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Database: PDB
Entry: 5Y22
LinkDB: 5Y22
Original site: 5Y22 
HEADER    SUGAR BINDING PROTEIN                   23-JUL-17   5Y22              
TITLE     NMR-BASED MODEL OF THE 22 AMINO ACID PEPTIDE IN POLYSIALYLTRANSFERASE 
TITLE    2 DOMAIN (PSTD) OF THE POLYSIALYLTRANSFERASE ST8SIA IV                 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: 22AA-PSTD PEPTIDE;                                         
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 258-279;                                      
COMPND   5 EC: 2.4.99.-;                                                        
COMPND   6 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                                                 
KEYWDS    POLYSIALYLTRANSFERASE DOMAIN (PSTD) POLYSIALYLTRANSFERASE ST8SIA IV   
KEYWDS   2 POLYSIALIC ACID (POLYSIA), SUGAR BINDING PROTEIN                     
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    B.LU,S.M.LIAO,J.M.HUANG,Z.L.LU,D.CHEN,X.H.LIU,G.P.ZHOU,R.B.HUANG      
REVDAT   2   14-JUN-23 5Y22    1       REMARK                                   
REVDAT   1   29-NOV-17 5Y22    0                                                
JRNL        AUTH   B.LU,S.M.LIAO,D.CHEN,X.H.LIU,G.P.ZHOU,R.B.HUANG              
JRNL        TITL   NMR-BASED MODEL OF THE 22 AMINO ACID PEPTIDE IN              
JRNL        TITL 2 POLYSIALYLTRANSFERASE DOMAIN (PSTD) OF THE                   
JRNL        TITL 3 POLYSIALYLTRANSFERASE ST8SIA IV                              
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : NMRPIPE 8.9, CNS 1.2.1                               
REMARK   3   AUTHORS     : DELAGLIO, GRZESIEK, VUISTER, ZHU, PFEIFER AND BAX    
REMARK   3                 (NMRPIPE), BRUNGER, ADAMS, CLORE, GROS, NILGES AND   
REMARK   3                 READ (CNS)                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5Y22 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 25-JUL-17.                  
REMARK 100 THE DEPOSITION ID IS D_1300003524.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 6.7                                
REMARK 210  IONIC STRENGTH                 : 0                                  
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : 1.0 MM 22AA-PSTD PEPTIDE, 40 %     
REMARK 210                                   TRIFLUOROETHANOL-D3,               
REMARK 210                                   TRIFLUOROETHANOL/WATER             
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 2D 1H-13C HSQC;    
REMARK 210                                   2D 1H-1H NOESY; 2D 1H-1H TOCSY     
REMARK 210  SPECTROMETER FIELD STRENGTH    : 800 MHZ                            
REMARK 210  SPECTROMETER MODEL             : DD2                                
REMARK 210  SPECTROMETER MANUFACTURER      : AGILENT                            
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : ANALYSIS 2.4, ARIA 2.3.1           
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 100                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST         
REMARK 210                                   ENERGY                             
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  2 PRO A  21       27.63    -78.79                                   
REMARK 500  4 PRO A  21      105.48    -43.11                                   
REMARK 500  5 ARG A   2      121.37     73.39                                   
REMARK 500  5 PRO A  21       88.99    -61.47                                   
REMARK 500  8 PRO A  21       84.53    -63.80                                   
REMARK 500 10 ILE A  18       91.97     52.56                                   
REMARK 500 11 ILE A  18       77.89     47.27                                   
REMARK 500 11 PRO A  21       44.10    -76.55                                   
REMARK 500 12 ILE A  18       71.92   -105.62                                   
REMARK 500 12 PRO A  21      102.56    -47.97                                   
REMARK 500 13 ILE A  18       84.62     60.13                                   
REMARK 500 17 ARG A   2      123.53     70.07                                   
REMARK 500 17 PRO A  21      105.96    -55.95                                   
REMARK 500 18 ASN A  14      -63.16    -93.67                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 36109   RELATED DB: BMRB                                 
REMARK 900 NMR-BASED MODEL OF THE 22 AMINO ACID PEPTIDE IN                      
REMARK 900 POLYSIALYLTRANSFERASE DOMAIN (PSTD) OF THE POLYSIALYLTRANSFERASE     
REMARK 900 ST8SIA IV                                                            
DBREF  5Y22 A    1    22  UNP    Q92187   SIA8D_HUMAN    258    279             
SEQRES   1 A   22  LEU ARG LEU ILE HIS ALA VAL ARG GLY TYR TRP LEU THR          
SEQRES   2 A   22  ASN LYS VAL PRO ILE LYS ARG PRO SER                          
HELIX    1 AA1 ARG A    2  THR A   13  1                                  12    
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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