Crystal structure of human Caspase-1 with N-{3-[1-((S)-2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamoyl)-ethyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl}-4-(quinoxalin-2-ylamino)-benzamide

Crystal structure of human Caspase-1 with N-{3-[1-((S)-2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamoyl)-ethyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl}-4-(quinoxalin-2-ylamino)-benzamide Descriptor: (3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid, Caspase-1, SULFATE ION Authors: Fournier, J.F, Clary, L, Chambon, S, Dumais, L, Harris, C.S, Millois-Barbuis, C, Pierre, R, Talano, S, Thoreau, E, Aubert, J, Aurelly, M, Bouix-Peter, C, Brethon, A, Chantalat, L, Christin, O, Comino, C, El-Bazbouz, G, Ghilini, A.L, Isabet, T, Lardy, C, Luzy, A.P, Mathieu, C, Mebrouk, K, Orfila, D, Pascau, J, Reverse, K, Roche, D, Rodeschini, V, Hennequin, L.F. Deposit date: 2017-12-06 Release date: 2018-05-02 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Rational Drug Design of Topically Administered Caspase 1 Inhibitors for the Treatment of Inflammatory Acne. J. Med. Chem., 61, 2018

人半胱天冬酶-1（Caspase-1）与N-{3-[1-((S)-2-羟基-5-氧代四氢呋喃-3-基氨基甲酰基)乙基]-1-甲基-2,4-二氧代-1,2,3,4-四氢嘧啶-5-基}-4-(喹喔啉-2-基氨基)苯甲酰胺的晶体结构。结构描述符：(3S)-3-[[(2R)-2-[3-甲基-2,6-二氧代-5-[[4-(喹喔啉-2-基氨基)苯基]羰基氨基]嘧啶-1-基]丙酰基]氨基]-4-羟基丁酸，半胱天冬酶-1，硫酸根离子。作者：Fournier J.F.、Clary L.、Chambon S.、Dumais L.、Harris C.S.、Millois-Barbuis C.、Pierre R.、Talano S.、Thoreau E.、Aubert J.、Aurelly M.、Bouix-Peter C.、Brethon A.、Chantalat L.、Christin O.、Comino C.、El-Bazbouz G.、Ghilini A.L.、Isabet T.、Lardy C.、Luzy A.P.、Mathieu C.、Mebrouk K.、Orfila D.、Pascau J.、Reverse K.、Roche D.、Rodeschini V.、Hennequin L.F.。沉积日期：2017-12-06；发布日期：2018-05-02；最后修改日期：2024-11-06。解析方法：X射线衍射（分辨率1.8埃）。引用文献：《外用治疗炎症性痤疮的半胱天冬酶1抑制剂的合理药物设计》，《药物化学杂志》，第61卷，2018年。