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Database: PDB
Entry: 2M05
LinkDB: 2M05
Original site: 2M05 
HEADER    UNKNOWN FUNCTION                        20-OCT-12   2M05              
TITLE     STRUCTURE OF MODULE 2 FROM THE E1 DOMAIN OF C. ELEGANS APL-1          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: BETA-AMYLOID-LIKE PROTEIN;                                 
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: MODULE 2 OF E1 DOMAIN;                                     
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: CAENORHABDITIS ELEGANS;                         
SOURCE   3 ORGANISM_COMMON: NEMATODE;                                           
SOURCE   4 ORGANISM_TAXID: 6239;                                                
SOURCE   5 GENE: APL-1, C42D8.8;                                                
SOURCE   6 EXPRESSION_SYSTEM: KOMAGATAELLA PASTORIS;                            
SOURCE   7 EXPRESSION_SYSTEM_COMMON: PICHIA PASTORIS;                           
SOURCE   8 EXPRESSION_SYSTEM_TAXID: 4922                                        
KEYWDS    APL-1, AMYLOID PRECURSOR PROTEIN, UNKNOWN FUNCTION                    
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    M.G.HINDS,S.LEONG                                                     
REVDAT   3   01-JAN-14 2M05    1       JRNL                                     
REVDAT   2   25-DEC-13 2M05    1       JRNL                                     
REVDAT   1   23-OCT-13 2M05    0                                                
JRNL        AUTH   S.L.LEONG,T.R.YOUNG,K.J.BARNHAM,A.G.WEDD,M.G.HINDS,Z.XIAO,   
JRNL        AUTH 2 R.CAPPAI                                                     
JRNL        TITL   QUANTIFICATION OF COPPER BINDING TO AMYLOID PRECURSOR        
JRNL        TITL 2 PROTEIN DOMAIN 2 AND ITS CAENORHABDITIS ELEGANS ORTHOLOG.    
JRNL        TITL 3 IMPLICATIONS FOR BIOLOGICAL FUNCTION.                        
JRNL        REF    METALLOMICS                   V.   6   105 2013              
JRNL        REFN                   ISSN 1756-5901                               
JRNL        PMID   24276282                                                     
JRNL        DOI    10.1039/C3MT00258F                                           
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : XPLOR-NIH                                            
REMARK   3   AUTHORS     : SCHWIETERS, KUSZEWSKI, TJANDRA AND CLORE             
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2M05 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-OCT-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB103041.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 303                                
REMARK 210  PH                             : 6.9                                
REMARK 210  IONIC STRENGTH                 : 10                                 
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 0.5 MM APL-1, 0.5 MM [U-100%       
REMARK 210                                   15N] APL-1, 0.5 MM [U-100% 13C; U  
REMARK 210                                   -100% 15N] APL-1, 90% H2O/10% D2O  
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 3D HNCA; 3D        
REMARK 210                                   HNCO; 3D HN(CO)CA; 3D HNCACB; 3D   
REMARK 210                                   HBHA(CO)NH; 3D HCCH-TOCSY; 3D      
REMARK 210                                   C(CO)NH; 3D 1H-15N NOESY; 3D 1H-   
REMARK 210                                   13C NOESY ALIPHATIC; 2D 1H-1H      
REMARK 210                                   NOESY; 3D CBCA(CO)NH               
REMARK 210  SPECTROMETER FIELD STRENGTH    : 800 MHZ; 600 MHZ                   
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : TOPSPIN, XEASY, CYANA              
REMARK 210   METHOD USED                   : DGSA-DISTANCE GEOMETRY SIMULATED   
REMARK 210                                   ANNEALING                          
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 256                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LEAST          
REMARK 210                                   RESTRAINT VIOLATIONS               
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: 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 GLN A 145       76.89    -59.07                                   
REMARK 500  1 LEU A 179      -98.95   -112.56                                   
REMARK 500  1 ALA A 183      161.29    -34.97                                   
REMARK 500  1 LEU A 184      -67.37    -15.39                                   
REMARK 500  1 ASP A 185       68.34   -119.49                                   
REMARK 500  2 GLN A 145       76.91    -59.26                                   
REMARK 500  2 LEU A 179      -99.00   -112.65                                   
REMARK 500  2 ALA A 183      161.46    -34.91                                   
REMARK 500  2 LEU A 184      -67.31    -15.44                                   
REMARK 500  2 ASP A 185       68.38   -119.71                                   
REMARK 500  3 GLN A 145       76.89    -59.12                                   
REMARK 500  3 LEU A 179      -99.11   -112.17                                   
REMARK 500  3 ALA A 183      161.40    -34.96                                   
REMARK 500  3 LEU A 184      -67.46    -15.33                                   
REMARK 500  3 ASP A 185       68.46   -119.54                                   
REMARK 500  4 GLN A 145       76.71    -59.10                                   
REMARK 500  4 LEU A 179      -99.35   -112.11                                   
REMARK 500  4 ALA A 183      161.58    -34.94                                   
REMARK 500  4 LEU A 184      -67.31    -15.38                                   
REMARK 500  5 GLN A 145       77.04    -59.08                                   
REMARK 500  5 LEU A 179      -99.07   -112.61                                   
REMARK 500  5 ALA A 183      161.24    -34.88                                   
REMARK 500  5 LEU A 184      -67.28    -15.37                                   
REMARK 500  5 ASP A 185       68.40   -119.55                                   
REMARK 500  6 GLN A 145       77.10    -59.17                                   
REMARK 500  6 SER A 165     -167.94    -78.55                                   
REMARK 500  6 LEU A 179      -99.08   -112.09                                   
REMARK 500  6 ALA A 183      161.30    -34.93                                   
REMARK 500  6 LEU A 184      -67.23    -15.44                                   
REMARK 500  6 ASP A 185       68.23   -119.51                                   
REMARK 500  7 GLN A 145       76.86    -59.19                                   
REMARK 500  7 LEU A 179      -99.05   -112.51                                   
REMARK 500  7 ALA A 183      161.77    -35.02                                   
REMARK 500  7 LEU A 184      -67.37    -15.40                                   
REMARK 500  7 ASP A 185       68.07   -119.88                                   
REMARK 500  8 GLN A 145       77.25    -58.95                                   
REMARK 500  8 LEU A 179      -98.91   -112.37                                   
REMARK 500  8 ALA A 183      161.06    -35.01                                   
REMARK 500  8 LEU A 184      -67.34    -15.31                                   
REMARK 500  8 ASP A 185       68.26   -119.27                                   
REMARK 500  9 GLN A 145       77.02    -58.94                                   
REMARK 500  9 LEU A 179      -98.89   -112.20                                   
REMARK 500  9 ALA A 183      161.27    -35.06                                   
REMARK 500  9 LEU A 184      -67.35    -15.37                                   
REMARK 500  9 ASP A 185       68.31   -119.42                                   
REMARK 500 10 GLN A 145       76.89    -59.10                                   
REMARK 500 10 LEU A 179      -99.24   -112.00                                   
REMARK 500 10 ALA A 183      161.60    -35.00                                   
REMARK 500 10 LEU A 184      -67.32    -15.31                                   
REMARK 500 10 ASP A 185       68.77   -119.99                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     106 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 18794   RELATED DB: BMRB                                 
DBREF  2M05 A  135   197  UNP    Q10651   A4_CAEEL       135    197             
SEQADV 2M05 GLU A  133  UNP  Q10651              EXPRESSION TAG                 
SEQADV 2M05 ALA A  134  UNP  Q10651              EXPRESSION TAG                 
SEQRES   1 A   65  GLU ALA CYS GLN PHE SER HIS VAL ASN SER ARG ASP GLN          
SEQRES   2 A   65  CYS ASN ASP TYR GLN HIS TRP LYS ASP GLU ALA GLY LYS          
SEQRES   3 A   65  GLN CYS LYS THR LYS LYS SER LYS GLY ASN LYS ASP MET          
SEQRES   4 A   65  ILE VAL ARG SER PHE ALA VAL LEU GLU PRO CYS ALA LEU          
SEQRES   5 A   65  ASP MET PHE THR GLY VAL GLU PHE VAL CYS CYS PRO ASN          
HELIX    1   1 ASP A  148  LYS A  163  1                                  16    
SHEET    1   A 3 GLN A 136  ASN A 141  0                                        
SHEET    2   A 3 GLY A 189  CYS A 195 -1  O  CYS A 194   N  GLN A 136           
SHEET    3   A 3 ILE A 172  VAL A 178 -1  N  ILE A 172   O  CYS A 195           
SSBOND   1 CYS A  135    CYS A  195                          1555   1555  2.02  
SSBOND   2 CYS A  146    CYS A  182                          1555   1555  2.03  
SSBOND   3 CYS A  160    CYS A  194                          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                         
MODEL        1                                                                  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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