Structural Analysis of Chemokine Receptor-Ligand Interactions

被引:91
作者
Arimont, Marta [1 ]
Sun, Shan-Liang [1 ]
Leurs, Rob [1 ]
Smit, Martine [1 ]
de Esch, Iwan J. P. [1 ]
de Graaf, Chris [1 ]
机构
[1] Vrije Univ Amsterdam, Fac Sci, AIMMS, Div Med Chem, Boelelaan 1108, NL-1081 HZ Amsterdam, Netherlands
关键词
IMMUNODEFICIENCY-VIRUS TYPE-1; PROTEIN-COUPLED RECEPTORS; STRUCTURE-BASED DISCOVERY; SITE-DIRECTED MUTAGENESIS; 2ND EXTRACELLULAR LOOP; BICYCLAM NONPEPTIDE ANTAGONISTS; CELL-DERIVED FACTOR-1-ALPHA; ALLOSTERIC BINDING-SITE; HIV ENTRY INHIBITORS; AMINO-ACID-RESIDUES;
D O I
10.1021/acs.jmedchem.6b01309
中图分类号
R914 [药物化学];
学科分类号
100701 ;
摘要
This review focuses on the construction and application of structural chemokine receptor models for the elucidation of molecular determinants of chemokine receptor modulation and the structure-based discovery and design of chemokine receptor ligands. A comparative analysis of ligand binding pockets in chemokine receptors is presented, including a detailed description of the CXCR4, CCR2, CCRS, CCR9, and US28 X-ray structures, and their implication for modeling molecular interactions of chemokine receptors with small-molecule ligands, peptide ligands, and large antibodies and chemokines. These studies demonstrate how the integration of new structural, information on chemokine receptors with extensive structure-activity relationship and site-directed mutagenesis data facilitates the prediction of the structure, of chemokine receptor-ligand complexes that have not been crystallized. Finally, a review of structure-based ligand discovery and design studies based on chemokine receptor crystal structures and homology models illustrates the possibilities and challenges to find novel ligands for chemokine receptors.
引用
收藏
页码:4735 / 4779
页数:45
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