4MPV

Human beta-tryptase co-crystal structure with (2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide

Summary for 4MPV

• Entry DOI: 10.2210/pdb4mpv/pdb
• Related: 4MPU 4MPW 4MPX 4MQA
• Descriptor: Tryptase alpha/beta-1, (2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide, SULFATE ION, ... (6 entities in total)
• Functional Keywords: coferon, alpha-hydroxyketone, small molecule inhibitor, drug discovery, self-assembly, crystal catalysis, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 2
• Total formula weight: 56640.04

Authors

White, A.,Stein, A.J.,Suto, R. (deposition date: 2013-09-13, release date: 2015-03-18, Last modification date: 2019-09-25)

• Primary citation: Giardina, S.F.,Werner, D.S.,Pingle, M.,Foreman, K.W.,Bergstrom, D.E.,Arnold, L.D.,Barany, F.; Target-Directed Self-Assembly of Homodimeric Drugs Against beta-Tryptase.; Acs Med.Chem.Lett., 9:827-831, 2018; PubMed: 30128075; DOI: 10.1021/acsmedchemlett.8b00204

Experimental method

X-RAY DIFFRACTION (2.305 Å)