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Database: PDB
Entry: 6FGP
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HEADER    PROTEIN BINDING                         11-JAN-18   6FGP              
TITLE     NMR SOLUTION STRUCTURE OF MONOMERIC CCL5 IN COMPLEX WITH A DOUBLY-    
TITLE    2 SULFATED N-TERMINAL SEGMENT OF CCR5                                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: C-C CHEMOKINE RECEPTOR TYPE 5;                             
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: CCR5,CHEMR13,HIV-1 FUSION CORECEPTOR;                       
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 OTHER_DETAILS: N-TERMINAL SEGMENT OF CCR5, DOUBLY-SULFATED AT        
COMPND   7 POSITION Y10 AND Y14 THAT WERE SYNTHESIZED BY SOLID-PHASE PEPTIDE-   
COMPND   8 SYNTHESIS;                                                           
COMPND   9 MOL_ID: 2;                                                           
COMPND  10 MOLECULE: C-C MOTIF CHEMOKINE 5;                                     
COMPND  11 CHAIN: B;                                                            
COMPND  12 SYNONYM: EOCP,EOSINOPHIL CHEMOTACTIC CYTOKINE,SIS-DELTA,SMALL-       
COMPND  13 INDUCIBLE CYTOKINE A5,T CELL-SPECIFIC PROTEIN P228,TCP228,T-CELL-    
COMPND  14 SPECIFIC PROTEIN RANTES;                                             
COMPND  15 ENGINEERED: YES;                                                     
COMPND  16 MUTATION: YES;                                                       
COMPND  17 OTHER_DETAILS: CHEMOKINE PROTEIN (CONSIST P9S AND E66S MUTATIONS).   
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 MOL_ID: 2;                                                           
SOURCE   7 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   8 ORGANISM_COMMON: HUMAN;                                              
SOURCE   9 ORGANISM_TAXID: 9606;                                                
SOURCE  10 GENE: CCL5, D17S136E, SCYA5;                                         
SOURCE  11 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  12 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    CHEMOKINE COMPLEX NMR, PROTEIN BINDING                                
EXPDTA    SOLUTION NMR                                                          
NUMMDL    10                                                                    
AUTHOR    J.ANGLISTER,M.ABAYEV                                                  
REVDAT   4   11-SEP-19 6FGP    1       COMPND SOURCE REMARK DBREF               
REVDAT   4 2                   1       SEQADV SEQRES HELIX  SHEET               
REVDAT   4 3                   1       SSBOND ATOM                              
REVDAT   3   08-MAY-19 6FGP    1       REMARK                                   
REVDAT   2   13-JUN-18 6FGP    1       JRNL                                     
REVDAT   1   18-APR-18 6FGP    0                                                
JRNL        AUTH   M.ABAYEV,J.P.G.L.M.RODRIGUES,G.SRIVASTAVA,B.ARSHAVA,         
JRNL        AUTH 2 L.JAREMKO,M.JAREMKO,F.NAIDER,M.LEVITT,J.ANGLISTER            
JRNL        TITL   THE SOLUTION STRUCTURE OF MONOMERIC CCL5 IN COMPLEX WITH A   
JRNL        TITL 2 DOUBLY SULFATED N-TERMINAL SEGMENT OF CCR5.                  
JRNL        REF    FEBS J.                       V. 285  1988 2018              
JRNL        REFN                   ISSN 1742-4658                               
JRNL        PMID   29619777                                                     
JRNL        DOI    10.1111/FEBS.14460                                           
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : HADDOCK                                              
REMARK   3   AUTHORS     : BONVIN                                               
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 6FGP COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 11-JAN-18.                  
REMARK 100 THE DEPOSITION ID IS D_1200008183.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 310; 310; 310                      
REMARK 210  PH                             : 4.8; 4.8; 4.8                      
REMARK 210  IONIC STRENGTH                 : 130; 130; 130                      
REMARK 210  PRESSURE                       : 1 ATM; 1 ATM; 1 ATM                
REMARK 210  SAMPLE CONTENTS                : 120 UM [U-15N] CCL5(P9S)/NT        
REMARK 210                                   -CCR5(1-27), 90% H2O/10% D2O;      
REMARK 210                                   120 UM [U-13C] CCL5(P9S)/NT-       
REMARK 210                                   CCR5(1-27), 90% H2O/10% D2O; 120   
REMARK 210                                   UM U-15N;13C CCL5(P9S)/NT-CCR5(1-  
REMARK 210                                   27), 90% H2O/10% D2O               
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 3D HNCACB; 3D CBCA(CO)NH; 3D       
REMARK 210                                   HNCO; 3D HCCH-TOCSY; 3D CCH-       
REMARK 210                                   TOCSY; 3D HCC(CO)NH-TOCSY; 3D 1H-  
REMARK 210                                   15N TOCSY; 3D 1H-15N NOESY; 3D     
REMARK 210                                   1H-13C NOESY ALIPHATIC; 3D 1H-     
REMARK 210                                   13C NOESY AROMATIC; 2D 1H-1H       
REMARK 210                                   NOESY (DOUBLE FILTER); 2D 1H-1H    
REMARK 210                                   TOCSY (DOUBLE FILTER); 3D 1H-13C   
REMARK 210                                   NOESY (EDITED/FILTERED)            
REMARK 210  SPECTROMETER FIELD STRENGTH    : 800 MHZ                            
REMARK 210  SPECTROMETER MODEL             : AVANCE III                         
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NMRVIEW, XPLOR-NIH, CYANA          
REMARK 210   METHOD USED                   : DISTANCE GEOMETRY                  
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 106                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 10                                 
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1070 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 7810 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -1.0 KCAL/MOL                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
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     GLY B     0                                                      
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                                                                      
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 SER A   7       93.75     66.20                                   
REMARK 500  1 TYS A  10      -55.29     70.82                                   
REMARK 500  1 ILE A  12     -114.12    -87.93                                   
REMARK 500  1 GLU A  18      -57.27   -135.80                                   
REMARK 500  1 THR B  30      -77.94    -65.99                                   
REMARK 500  1 SER B  31      -20.83   -146.73                                   
REMARK 500  1 SER B  66      -71.08    -86.69                                   
REMARK 500  2 SER A   7       81.22     60.88                                   
REMARK 500  2 TYS A  10      -62.47     71.76                                   
REMARK 500  2 ILE A  12     -119.37   -102.07                                   
REMARK 500  2 THR B  30      -80.43    -58.65                                   
REMARK 500  2 SER B  31      -33.57   -141.60                                   
REMARK 500  3 TYS A  10      -59.68     67.46                                   
REMARK 500  3 ILE A  12     -108.15    -93.94                                   
REMARK 500  3 ASN A  13      -71.27    -25.81                                   
REMARK 500  3 ASN A  24       79.69     59.21                                   
REMARK 500  3 LYS A  26       66.51     65.22                                   
REMARK 500  3 THR B  30      -80.67    -87.64                                   
REMARK 500  3 THR B  43     -167.76    -79.05                                   
REMARK 500  3 MET B  67      171.17     41.77                                   
REMARK 500  4 SER A   7       97.20     63.99                                   
REMARK 500  4 TYS A  10      -49.56     72.13                                   
REMARK 500  4 ILE A  12     -111.66    -96.51                                   
REMARK 500  4 SER B  31      -41.90   -161.87                                   
REMARK 500  5 SER A   7       85.53     60.03                                   
REMARK 500  5 TYS A  10      -52.98     71.72                                   
REMARK 500  5 ILE A  12     -115.02    -97.45                                   
REMARK 500  5 SER B  31      -33.15   -148.49                                   
REMARK 500  6 SER A   7       82.31     51.44                                   
REMARK 500  6 TYS A  10      -52.77     71.52                                   
REMARK 500  6 ILE A  12     -121.52    -96.11                                   
REMARK 500  6 PRO A  19        4.27    -69.75                                   
REMARK 500  6 THR B  30      -72.95    -62.48                                   
REMARK 500  6 SER B  31      -24.70   -151.61                                   
REMARK 500  7 TYS A  10      -65.48     68.31                                   
REMARK 500  7 ILE A  12      -97.30    -92.18                                   
REMARK 500  7 ASN A  24       94.54     67.88                                   
REMARK 500  7 THR B  30      -74.96    -79.23                                   
REMARK 500  7 SER B  66       72.92   -152.29                                   
REMARK 500  7 MET B  67      170.07     42.64                                   
REMARK 500  8 TYR A   3       85.06     59.39                                   
REMARK 500  8 TYS A  10      -47.42     72.50                                   
REMARK 500  8 ILE A  12     -117.39   -102.83                                   
REMARK 500  8 ASN A  13      -65.80    -22.65                                   
REMARK 500  8 SER A  17       46.58    -79.59                                   
REMARK 500  8 GLU A  18       36.94   -142.82                                   
REMARK 500  8 ILE A  23     -150.84   -115.32                                   
REMARK 500  8 VAL A  25      147.92     71.28                                   
REMARK 500  8 LYS A  26       35.16    -79.21                                   
REMARK 500  8 TYR B   3      159.52     68.87                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS      77 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2L87   RELATED DB: PDB                                   
REMARK 900 PDB NT-CCR5 IN A TERNARY COMPLEX WITH HIV-1 GP120 AND A CD4-MIMIC    
REMARK 900 PEPTIDE                                                              
REMARK 900 RELATED ID: 34232   RELATED DB: BMRB                                 
REMARK 900 NMR SOLUTION STRUCTURE OF MONOMERIC CCL5 IN COMPLEX WITH A DOUBLY-   
REMARK 900 SULFATED N-TERMINAL SEGMENT OF CCR5                                  
DBREF  6FGP A    1    27  UNP    P51681   CCR5_HUMAN       1     27             
DBREF  6FGP B    1    68  UNP    P13501   CCL5_HUMAN      24     91             
SEQADV 6FGP ALA A   20  UNP  P51681    CYS    20 CONFLICT                       
SEQADV 6FGP GLY B    0  UNP  P13501              EXPRESSION TAG                 
SEQADV 6FGP SER B    9  UNP  P13501    PRO    32 ENGINEERED MUTATION            
SEQADV 6FGP SER B   66  UNP  P13501    GLU    89 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                                                          
SEQRES   1 B   69  GLY SER PRO TYR SER SER ASP THR THR SER CYS CYS PHE          
SEQRES   2 B   69  ALA TYR ILE ALA ARG PRO LEU PRO ARG ALA HIS ILE LYS          
SEQRES   3 B   69  GLU TYR PHE TYR THR SER GLY LYS CYS SER ASN PRO ALA          
SEQRES   4 B   69  VAL VAL PHE VAL THR ARG LYS ASN ARG GLN VAL CYS ALA          
SEQRES   5 B   69  ASN PRO GLU LYS LYS TRP VAL ARG GLU TYR ILE ASN SER          
SEQRES   6 B   69  LEU SER MET SER                                              
MODRES 6FGP TYS A   10  TYR  MODIFIED RESIDUE                                   
MODRES 6FGP TYS A   14  TYR  MODIFIED RESIDUE                                   
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 AA1 ILE A   12  THR A   16  5                                   5    
HELIX    2 AA2 PRO B   20  ILE B   24  5                                   5    
HELIX    3 AA3 LYS B   55  MET B   67  1                                  13    
SHEET    1 AA1 3 GLU B  26  TYR B  29  0                                        
SHEET    2 AA1 3 VAL B  39  VAL B  42 -1  O  VAL B  40   N  PHE B  28           
SHEET    3 AA1 3 VAL B  49  ALA B  51 -1  O  ALA B  51   N  VAL B  39           
SSBOND   1 CYS B   10    CYS B   34                          1555   1555  2.03  
SSBOND   2 CYS B   11    CYS B   50                          1555   1555  2.03  
LINK         C   ILE A   9                 N   TYS A  10     1555   1555  1.33  
LINK         C   TYS A  10                 N   ASP A  11     1555   1555  1.33  
LINK         C   ASN A  13                 N   TYS A  14     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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