title: HIV co-receptor CCR5: structure and interactions with inhibitors.
abstract: The CC-chemokine receptor 5 (CCR5), a membrane protein belonging to the G-protein coupled receptor super-family, has been identified as an essential co-receptor for HIV entry into the cells, and small molecules that inhibit HIV entry by targeting CCR5 have been in fast development as antiviral agents. This review focuses on computational studies of predicting the CCR5 structure and its interactions with known small molecule inhibitors and discusses how the recently solved GPCR structures would provide new insights into the modeling of CCR5-inhibitor binding. In addition, this review pays a particular attention to the design of the inhibitors that specifically interrupt the viral entry co-receptor activity of CCR5 while preserving its normal chemokine receptor function to minimize side effects and toxicity.
authors.affiliation: Genome Center and Bioinformatics Program and Department of Applied Science, 431 East Health Science Drive, University of California, Davis, CA 95616-8816, USA. twang@ucdavis.edu
authors.forename: Ting
authors.initials: T
authors.lastname: Wang
authors.forename: Yong
authors.initials: Y
authors.lastname: Duan
mesh_terms: D019380:Anti-HIV Agents / Q000737:chemistry / Q000494:pharmacology*; D001665:Binding Sites; D065100:CCR5 Receptor Antagonists; D015195:Drug Design; D023581:HIV Fusion Inhibitors / Q000737:chemistry*; D015497:HIV-1 / Q000187:drug effects; D006801:Humans; D008958:Models, Molecular; D011485:Protein Binding; D019713:Receptors, CCR5 / Q000737:chemistry / Q000378:metabolism; D013329:Structure-Activity Relationship
chemical_list: D019380:Anti-HIV Agents; D065100:CCR5 Receptor Antagonists; D023581:HIV Fusion Inhibitors; D019713:Receptors, CCR5