3S0N

Crystal Structure of Human Chymase with Benzimidazolone Inhibitor

3S0N の概要

• エントリーDOI: 10.2210/pdb3s0n/pdb
• 分子名称: Chymase, 2-acetamido-2-deoxy-beta-D-glucopyranose, ZINC ION, ... (5 entities in total)
• 機能のキーワード: serine protease, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Homo sapiens (human)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 25880.14

構造登録者

Qian, K.C.,Farrow, N.A.,Padyana, A.K. (登録日: 2011-05-13, 公開日: 2011-07-20, 最終更新日: 2024-10-09)

主引用文献

Lo, H.Y.,Nemoto, P.A.,Kim, J.M.,Hao, M.H.,Qian, K.C.,Farrow, N.A.,Albaugh, D.R.,Fowler, D.M.,Schneiderman, R.D.,Michael August, E.,Martin, L.,Hill-Drzewi, M.,Pullen, S.S.,Takahashi, H.,De Lombaert, S.
Benzimidazolone as potent chymase inhibitor: Modulation of reactive metabolite formation in the hydrophobic (P(1)) region.
Bioorg.Med.Chem.Lett., 21:4533-4539, 2011

PubMed Abstract: A new class of chymase inhibitor featuring a benzimidazolone core with an acid side chain and a P(1) hydrophobic moiety is described. Incubation of the lead compound with GSH resulted in the formation of a GSH conjugate on the benzothiophene P(1) moiety. Replacement of the benzothiophene with different heterocyclic systems such as indoles and benzoisothiazole is feasible. Among the P(1) replacements, benzoisothiazole prevents the formation of GSH conjugate and an in silico analysis of oxidative potentials agreed with the experimental outcome.

PubMed: 21733690
DOI: 10.1016/j.bmcl.2011.05.126

実験手法

X-RAY DIFFRACTION (1.95 Å)