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Database: PDB
Entry: 2L79
LinkDB: 2L79
Original site: 2L79 
HEADER    HYDROLASE                               03-DEC-10   2L79              
TITLE     SOLUTION NMR STRUCTURE OF PAP248-286 IN 30% TFE                       
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PROSTATIC ACID PHOSPHATASE;                                
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 248-286;                                      
COMPND   5 SYNONYM: PAP;                                                        
COMPND   6 EC: 3.1.3.2;                                                         
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 SYNTHETIC: YES;                                                      
SOURCE   3 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   4 ORGANISM_COMMON: HUMAN;                                              
SOURCE   5 ORGANISM_TAXID: 9606;                                                
SOURCE   6 OTHER_DETAILS: PURCHASED FROM FROM A VENDOR                          
KEYWDS    PAP248-286, SEVI, AMYLOID, HYDROLASE                                  
EXPDTA    SOLUTION NMR                                                          
NUMMDL    10                                                                    
AUTHOR    R.NANGA,J.R.BRENDER,N.POPOVYCH,A.RAMAMOORTHY                          
REVDAT   1   29-DEC-10 2L79    0                                                
JRNL        AUTH   J.R.BRENDER,R.NANGA,N.POPOVYCH,R.SOONG,P.M.MACDONALD,        
JRNL        AUTH 2 R.AYYALUSAMY                                                 
JRNL        TITL   SOLUTION NMR STRUCTURE OF PAP248-286 IN TFE                  
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CYANA, TALOS                                         
REMARK   3   AUTHORS     : GUNTERT, MUMENTHALER AND WUTHRICH (CYANA),           
REMARK   3                 CORNILESCU, DELAGLIO AND BAX (TALOS)                 
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2L79 COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 06-DEC-10.                  
REMARK 100 THE RCSB ID CODE IS RCSB102044.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 7.5                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 1.2 MM PAP248-286-1; 20 MM         
REMARK 210                                   SODIUM PHOSPHATE-2; 10 % [U-99%    
REMARK 210                                   2H] D2O-3; 30 % [U-99% 2H] TFE-4;  
REMARK 210                                   TRIFLUOROETHANOL/WATER             
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-1H TOCSY; 2D 1H-1H NOESY     
REMARK 210  SPECTROMETER FIELD STRENGTH    : 900 MHZ                            
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : CYANA, MOLMOL, SPARKY,             
REMARK 210                                   PROCHECKNMR, TOPSPIN               
REMARK 210   METHOD USED                   : TORSION ANGLE DYNAMICS,            
REMARK 210                                   SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 1000                               
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 10                                 
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    VAL A    17     H    ILE A    20              1.79            
REMARK 500   O    VAL A    15     H    ASN A    18              1.82            
REMARK 500   O    LEU A    16     H    GLU A    19              1.82            
REMARK 500   O    GLY A    14     H    VAL A    17              1.83            
REMARK 500   O    GLY A    13     H    LEU A    16              1.84            
REMARK 500   O    ALA A    27     H    ILE A    30              1.85            
REMARK 500   O    GLN A    12     H    VAL A    15              1.89            
REMARK 500   O    ASN A    22     H    LYS A    25              1.92            
REMARK 500   O    ASN A    18     H    LEU A    21              1.96            
REMARK 500   O    ILE A    20     H    MET A    24              1.98            
REMARK 500   O    MET A    24     H    THR A    28              2.00            
REMARK 500   O    GLY A    14    HG21  VAL A    17              2.00            
REMARK 500   O    GLY A    14    HG12  VAL A    17              2.00            
REMARK 500   O    ILE A    20     HD1  HIS A    23              2.03            
REMARK 500   O    GLN A    12    HG21  VAL A    15              2.04            
REMARK 500   O    GLU A    19     H    ASN A    22              2.07            
REMARK 500  HD11  ILE A    37     OXT  TYR A    39              2.08            
REMARK 500   O    LEU A    11     H    GLY A    14              2.08            
REMARK 500   O    GLN A    12    HG12  VAL A    15              2.08            
REMARK 500   O    VAL A    17    HG23  ILE A    20              2.09            
REMARK 500   O    ARG A    26     H    GLN A    29              2.13            
REMARK 500   O    HIS A    23     H    ARG A    26              2.18            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
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  1 TYR A  39   C     TYR A  39   OXT     0.271                       
REMARK 500  2 TYR A  39   C     TYR A  39   OXT     0.271                       
REMARK 500  3 TYR A  39   C     TYR A  39   OXT     0.271                       
REMARK 500  4 TYR A  39   C     TYR A  39   OXT     0.271                       
REMARK 500  5 TYR A  39   C     TYR A  39   OXT     0.271                       
REMARK 500  6 TYR A  39   C     TYR A  39   OXT     0.271                       
REMARK 500  7 TYR A  39   C     TYR A  39   OXT     0.271                       
REMARK 500  8 TYR A  39   C     TYR A  39   OXT     0.271                       
REMARK 500  9 TYR A  39   C     TYR A  39   OXT     0.271                       
REMARK 500 10 TYR A  39   C     TYR A  39   OXT     0.271                       
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 ARG A  10      114.82   -175.35                                   
REMARK 500  1 ILE A  30       81.88   -174.10                                   
REMARK 500  1 PRO A  31     -178.70    -69.80                                   
REMARK 500  1 TYR A  33     -172.33    -69.39                                   
REMARK 500  1 LEU A  36      -69.92   -126.16                                   
REMARK 500  2 ALA A  27       31.38    -86.16                                   
REMARK 500  2 ILE A  30       78.14   -168.38                                   
REMARK 500  2 TYR A  33     -169.31   -105.40                                   
REMARK 500  2 ILE A  37       30.27    -98.66                                   
REMARK 500  3 LYS A   6      149.24   -174.85                                   
REMARK 500  3 GLU A   7       74.74   -114.92                                   
REMARK 500  3 GLN A  29       34.27     39.83                                   
REMARK 500  3 PRO A  31     -171.21    -69.68                                   
REMARK 500  3 LYS A  34       83.94     45.48                                   
REMARK 500  4 LYS A   8      111.37   -177.11                                   
REMARK 500  4 ILE A  30       74.89     64.66                                   
REMARK 500  4 LYS A  35      -70.95    -63.53                                   
REMARK 500  4 LEU A  36      -66.52   -123.52                                   
REMARK 500  5 LYS A   6     -173.40    -67.92                                   
REMARK 500  5 THR A  28       34.88     38.96                                   
REMARK 500  5 PRO A  31     -171.10    -69.71                                   
REMARK 500  5 LYS A  34       84.04     45.59                                   
REMARK 500  5 LYS A  35      -74.48    -78.65                                   
REMARK 500  6 GLN A   5       57.25   -108.01                                   
REMARK 500  6 ALA A  27       32.42    -85.64                                   
REMARK 500  6 ILE A  30       68.72     60.24                                   
REMARK 500  6 PRO A  31     -175.83    -69.77                                   
REMARK 500  6 TYR A  33     -166.39    -65.26                                   
REMARK 500  6 LEU A  36      -72.16    -53.55                                   
REMARK 500  7 GLN A  12       34.81     39.70                                   
REMARK 500  7 ALA A  27       31.30    -86.21                                   
REMARK 500  7 THR A  28       34.88     39.45                                   
REMARK 500  7 ILE A  30       75.30     64.90                                   
REMARK 500  7 TYR A  33     -172.88    -60.07                                   
REMARK 500  8 ARG A  10      128.85   -171.10                                   
REMARK 500  8 ALA A  27       31.66    -86.19                                   
REMARK 500  8 TYR A  33     -174.06    -61.99                                   
REMARK 500  9 GLU A   7      -71.53   -134.74                                   
REMARK 500  9 LEU A  11      -74.15    -63.67                                   
REMARK 500  9 ILE A  30       71.34     64.04                                   
REMARK 500  9 PRO A  31     -171.27    -69.86                                   
REMARK 500  9 TYR A  33     -171.11    -69.96                                   
REMARK 500 10 LYS A   8       66.00   -118.41                                   
REMARK 500 10 THR A  28       34.66     39.59                                   
REMARK 500 10 ILE A  30       73.91     64.31                                   
REMARK 500 10 PRO A  31       77.88    -69.80                                   
REMARK 500 10 TYR A  33     -168.19    -61.01                                   
REMARK 500 10 LYS A  35      175.16    -49.95                                   
REMARK 500 10 LEU A  36      -68.49   -129.57                                   
REMARK 500 10 ILE A  37     -176.65    -66.27                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2L77   RELATED DB: PDB                                   
REMARK 900 SOLUTION STRUCTURE OF PAP248-286 IN 50% TFE                          
REMARK 900 RELATED ID: 17347   RELATED DB: BMRB                                 
DBREF  2L79 A    1    39  UNP    P15309   PPAP_HUMAN     248    286             
SEQRES   1 A   39  GLY ILE HIS LYS GLN LYS GLU LYS SER ARG LEU GLN GLY          
SEQRES   2 A   39  GLY VAL LEU VAL ASN GLU ILE LEU ASN HIS MET LYS ARG          
SEQRES   3 A   39  ALA THR GLN ILE PRO SER TYR LYS LYS LEU ILE MET TYR          
HELIX    1   1 LEU A   11  ASN A   18  5                                   8    
HELIX    2   2 GLU A   19  GLN A   29  1                                  11    
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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