Endothiapepsin in complex with ligand (3R,5R)-3-(2-((allyl(methyl)amino)methyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-086)
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Endothiapepsin in complex with ligand (3R,5R)-3-(2-((allyl(methyl)amino)methyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-086) Descriptor: (3~{R},5~{R})-3-[2-[[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... Authors: Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. Deposit date: 2023-07-29 Release date: 2024-08-07 Last modified: 2024-10-23 Method: X-RAY DIFFRACTION (1.49 Å) Cite: Crystal structures of Endothiapepsin with ligands derived from merged fragment hits To Be Published
与配体(3R,5R)-3-[2-[[烯丙基(甲基)氨基]甲基]噻唑-4-基]-5-[3-[4-(三氟甲基)苯基]-1,2,4-恶二唑-5-基]吡咯烷-3-醇（CBWS-SE-086）结合的内生炭疽菌天冬氨酸蛋白酶（Endothiapepsin）。描述：(3R,5R)-3-[2-[[甲基(丙-2-烯基)氨基]甲基]-1,3-噻唑-4-基]-5-[3-[4-(三氟甲基)苯基]-1,2,4-恶二唑-5-基]吡咯烷-3-醇、醋酸根离子、二甲基亚砜等。作者：Mueller, J.M、Eckelt, S、Klebe, G、Glinca, S。提交日期：2023-07-29；发布日期：2024-08-07；最后修改日期：2024-10-23。实验方法：X射线衍射（分辨率1.49埃）。引用：《内生炭疽菌天冬氨酸蛋白酶与源自融合片段命中物的配体的晶体结构》（待发表）
