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Crystal structure of the chemokine CXCR4 receptor in complex with a small molecule antagonist IT1t in P1 spacegroup
3OE9
Primary Citation
 
 
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  •   Molecular Description Hide
    Classification: Signaling Protein , Hydrolase
    Structure Weight: 114185.50
    Molecule: C-X-C chemokine receptor type 4, Lysozyme Chimera
    Polymer: 1 Type: protein Length: 499
    Chains: A, B
    EC#: 3.2.1.17   
    Fragment: CXCR4 residues 2-228, LYSOZYME residues 1002-1161, CXCR4 residues 231-319
    Mutation: L125W, T240P, C1054T, C1097T
    Organism Homo sapiens Enterobacteria phage T4
    Gene Names E CXCR4
    UniProtKB:   Protein Feature View | Search PDB | P00720  
    UniProtKB:   Protein Feature View | Search PDB | P61073  
     
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    Identifier Details
    3ODU  same protein at 2.5 A in P21 spacegroup 
    3OE0  same protein in complex with a cyclic peptide CVX15 
    3OE6  same protein in I222 spacegroup 
    3OE8  same protein in P1 spacegroup with 3 molecules per asymmetric unit 
     
  •   Ligand Chemical Component Hide
    Identifier Formula Name Interactions
    ITD
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    Download      		ITD C21 H34 N4 S2
    (6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol- 3-yl)methyl N,N'-dicyclohexylimidothiocarbamate
    		ITD:3OE9
     
  •   External Ligand Annotations Hide
    Identifier   Binding Affinity (Sequence Identity %)
    ITD
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    Download      		ITD
    IC50: 1.1 - 8 nM (91) - data from BindingDB  
    N/Ain BindingMoad
    Ki: 6.6 nM - data from PDBbind  
     
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Data in orange boxes are gathered from external resources (when available).
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  Biological Assembly       
Biological assembly 1 assigned by authors and generated by PISA (software)
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