title: CASP2 molecular docking predictions with the LIGIN software.
abstract: Seven docking predictions were made with the LIGIN program. In six cases the location of the binding pocket was identified correctly by systematically docking everywhere within the protein structure. In two cases the ligand was docked to within 1.8 A RMSD of the experimentally determined structure. LIGIN has not been optimized to deal with highly flexible ligands that dock at the surface of proteins. Consequently, in three cases the exposed part of the ligand was docked poorly, although the buried parts were docked well, and made similar atomic contacts with the protein as in the experimentally determined structure.
authors.affiliation: Department of Plant Genetics, Weizmann Institute of Science, Rehovot, Israel. lpsobol@weizmann.weizmann.ac.il
authors.forename: V
authors.initials: V
authors.lastname: Sobolev
authors.forename: T M
authors.initials: TM
authors.lastname: Moallem
authors.forename: R C
authors.initials: RC
authors.lastname: Wade
authors.forename: G
authors.initials: G
authors.lastname: Vriend
authors.forename: M
authors.initials: M
authors.lastname: Edelman
mesh_terms: D000584:Amiloride / Q000737:chemistry / Q000378:metabolism; D000620:Aminoimidazole Carboxamide / Q000031:analogs & derivatives / Q000737:chemistry / Q000378:metabolism; D001089:Arabinose / Q000031:analogs & derivatives / Q000737:chemistry / Q000378:metabolism; D003208:Concanavalin A / Q000737:chemistry / Q000378:metabolism; D004791:Enzyme Inhibitors / Q000378:metabolism; D006597:Fructose-Bisphosphatase / Q000737:chemistry / Q000378:metabolism; D006801:Humans; D008024:Ligands; D015394:Molecular Structure; D010196:Pancreatic Elastase / Q000737:chemistry / Q000378:metabolism; D010419:Pentamidine / Q000737:chemistry / Q000378:metabolism; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism; D012263:Ribonucleosides / Q000737:chemistry / Q000378:metabolism; D012984:Software; D014357:Trypsin / Q000737:chemistry / Q000378:metabolism
chemical_list: D004791:Enzyme Inhibitors; D008024:Ligands; D011506:Proteins; D012263:Ribonucleosides; D003208:Concanavalin A; D000620:Aminoimidazole Carboxamide; C011651:acadesine; D010419:Pentamidine; D000584:Amiloride; D001089:Arabinose; D006597:Fructose-Bisphosphatase; D010196:Pancreatic Elastase; D014357:Trypsin