title: Molecular dynamics simulations of palmitate entry into the hydrophobic pocket of the fatty acid binding protein.
abstract: The entry of substrate into the active site is the first event in any enzymatic reaction. However, due to the short time interval between the encounter and the formation of the stable complex, the detailed steps are experimentally unobserved. In the present study, we report a molecular dynamics simulation of the encounter between palmitate molecule and the Toad Liver fatty acid binding protein, ending with the formation of a stable complex resemblance in structure of other proteins of this family. The forces operating on the system leading to the formation of the tight complex are discussed.
authors.affiliation: Department of Biochemistry, Tel Aviv University, 69978 Ramat Aviv, Tel Aviv, Israel. yossit@tauex.tau.ac.il
authors.forename: Yossi
authors.initials: Y
authors.lastname: Tsfadia
authors.forename: Ran
authors.initials: R
authors.lastname: Friedman
authors.forename: Jonathan
authors.initials: J
authors.lastname: Kadmon
authors.forename: Anna
authors.initials: A
authors.lastname: Selzer
authors.forename: Esther
authors.initials: E
authors.lastname: Nachliel
authors.forename: Menachem
authors.initials: M
authors.lastname: Gutman
mesh_terms: D000818:Animals; D001665:Binding Sites; D002023:Bufo bufo; D003198:Computer Simulation; D050556:Fatty Acid-Binding Proteins / Q000737:chemistry / Q000378:metabolism*; D057927:Hydrophobic and Hydrophilic Interactions; D008958:Models, Molecular; D010168:Palmitates / Q000737:chemistry / Q000378:metabolism*
chemical_list: D050556:Fatty Acid-Binding Proteins; D010168:Palmitates