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Database: PDB
Entry: 2L87
LinkDB: 2L87
Original site: 2L87 
HEADER    SIGNALING PROTEIN                       06-JAN-11   2L87              
TITLE     THE 27-RESIDUE N-TERMINUS CCR5-PEPTIDE IN A TERNARY COMPLEX WITH HIV-1
TITLE    2 GP120 AND A CD4-MIMIC PEPTIDE                                        
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: C-C CHEMOKINE RECEPTOR TYPE 5;                             
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: N-TERMINAL DOMAIN, RESIDUES 1-27;                          
COMPND   5 SYNONYM: CCR5, C-C CKR-5, CC-CKR-5, CCR5, CHEMR13, HIV-1 FUSION      
COMPND   6 CORECEPTOR;                                                          
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 MUTATION: 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: CHEMICAL SYNTHESIS                                    
KEYWDS    HELIX, HIV CO-RECEPTOR, SIGNALING PROTEIN                             
EXPDTA    SOLUTION NMR                                                          
NUMMDL    10                                                                    
AUTHOR    E.SCHNUR,E.NOAH,I.AYZENSHTAT,H.SARGSYAN,T.INUI,F.X.DING,B.ARSHAVA,    
AUTHOR   2 Y.SAGI,N.KESSLER,R.LEVY,T.SCHERF,F.NAIDER,J.ANGLISTER                
REVDAT   1   27-JUL-11 2L87    0                                                
JRNL        AUTH   E.SCHNUR,E.NOAH,I.AYZENSHTAT,H.SARGSYAN,T.INUI,F.X.DING,     
JRNL        AUTH 2 B.ARSHAVA,Y.SAGI,N.KESSLER,R.LEVY,T.SCHERF,F.NAIDER,         
JRNL        AUTH 3 J.ANGLISTER                                                  
JRNL        TITL   THE CONFORMATION AND ORIENTATION OF A 27-RESIDUE CCR5        
JRNL        TITL 2 PEPTIDE IN A TERNARY COMPLEX WITH HIV-1 GP120 AND A          
JRNL        TITL 3 CD4-MIMIC PEPTIDE.                                           
JRNL        REF    J.MOL.BIOL.                   V. 410   778 2011              
JRNL        REFN                   ISSN 0022-2836                               
JRNL        PMID   21763489                                                     
JRNL        DOI    10.1016/J.JMB.2011.04.023                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-KUNSTLEVE,    
REMARK   3  JIANG,KUSZEWSKI,NILGES,PANNU,READ,RICE,SIMONSON,WARREN              
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2L87 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 12-JAN-11.                  
REMARK 100 THE RCSB ID CODE IS RCSB102078.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : NULL                               
REMARK 210  PH                             : 7.0                                
REMARK 210  IONIC STRENGTH                 : 300                                
REMARK 210  PRESSURE                       : NULL                               
REMARK 210  SAMPLE CONTENTS                : 1MM NT-CCR5; 0.1MM GP120/          
REMARK 210                                   CD4MIMIC; 95% H2O/5% D2O           
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-1H NOESY                     
REMARK 210  SPECTROMETER FIELD STRENGTH    : 800 MHZ                            
REMARK 210  SPECTROMETER MODEL             : DRX                                
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NMRVIEW, CNS                       
REMARK 210   METHOD USED                   : DGSA-DISTANCE GEOMETRY SIMULATED   
REMARK 210                                   ANNEALING                          
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 50                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 10                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST 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 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER;                   
REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                            
REMARK 465   MODELS 1-10                                                        
REMARK 465     RES C SSSEQI                                                     
REMARK 465     MET A     1                                                      
REMARK 465     ASP A     2                                                      
REMARK 465     TYR A     3                                                      
REMARK 465     GLN A     4                                                      
REMARK 465     VAL A     5                                                      
REMARK 465     SER A     6                                                      
REMARK 465     ASN A    24                                                      
REMARK 465     VAL A    25                                                      
REMARK 465     LYS A    26                                                      
REMARK 465     GLN A    27                                                      
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 PRO A   8       28.39    -78.74                                   
REMARK 500  1 PRO A  19       43.65    -71.66                                   
REMARK 500  2 PRO A   8       25.16    -63.22                                   
REMARK 500  2 PRO A  19       48.17    -78.30                                   
REMARK 500  3 PRO A   8       29.18    -79.24                                   
REMARK 500  3 SER A  17      -97.24    -46.96                                   
REMARK 500  3 PRO A  19       32.31    -77.69                                   
REMARK 500  4 PRO A   8       25.61    -63.48                                   
REMARK 500  4 PRO A  19       44.57    -72.44                                   
REMARK 500  5 PRO A  19       42.15    -70.81                                   
REMARK 500  6 PRO A  19       45.68    -70.25                                   
REMARK 500  7 PRO A   8        9.24    -68.81                                   
REMARK 500  7 PRO A  19       40.72    -74.65                                   
REMARK 500  8 PRO A   8       30.27    -76.35                                   
REMARK 500  8 PRO A  19       43.56    -72.16                                   
REMARK 500  9 PRO A   8     -125.83    -89.66                                   
REMARK 500  9 ILE A   9       -6.80    -53.73                                   
REMARK 500  9 ASN A  13       21.56    -76.78                                   
REMARK 500  9 TYS A  14       -9.76    -59.61                                   
REMARK 500  9 PRO A  19       41.88    -68.62                                   
REMARK 500 10 PRO A   8       26.79    -76.33                                   
REMARK 500 10 SER A  17      -91.35    -51.45                                   
REMARK 500 10 PRO A  19       37.26    -74.23                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 17395   RELATED DB: BMRB                                 
DBREF  2L87 A    1    27  UNP    P51681   CCR5_HUMAN       1     27             
SEQADV 2L87 ALA A   20  UNP  P51681    CYS    20 ENGINEERED MUTATION            
SEQRES   1 A   27  MET ASP TYR GLN VAL SER SER PRO ILE TYS ASP ILE ASN          
SEQRES   2 A   27  TYS TYR THR SER GLU PRO ALA GLN LYS ILE ASN VAL LYS          
SEQRES   3 A   27  GLN                                                          
MODRES 2L87 TYS A   10  TYR  O-SULFO-L-TYROSINE                                 
MODRES 2L87 TYS A   14  TYR  O-SULFO-L-TYROSINE                                 
HET    TYS  A  10      24                                                       
HET    TYS  A  14      24                                                       
HETNAM     TYS O-SULFO-L-TYROSINE                                               
FORMUL   1  TYS    2(C9 H11 N O6 S)                                             
HELIX    1   1 ILE A    9  ILE A   12  5                                   4    
HELIX    2   2 ASN A   13  GLU A   18  1                                   6    
LINK         C   TYS A  10                 N   ASP A  11     1555   1555  1.33  
LINK         C   TYS A  14                 N   TYR A  15     1555   1555  1.33  
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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