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Database: PDB
Entry: 2MPM
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Original site: 2MPM 
HEADER    CYTOKINE                                26-MAY-14   2MPM              
TITLE     STRUCTURAL BASIS OF RECEPTOR SULFOTYROSINE RECOGNITION BY A CC        
TITLE    2 CHEMOKINE: THE N-TERMINAL REGION OF CCR3 BOUND TO CCL11/EOTAXIN-1    
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: EOTAXIN;                                                   
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: C-C MOTIF CHEMOKINE 11, EOSINOPHIL CHEMOTACTIC PROTEIN,     
COMPND   5 SMALL-INDUCIBLE CYTOKINE A11;                                        
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MOL_ID: 2;                                                           
COMPND   8 MOLECULE: CCR3;                                                      
COMPND   9 CHAIN: B;                                                            
COMPND  10 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: CCL11, SCYA11;                                                 
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR: PET-28A;                                   
SOURCE  10 MOL_ID: 2;                                                           
SOURCE  11 SYNTHETIC: YES;                                                      
SOURCE  12 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  13 ORGANISM_COMMON: HUMAN;                                              
SOURCE  14 ORGANISM_TAXID: 9606;                                                
SOURCE  15 OTHER_DETAILS: SYNTHETIC SULFOPEPTIDE                                
KEYWDS    CHEMOKINE CCL11, CHEMOKINE RECEPTOR CCR3, SULFOPEPTIDE, CYTOKINE      
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    C.J.MILLARD,J.P.LUDEMAN,M.CANALS,J.L.BRIDGFORD,M.G.HINDS,D.J.CLAYTON, 
AUTHOR   2 A.CHRISTOPOULOS,R.J.PAYNE,M.J.STONE                                  
REVDAT   1   10-DEC-14 2MPM    0                                                
JRNL        AUTH   C.J.MILLARD,J.P.LUDEMAN,M.CANALS,J.L.BRIDGFORD,M.G.HINDS,    
JRNL        AUTH 2 D.J.CLAYTON,A.CHRISTOPOULOS,R.J.PAYNE,M.J.STONE              
JRNL        TITL   STRUCTURAL BASIS OF RECEPTOR SULFOTYROSINE RECOGNITION BY A  
JRNL        TITL 2 CC CHEMOKINE: THE N-TERMINAL REGION OF CCR3 BOUND TO         
JRNL        TITL 3 CCL11/EOTAXIN-1.                                             
JRNL        REF    STRUCTURE                     V.  22  1571 2014              
JRNL        REFN                   ISSN 0969-2126                               
JRNL        PMID   25450766                                                     
JRNL        DOI    10.1016/J.STR.2014.08.023                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR_NIH 2.32, AQUA, PROCHECKNMR PROCHECKNMR       
REMARK   3   AUTHORS     : SCHWIETERS, KUSZEWSKI, TJ                            
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2MPM COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 28-MAY-14.                  
REMARK 100 THE RCSB ID CODE IS RCSB103899.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 313                                
REMARK 210  PH                             : 6.5                                
REMARK 210  IONIC STRENGTH                 : 20                                 
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 0.2-0.4 MM [U-100% 13C, U-100%     
REMARK 210                                   15N] CCL11/EOTAXIN-1, 0.2-0.4 MM   
REMARK 210                                   CCR3 SU1617 SULFOPEPTIDE, 95% V/V  
REMARK 210                                   H2O, 5% V/V [U-100% 2H] D2O, 20    
REMARK 210                                   MM [U-100% 2H] SODIUM ACETATE-D6,  
REMARK 210                                   0.02% V/V SODIUM AZIDE, 20 UM      
REMARK 210                                   DSS, 95% H2O/5% D2O                
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 2D 1H-13C HSQC;    
REMARK 210                                   2D 1H-13C HSQC ALIPHATIC; 2D 1H-   
REMARK 210                                   13C HSQC AROMATIC; 2D 1H-1H        
REMARK 210                                   TOCSY; 2D 1H-1H NOESY; 3D          
REMARK 210                                   CBCA(CO)NH; 3D C(CO)NH; 3D         
REMARK 210                                   HNCACB; 3D HBHA(CO)NH; 3D H(CCO)   
REMARK 210                                   NH; 3D HCCH-TOCSY; 3D 1H-15N       
REMARK 210                                   NOESY; 3D 1H-15N TOCSY; 3D 1H-13C  
REMARK 210                                   NOESY                              
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : INOVA; AVANCE                      
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN; BRUKER                     
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : TOPSPIN 3.1, SPARKY 3.92, CYANA    
REMARK 210                                   2.1, CANDID 2.1, TALOS, X-PLOR_    
REMARK 210                                   NIH 2.32, AQUA, PROCHECKNMR        
REMARK 210   METHOD USED                   : TORSION ANGLE DYNAMICS             
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 64                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
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: DIMERIC                           
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 450                                                                      
REMARK 450 SOURCE                                                               
REMARK 450 EOTAXIN-1/CCL11 GROWN IN MINIMAL MEDIA FOR >99.8%                    
REMARK 450 INCORPORATION OF 13C AND 15N                                         
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   2      161.32    -45.90                                   
REMARK 500  1 SER A   4       20.54   -172.33                                   
REMARK 500  1 THR A   7       92.83    -50.99                                   
REMARK 500  1 THR A   8       88.78   -165.77                                   
REMARK 500  1 CYS A   9      137.60   -172.38                                   
REMARK 500  1 ASN A  12      -94.72    176.78                                   
REMARK 500  1 ALA A  14     -130.58    -74.88                                   
REMARK 500  1 ASN A  15     -103.33   -155.07                                   
REMARK 500  1 ARG A  16      -86.90    -52.45                                   
REMARK 500  1 LYS A  17     -158.98   -171.30                                   
REMARK 500  1 LEU A  23      131.01    -39.45                                   
REMARK 500  1 THR A  30     -143.18    -98.74                                   
REMARK 500  1 SER A  31      -71.10     62.50                                   
REMARK 500  1 CYS A  34      149.52     57.46                                   
REMARK 500  1 GLN A  36      150.03     61.26                                   
REMARK 500  1 LEU A  45      -88.52    -52.07                                   
REMARK 500  1 ALA A  46       -4.74    179.14                                   
REMARK 500  1 PRO A  53       64.71    -65.28                                   
REMARK 500  1 LYS A  54      -55.62   -138.19                                   
REMARK 500  1 PRO A  70       -5.31    -52.11                                   
REMARK 500  1 GLU B 209     -129.80     60.03                                   
REMARK 500  1 THR B 210       87.37   -161.81                                   
REMARK 500  1 SER B 215      166.39     54.31                                   
REMARK 500  1 TYS B 216       -3.28   -158.86                                   
REMARK 500  1 TYS B 217       43.56   -148.54                                   
REMARK 500  1 VAL B 220      -69.62     62.26                                   
REMARK 500  2 SER A   4       46.07   -168.20                                   
REMARK 500  2 CYS A  10      140.81     60.29                                   
REMARK 500  2 ASN A  12       95.28    173.72                                   
REMARK 500  2 LEU A  13      169.29     53.04                                   
REMARK 500  2 ALA A  14     -121.85    -83.05                                   
REMARK 500  2 ASN A  15      -91.13   -160.34                                   
REMARK 500  2 ARG A  16      -82.77    -66.13                                   
REMARK 500  2 LYS A  17     -161.03   -172.58                                   
REMARK 500  2 LEU A  23      135.52    -39.99                                   
REMARK 500  2 GLU A  24      -63.25   -105.50                                   
REMARK 500  2 ILE A  29      -71.70   -101.86                                   
REMARK 500  2 THR A  30     -179.39     48.52                                   
REMARK 500  2 SER A  31      160.62     56.21                                   
REMARK 500  2 LYS A  33       14.12   -160.35                                   
REMARK 500  2 CYS A  34      150.14    -44.97                                   
REMARK 500  2 GLN A  36     -178.69   -177.82                                   
REMARK 500  2 LYS A  37       73.21    -62.35                                   
REMARK 500  2 LYS A  44       49.42    -73.40                                   
REMARK 500  2 LEU A  45      -92.37   -100.18                                   
REMARK 500  2 ALA A  46       -8.78   -168.23                                   
REMARK 500  2 ALA A  51      140.79   -171.76                                   
REMARK 500  2 PRO A  53       67.43    -67.62                                   
REMARK 500  2 LYS A  54      -43.86   -144.07                                   
REMARK 500  2 SER A  69       85.51     59.03                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     560 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1EOT   RELATED DB: PDB                                   
REMARK 900 SOLUTION STRUCTURE OF EOTAXIN, AN ENSEMBLE OF 32 NMR                 
REMARK 900 SOLUTION STRUCTURES                                                  
REMARK 900 RELATED ID: 2EOT   RELATED DB: PDB                                   
REMARK 900 SOLUTION NMR STRUCTURE OF EOTAXIN, MINIMIZED AVERAGE                 
REMARK 900 STRUCTRE                                                             
REMARK 900 RELATED ID: 19989   RELATED DB: BMRB                                 
DBREF  2MPM A    1    74  UNP    P51671   CCL11_HUMAN     24     97             
DBREF  2MPM B  208   223  PDB    2MPM     2MPM           208    223             
SEQRES   1 A   74  GLY PRO ALA SER VAL PRO THR THR CYS CYS PHE ASN LEU          
SEQRES   2 A   74  ALA ASN ARG LYS ILE PRO LEU GLN ARG LEU GLU SER TYR          
SEQRES   3 A   74  ARG ARG ILE THR SER GLY LYS CYS PRO GLN LYS ALA VAL          
SEQRES   4 A   74  ILE PHE LYS THR LYS LEU ALA LYS ASP ILE CYS ALA ASP          
SEQRES   5 A   74  PRO LYS LYS LYS TRP VAL GLN ASP SER MET LYS TYR LEU          
SEQRES   6 A   74  ASP GLN LYS SER PRO THR PRO LYS PRO                          
SEQRES   1 B   16  VAL GLU THR PHE GLY THR THR SER TYS TYS ASP ASP VAL          
SEQRES   2 B   16  GLY LEU LEU                                                  
MODRES 2MPM TYS B  216  TYR  O-SULFO-L-TYROSINE                                 
MODRES 2MPM TYS B  217  TYR  O-SULFO-L-TYROSINE                                 
HET    TYS  B 216      24                                                       
HET    TYS  B 217      24                                                       
HETNAM     TYS O-SULFO-L-TYROSINE                                               
FORMUL   2  TYS    2(C9 H11 N O6 S)                                             
HELIX    1   1 LYS A   55  GLN A   67  1                                  13    
SHEET    1   A 3 SER A  25  ILE A  29  0                                        
SHEET    2   A 3 ALA A  38  LYS A  42 -1  O  ILE A  40   N  ARG A  27           
SHEET    3   A 3 ASP A  48  ILE A  49 -1  O  ILE A  49   N  PHE A  41           
SSBOND   1 CYS A    9    CYS A   34                          1555   1555  2.02  
SSBOND   2 CYS A   10    CYS A   50                          1555   1555  2.02  
LINK         C   SER B 215                 N   TYS B 216     1555   1555  1.33  
LINK         C   TYS B 216                 N   TYS B 217     1555   1555  1.33  
LINK         C   TYS B 217                 N   ASP B 218     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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