N] SODIUM ACETATE-2, 90% H2O/    
REMARK 210                                   10% D2O; 0.6 MM [U-100% 15N]       
REMARK 210                                   SODIUM ACETATE-3, 100% D2O         
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 2D 1H-13C HSQC     
REMARK 210                                   ALIPHATIC; 2D 1H-13C HSQC          
REMARK 210                                   AROMATIC; 3D HNCACB; 3D HN(COCA)   
REMARK 210                                   CB; 3D HCCH-TOCSY; 3D 1H-13C       
REMARK 210                                   NOESY ALIPHATIC; 3D 1H-15N NOESY;  
REMARK 210                                   3D 1H-15N TOCSY                    
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : INOVA                              
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : DYANA, SPARKY, NMRDRAW             
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 2000                               
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : TARGET FUNCTION                    
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
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    ILE A   581     H    SER A   583              1.60            
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  1 THR A 532      -75.56    -94.73                                   
REMARK 500  1 THR A 533       89.94   -166.49                                   
REMARK 500  1 PHE A 544      -86.09   -130.53                                   
REMARK 500  1 ASN A 545      -52.24   -147.42                                   
REMARK 500  1 SER A 546       61.19   -164.65                                   
REMARK 500  1 ALA A 554       83.16     -4.51                                   
REMARK 500  1 THR A 559      164.58    -41.12                                   
REMARK 500  1 MET A 566      125.30    -30.39                                   
REMARK 500  1 ASP A 568      145.22    -36.83                                   
REMARK 500  1 ALA A 569     -144.94    -79.35                                   
REMARK 500  1 ILE A 571      -86.68    -83.87                                   
REMARK 500  1 SER A 572       95.07    171.53                                   
REMARK 500  1 ILE A 581       57.41   -149.77                                   
REMARK 500  1 SER A 583      -25.42    159.03                                   
REMARK 500  1 ASN A 596       26.25     48.72                                   
REMARK 500  1 ASN A 597       77.00   -116.32                                   
REMARK 500  1 SER A 600      -96.23    -52.28                                   
REMARK 500  1 ASN A 601      -96.16   -172.26                                   
REMARK 500  1 THR A 603      -73.12   -160.93                                   
REMARK 500  1 LYS A 604      -74.88   -129.41                                   
REMARK 500  1 ASN A 620     -138.67    -61.85                                   
REMARK 500  2 PHE A 544      -82.69   -120.29                                   
REMARK 500  2 ASN A 545      -48.27   -154.16                                   
REMARK 500  2 SER A 546       61.04   -164.36                                   
REMARK 500  2 SER A 557     -174.32   -178.41                                   
REMARK 500  2 MET A 566      119.97    -31.75                                   
REMARK 500  2 ALA A 569     -144.13    -71.51                                   
REMARK 500  2 SER A 572      110.63     86.75                                   
REMARK 500  2 ILE A 581       61.02   -153.02                                   
REMARK 500  2 SER A 583       41.62    154.65                                   
REMARK 500  2 ASN A 597       77.35   -114.65                                   
REMARK 500  2 SER A 600      -70.25    -83.51                                   
REMARK 500  2 ASN A 601      -51.31    167.46                                   
REMARK 500  2 ASN A 602      -54.70   -143.38                                   
REMARK 500  2 THR A 603      -34.26    175.00                                   
REMARK 500  2 ASN A 605     -151.03     37.77                                   
REMARK 500  2 THR A 610      176.13    -53.75                                   
REMARK 500  2 PRO A 617     -166.49    -75.00                                   
REMARK 500  2 ALA A 623      147.79    -39.24                                   
REMARK 500  2 SER A 632       81.04   -152.56                                   
REMARK 500  3 THR A 533      -60.94   -157.28                                   
REMARK 500  3 PHE A 544     -123.53   -119.02                                   
REMARK 500  3 ALA A 554      -74.08    -30.06                                   
REMARK 500  3 THR A 559      171.67    -45.31                                   
REMARK 500  3 MET A 566      131.25    -35.78                                   
REMARK 500  3 ASP A 568      146.23    -37.20                                   
REMARK 500  3 ALA A 569     -142.04    -79.78                                   
REMARK 500  3 ILE A 571      -92.55    -89.08                                   
REMARK 500  3 SER A 572       99.94    174.62                                   
REMARK 500  3 ILE A 581       45.41   -156.30                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     403 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 17519   RELATED DB: BMRB                                 
REMARK 900 RELATED ID: 2LAA   RELATED DB: PDB                                   
DBREF  2LAB A  530   633  UNP    P21543   AMYB_PAEPO     565    668             
SEQRES   1 A  104  GLY GLY THR THR ASN LYS VAL THR VAL TYR TYR LYS LYS          
SEQRES   2 A  104  GLY PHE ASN SER PRO TYR ILE HIS TYR ARG PRO ALA GLY          
SEQRES   3 A  104  GLY SER TRP THR ALA ALA PRO GLY VAL LYS MET GLN ASP          
SEQRES   4 A  104  ALA GLU ILE SER GLY TYR ALA LYS ILE THR VAL ASP ILE          
SEQRES   5 A  104  GLY SER ALA SER GLN LEU GLU ALA ALA PHE ASN ASP GLY          
SEQRES   6 A  104  ASN ASN ASN TRP ASP SER ASN ASN THR LYS ASN TYR LEU          
SEQRES   7 A  104  PHE SER THR GLY THR SER THR TYR THR PRO GLY SER ASN          
SEQRES   8 A  104  GLY ALA ALA GLY THR ILE ARG THR GLY ALA PRO SER GLY          
SHEET    1   A 5 GLN A 567  ASP A 568  0                                        
SHEET    2   A 5 TYR A 574  ASP A 580 -1  O  LYS A 576   N  GLN A 567           
SHEET    3   A 5 LYS A 535  LYS A 541 -1  N  TYR A 540   O  ALA A 575           
SHEET    4   A 5 GLY A 611  THR A 616  1  O  SER A 613   N  THR A 537           
SHEET    5   A 5 THR A 625  THR A 628 -1  O  THR A 625   N  THR A 616           
SHEET    1   B 4 VAL A 564  LYS A 565  0                                        
SHEET    2   B 4 TYR A 548  PRO A 553 -1  N  ILE A 549   O  VAL A 564           
SHEET    3   B 4 LEU A 587  ASN A 592 -1  O  ASN A 592   N  TYR A 548           
SHEET    4   B 4 TYR A 606  PHE A 608 -1  O  PHE A 608   N  LEU A 587           
CISPEP   1 LYS A  542    GLY A  543          1        -0.02                     
CISPEP   2 ALA A  561    PRO A  562          1        -0.05                     
CISPEP   3 LYS A  542    GLY A  543          2         0.05                     
CISPEP   4 ALA A  561    PRO A  562          2         0.01                     
CISPEP   5 LYS A  542    GLY A  543          3        -0.02                     
CISPEP   6 ALA A  561    PRO A  562          3        -0.03                     
CISPEP   7 LYS A  542    GLY A  543          4        -0.01                     
CISPEP   8 ALA A  561    PRO A  562          4        -0.02                     
CISPEP   9 LYS A  542    GLY A  543          5         0.00                     
CISPEP  10 ALA A  561    PRO A  562          5        -0.05                     
CISPEP  11 LYS A  542    GLY A  543          6        -0.10                     
CISPEP  12 ALA A  561    PRO A  562          6         0.09                     
CISPEP  13 LYS A  542    GLY A  543          7        -0.02                     
CISPEP  14 ALA A  561    PRO A  562          7         0.00                     
CISPEP  15 LYS A  542    GLY A  543          8         0.05                     
CISPEP  16 ALA A  561    PRO A  562          8         0.04                     
CISPEP  17 LYS A  542    GLY A  543          9         0.00                     
CISPEP  18 ALA A  561    PRO A  562          9         0.01                     
CISPEP  19 LYS A  542    GLY A  543         10         0.00                     
CISPEP  20 ALA A  561    PRO A  562         10        -0.07                     
CISPEP  21 LYS A  542    GLY A  543         11         0.03                     
CISPEP  22 ALA A  561    PRO A  562         11         0.05                     
CISPEP  23 LYS A  542    GLY A  543         12        -0.04                     
CISPEP  24 ALA A  561    PRO A  562         12        -0.07                     
CISPEP  25 LYS A  542    GLY A  543         13        -0.03                     
CISPEP  26 ALA A  561    PRO A  562         13        -0.08                     
CISPEP  27 LYS A  542    GLY A  543         14         0.02                     
CISPEP  28 ALA A  561    PRO A  562         14        -0.02                     
CISPEP  29 LYS A  542    GLY A  543         15         0.02                     
CISPEP  30 ALA A  561    PRO A  562         15        -0.03                     
CISPEP  31 LYS A  542    GLY A  543         16        -0.06                     
CISPEP  32 ALA A  561    PRO A  562         16        -0.06                     
CISPEP  33 LYS A  542    GLY A  543         17         0.03                     
CISPEP  34 ALA A  561    PRO A  562         17        -0.04                     
CISPEP  35 LYS A  542    GLY A  543         18         0.09                     
CISPEP  36 ALA A  561    PRO A  562         18        -0.11                     
CISPEP  37 LYS A  542    GLY A  543         19         0.04                     
CISPEP  38 ALA A  561    PRO A  562         19         0.00                     
CISPEP  39 LYS A  542    GLY A  543         20         0.03                     
CISPEP  40 ALA A  561    PRO A  562         20         0.01                     
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                         
MODEL        1                                                                  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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