Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-163.1)

Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-163.1) Descriptor: (3R,5R)-3-(2-{[ethynyl(methyl)amino]methyl}-1,3-thiazol-4-yl)-5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... Authors: Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. Deposit date: 2023-08-05 Release date: 2024-08-14 Last modified: 2026-04-15 Method: X-RAY DIFFRACTION (1.28 Å) Cite: Crystal structures of Endothiapepsin with ligands derived from merged fragment hits To Be Published内孢霉蛋白酶（Endothiapepsin）与配体（ligand）(3R,5R)-3-(2-((甲基(丙-2-炔-1-基)氨基)甲基)噻唑-4-基)-5-(3-(2-硝基苯基)-1,2,4-噁二唑-5-基)吡咯烷-3-醇（CBWS-SE-163.1）形成的复合物。描述符：(3R,5R)-3-(2-{[乙炔基(甲基)氨基]甲基}-1,3-噻唑-4-基)-5-[3-(2-硝基苯基)-1,2,4-噁二唑-5-基]吡咯烷-3-醇、(4S)-2-甲基-2,4-戊二醇、乙酸根离子等。作者：Mueller, J.M、Eckelt, S、Klebe, G、Glinca, S。沉积日期：2023-08-05；发布日期：2024-08-14；最后修改日期：2026-04-15。实验方法：X射线衍射（X-RAY DIFFRACTION，分辨率1.28 Å）。引用文献：基于合并片段命中配体的内孢霉蛋白酶晶体结构，待发表。