3HD3

High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor SMDC-256047

3HD3 の概要

• エントリーDOI: 10.2210/pdb3hd3/pdb
• 分子名称: Cruzipain, (1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide, 1,2-ETHANEDIOL, ... (7 entities in total)
• 機能のキーワード: cysteine protease, autocatalytic cleavage, disulfide bond, glycoprotein, hydrolase, protease, thiol protease, zymogen
• 由来する生物種: Trypanosoma cruzi
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 46824.88

構造登録者

Kerr, I.D.,Debnath, M.,Brinen, L.S. (登録日: 2009-05-06, 公開日: 2009-10-06, 最終更新日: 2024-11-06)

主引用文献

Bryant, C.,Kerr, I.D.,Debnath, M.,Ang, K.K.,Ratnam, J.,Ferreira, R.S.,Jaishankar, P.,Zhao, D.,Arkin, M.R.,McKerrow, J.H.,Brinen, L.S.,Renslo, A.R.
Novel non-peptidic vinylsulfones targeting the S2 and S3 subsites of parasite cysteine proteases.
Bioorg.Med.Chem.Lett., 19:6218-6221, 2009

PubMed Abstract: We describe here the identification of non-peptidic vinylsulfones that inhibit parasite cysteine proteases in vitro and inhibit the growth of Trypanosoma brucei brucei parasites in culture. A high resolution (1.75 A) co-crystal structure of 8a bound to cruzain reveals how the non-peptidic P2/P3 moiety in such analogs bind the S2 and S3 subsites of the protease, effectively recapitulating important binding interactions present in more traditional peptide-based protease inhibitors and natural substrates.

PubMed: 19773167
DOI: 10.1016/j.bmcl.2009.08.098

実験手法

X-RAY DIFFRACTION (1.75 Å)