title: Protein-dynamics of the putative HCV receptor CD81 large extracellular loop.
abstract: The human CD81 protein is a likely receptor for the binding of hepatitis C virus (HCV) to hepatocytes and therefore a possible target for novel anti-HCV drugs. The two published X-ray structures of the HCV binding region of CD81 (1G8Q and 1IV5) have, particularly in a substructure that is formed by two helices, a slightly different conformation. The abovementioned substructure is a candidate target region for virtual screening approaches. We present here a molecular dynamics study of the two X-ray structures. Our results indicate that the conformation of the two helical regions in one of the X-ray structures (1G8Q) is affected by crystallographic contacts and most likely does not represent the native state of the protein.
authors.affiliation: Pharmaceutical and Medicinal Chemistry, Saarland University, PO Box 151150, D-66041 Saarbrücken, Germany.
authors.forename: Alexander
authors.initials: A
authors.lastname: Neugebauer
authors.forename: Christian D P
authors.initials: CD
authors.lastname: Klein
authors.forename: Rolf W
authors.initials: RW
authors.lastname: Hartmann
mesh_terms: D015703:Antigens, CD / Q000737:chemistry* / Q000378:metabolism; D005110:Extracellular Space / Q000737:chemistry* / Q000378:metabolism / Q000821:virology; D016174:Hepacivirus / Q000737:chemistry*; D010446:Peptide Fragments / Q000737:chemistry* / Q000378:metabolism; D011485:Protein Binding; D011991:Receptors, Virus / Q000737:chemistry* / Q000378:metabolism; D060225:Tetraspanin 28; D013816:Thermodynamics
chemical_list: D015703:Antigens, CD; C554798:CD81 protein, human; D010446:Peptide Fragments; D011991:Receptors, Virus; D060225:Tetraspanin 28