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Database: PDB
Entry: 2LAA
LinkDB: 2LAA
Original site: 2LAA 
HEADER    HYDROLASE                               09-MAR-11   2LAA              
TITLE     SOLUTION STRUCUTURE OF THE CBM25-1 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 455-558;                                      
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_TAXID: 1406;                                                
SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   5 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   6 EXPRESSION_SYSTEM_VECTOR_TYPE: VECTOR;                               
SOURCE   7 EXPRESSION_SYSTEM_VECTOR: PET16B                                     
KEYWDS    SBD, CBM25, HYDROLASE                                                 
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    I.HORIBE,S.NISHIMURA,R.TAKAHASHI,T.OHKUBO,T.YOSHIDA                   
REVDAT   1   04-APR-12 2LAA    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     : NULL                                                 
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2LAA COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 20-MAR-11.                  
REMARK 100 THE RCSB ID CODE IS RCSB102153.                                      
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-99% 13C;  
REMARK 210                                   U-99% 15N] SODIUM ACETATE-2, 90%   
REMARK 210                                   H2O/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; 3D CBCA(CO)NH;     
REMARK 210                                   3D HNCACB; 3D 1H-15N NOESY; 3D     
REMARK 210                                   HCCH-TOCSY; 3D 1H-13C NOESY; 3D    
REMARK 210                                   HNCO; 2D 1H-13C HSQC AROMATIC; 2D  
REMARK 210                                   1H-13C HSQC ALIPHATIC; 3D 1H-15N   
REMARK 210                                   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                 : SPARKY, DYANA, 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   471     H    ALA A   474              1.47            
REMARK 500   HZ3  LYS A   432     O    ASN A   435              1.57            
REMARK 500   O    PRO A   443     H    GLY A   446              1.57            
REMARK 500   OD2  ASP A   470     H    GLY A   472              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 PHE A 434      -63.03   -128.95                                   
REMARK 500  1 ASN A 435      -48.83    150.57                                   
REMARK 500  1 ALA A 444      105.06    -51.76                                   
REMARK 500  1 GLN A 457      174.71    -56.30                                   
REMARK 500  1 ILE A 461      -48.92    -29.12                                   
REMARK 500  1 SER A 462       45.28    155.65                                   
REMARK 500  1 SER A 473      -14.04    147.30                                   
REMARK 500  1 ASN A 485      -81.42    -75.71                                   
REMARK 500  1 ASN A 486       19.48   -159.51                                   
REMARK 500  1 ASP A 489       99.38   -162.62                                   
REMARK 500  1 ASN A 491       42.82     28.75                                   
REMARK 500  1 ASN A 492      -45.44     85.96                                   
REMARK 500  1 THR A 493       45.18   -179.12                                   
REMARK 500  1 LYS A 494      -75.42   -148.18                                   
REMARK 500  1 ASN A 495      140.61    160.75                                   
REMARK 500  1 THR A 500      145.09    -30.57                                   
REMARK 500  1 ASN A 509       69.38    -66.92                                   
REMARK 500  1 SER A 510      -96.89    153.63                                   
REMARK 500  1 ALA A 522       53.76   -108.67                                   
REMARK 500  2 PHE A 434      -57.42   -147.18                                   
REMARK 500  2 ASN A 435      -58.82    143.81                                   
REMARK 500  2 ALA A 444      104.12    -53.29                                   
REMARK 500  2 GLN A 457      175.83    -50.80                                   
REMARK 500  2 ILE A 461      -47.14    -29.46                                   
REMARK 500  2 SER A 462       43.85    154.79                                   
REMARK 500  2 SER A 473      -17.49    148.31                                   
REMARK 500  2 ASN A 485      -83.18    -79.70                                   
REMARK 500  2 ASN A 486       16.45   -153.94                                   
REMARK 500  2 ASN A 491      -28.79    -38.13                                   
REMARK 500  2 ASN A 492      -22.88    160.05                                   
REMARK 500  2 THR A 493       28.75    178.05                                   
REMARK 500  2 LYS A 494      -70.59   -145.86                                   
REMARK 500  2 ASN A 495      172.27    153.37                                   
REMARK 500  2 THR A 500      137.51    -26.35                                   
REMARK 500  2 ASN A 509      154.72    152.17                                   
REMARK 500  2 SER A 510      -86.61     70.10                                   
REMARK 500  2 ALA A 513      100.15   -165.97                                   
REMARK 500  2 ALA A 522       56.52   -112.01                                   
REMARK 500  3 PHE A 434      -66.69   -138.72                                   
REMARK 500  3 ASN A 435      -48.45    153.20                                   
REMARK 500  3 SER A 436       60.00   -142.14                                   
REMARK 500  3 ALA A 444      103.84    -52.76                                   
REMARK 500  3 ALA A 450       95.65    -59.11                                   
REMARK 500  3 GLN A 457      173.56    -50.18                                   
REMARK 500  3 ILE A 461      -48.66    -28.08                                   
REMARK 500  3 SER A 462       47.66    156.57                                   
REMARK 500  3 SER A 473      -13.56    146.25                                   
REMARK 500  3 ASN A 486      -20.36    151.76                                   
REMARK 500  3 ASP A 489       91.60   -161.90                                   
REMARK 500  3 ASN A 491       35.73     34.57                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     370 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 17518   RELATED DB: BMRB                                 
REMARK 900 RELATED ID: 2LAB   RELATED DB: PDB                                   
DBREF  2LAA A  420   523  UNP    P21543   AMYB_PAEPO     455    558             
SEQRES   1 A  104  GLY GLY THR GLY ASN LYS VAL THR ILE 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 SER          
SEQRES   7 A  104  PHE SER THR GLY THR SER THR TYR THR PRO GLY ASN SER          
SEQRES   8 A  104  GLY ASN ALA GLY THR ILE THR SER GLY ALA PRO ALA GLY          
SHEET    1   A 5 GLN A 457  ALA A 459  0                                        
SHEET    2   A 5 TYR A 464  ASP A 470 -1  O  TYR A 464   N  ALA A 459           
SHEET    3   A 5 LYS A 425  LYS A 431 -1  N  TYR A 430   O  ALA A 465           
SHEET    4   A 5 GLY A 501  THR A 506  1  O  TYR A 505   N  TYR A 429           
SHEET    5   A 5 THR A 515  SER A 518 -1  O  THR A 515   N  THR A 506           
SHEET    1   B 4 VAL A 454  LYS A 455  0                                        
SHEET    2   B 4 TYR A 438  PRO A 443 -1  N  ILE A 439   O  VAL A 454           
SHEET    3   B 4 LEU A 477  ASN A 482 -1  O  GLU A 478   N  ARG A 442           
SHEET    4   B 4 TRP A 488  ASP A 489 -1  O  ASP A 489   N  PHE A 481           
SHEET    1   C 4 VAL A 454  LYS A 455  0                                        
SHEET    2   C 4 TYR A 438  PRO A 443 -1  N  ILE A 439   O  VAL A 454           
SHEET    3   C 4 LEU A 477  ASN A 482 -1  O  GLU A 478   N  ARG A 442           
SHEET    4   C 4 TYR A 496  PHE A 498 -1  O  PHE A 498   N  LEU A 477           
CISPEP   1 ALA A  451    PRO A  452          1         0.04                     
CISPEP   2 ALA A  451    PRO A  452          2         0.06                     
CISPEP   3 ALA A  451    PRO A  452          3         0.06                     
CISPEP   4 ALA A  451    PRO A  452          4        -0.02                     
CISPEP   5 ALA A  451    PRO A  452          5         0.06                     
CISPEP   6 ALA A  451    PRO A  452          6         0.02                     
CISPEP   7 ALA A  451    PRO A  452          7        -0.06                     
CISPEP   8 ALA A  451    PRO A  452          8        -0.01                     
CISPEP   9 ALA A  451    PRO A  452          9        -0.03                     
CISPEP  10 ALA A  451    PRO A  452         10         0.05                     
CISPEP  11 ALA A  451    PRO A  452         11        -0.02                     
CISPEP  12 ALA A  451    PRO A  452         12        -0.05                     
CISPEP  13 ALA A  451    PRO A  452         13        -0.03                     
CISPEP  14 ALA A  451    PRO A  452         14        -0.06                     
CISPEP  15 ALA A  451    PRO A  452         15        -0.02                     
CISPEP  16 ALA A  451    PRO A  452         16         0.02                     
CISPEP  17 ALA A  451    PRO A  452         17        -0.04                     
CISPEP  18 ALA A  451    PRO A  452         18         0.00                     
CISPEP  19 ALA A  451    PRO A  452         19         0.00                     
CISPEP  20 ALA A  451    PRO A  452         20         0.02                     
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                         
MODEL        1                                                                  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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