セリンプロテアーゼの分子動力学
スポンサーリンク
概要
- 論文の詳細を見る
The motion of catalytic residues and water molecules in the active site of acyl-chymotrypsin was studied with stochastic boundary molecular dynamics. A water molecule expected to provide the nucleophilic OH^- for the deacylation reaction was found trapped between His57 and the ester linkage of the acyl group. The trapped water oxygen and hydrogen occasionally approach the carbonyl carbon and the ester oxygen, respectively, while keeping the hydrogen bond to His57 N^<ε2>. Such configurations lead us a stepwise mechanism with very small imidazole movement or one step mechanism in which the tetrahedral intermediate is at the saddle point of the reaction.
- 日本生物物理学会の論文
- 1990-05-25
著者
関連論文
- A Molecular Orbital Study on Tetranactin-NH_4+ Complex
- Molecular Orbital Study of Lactate Dehydrogenase
- In Vitro Binding of Sulfobromophthalein to Cytoplasmic Protein from Liver, Kidney, and Small Intestinal Mucosa of Rat and Rabbit
- ELECTROSTATIC FORCES IN THE INHIBITION OF DIHYDROFOLATE REDUCTASE BY METHOTREXATE. A FIELD POTENTIAL STUDY
- CHARGE STATE OF HIS 57-ASP 102 COUPLE IN β-TRYPSIN : A MOLECULAR ORBITAL STUDY
- Molecular Orbital Study of Proton Transfer Energetics in the Active Site of Papain by Using Methanethiol-Imidazole-Formic Acid Complex as a Model
- Molecular Orbital Study on the Structure and Barrier to Internal Rotation of Phosphine-Borane
- A Molecular Orbital Study on the Zinc-Water-Glu 270 System in Carboxypeptidase A
- Simulation of the Enzymatic Reaction of Dogfish M_4 Lactate Dehydrogenase : A Molecular Orbital Study on the Reactivity of Pyruvate
- Effects of the Hydrogen Bond between His 57 and Asp 102 on the Lone Pair Molecular Orbital of Nitrogen of His 57 in Serine Proteases
- The Molecular Orbital Study on the Role of Hydrogen Bonding System in the Active Site of Serine Proteases
- Simulation of the Charge Relay Structure in Ribonuclease A
- セリンプロテアーゼの分子動力学
- Estimation of Hydrophobicity Based on the Solvent-Accessible Surface Area of Molecules
- A Molecular Orbital Study on the Side Chain Structures of Tyrosine and Phenylalanine
- A Molecular Orbital Study on the Complex between Aspartic Acid and Histidine in the Charge Relay Structure
- Ab Initio Molecular Orbital Studies on the Aspirin Solvolysis and Ester Hydrolysis
- Molecular Orbital Studies on Serine, Cysteine, and Modified Proteases