title: Molecular recognition of human angiotensin-coverting enzyme I (hACE I) and different inhibitors.
abstract: The human angiontensin-converting enzyme I (hACEI) is a zinc metalloproteinase that hydrolytically cleaves a C-terminal dipeptide from a wide range of peptide substrates, and it plays an important role in regulating blood pressure. MD simulations and interaction energy calculations for docking and crystal structures were performed to investigate the correct conformation of the ACE with enalaprilat and nanopepetide. The analysis of root-mean-squrared fluctuation (RMSF), which is usually applied to measure the mobility and flexibility of the proteins, and dynamic correlation of residues show that the fluctuation pattern of the each two structure of the same ligand is almost the same mode. Hydrogen bond analysis shows that the correct crystal conformation is more stable than a wrong docking conformation. In addition, we are demonstrating that calculating interaction energy between protein and its ligands is an accurate and efficient way to select the correct conformation from docking conformations.
authors: Laboratory of Molecular Modeling and Design, State key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, 457 Zhongshan Road. Dalian, Liaoning Province, China.
authors: Huiying
authors: H
authors: Chu
authors: Hanyi
authors: H
authors: Min
authors: Mingbo
authors: M
authors: Zhang
authors: Hujun
authors: H
authors: Shen
authors: Guohui
authors: G
authors: Li
mesh_terms: D000806:Angiotensin-Converting Enzyme Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D006801:Humans; D045726:Metalloproteases / Q000037:antagonists & inhibitors* / Q000378:metabolism; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D007703:Peptidyl-Dipeptidase A / Q000378:metabolism*; D013329:Structure-Activity Relationship
chemical_list: D000806:Angiotensin-Converting Enzyme Inhibitors; D045726:Metalloproteases; C488034:ACE protein, human; D007703:Peptidyl-Dipeptidase A