Binding Site of Tecovirimat, Inhibitor of the p37 Membrane Protein of Orthopox Viruses
摘要
Abstract
The binding site of tecovirimat (inhibitor of the p37 orthopox membrane protein) is determined by molecular modeling methods (docking and dynamics). It is shown that tecovirimat (or ST-246) is bonded in the region of the H(N)KD phospholipase domain, thus forming a series of intermolecular contacts with N312 and K314 key amino acid residues. This binding site can be considered as a possible location for other small molecules with a pharmacophore profile similar to tecovirimat.