6H6Q

Fragment Derived XIAP inhibitor

Summary for 6H6Q

• Entry DOI: 10.2210/pdb6h6q/pdb
• Descriptor: E3 ubiquitin-protein ligase XIAP, ZINC ION, 2-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{S})-(4-fluorophenyl)-oxidanyl-methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]ethanone, ... (4 entities in total)
• Functional Keywords: inhibitor of apoptosis, caspase inhibitor zinc binding domain, apoptosis
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 2
• Total formula weight: 30360.79

Authors

Williams, P.A. (deposition date: 2018-07-30, release date: 2018-08-22, Last modification date: 2018-09-05)

• Primary citation: Johnson, C.N.,Ahn, J.S.,Buck, I.M.,Chiarparin, E.,Day, J.E.H.,Hopkins, A.,Howard, S.,Lewis, E.J.,Martins, V.,Millemaggi, A.,Munck, J.M.,Page, L.W.,Peakman, T.,Reader, M.,Rich, S.J.,Saxty, G.,Smyth, T.,Thompson, N.T.,Ward, G.A.,Williams, P.A.,Wilsher, N.E.,Chessari, G.; A Fragment-Derived Clinical Candidate for Antagonism of X-Linked and Cellular Inhibitor of Apoptosis Proteins: 1-(6-[(4-Fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-1 H,2 H,3 H-pyrrolo[3,2- b]pyridin-1-yl)-2-[(2 R,5 R)-5-methyl-2-([(3R)-3-methylmorpholin-4-yl]methyl)piperazin-1-yl]ethan-1-one (ASTX660).; J. Med. Chem., 61:7314-7329, 2018; PubMed: 30091600; DOI: 10.1021/acs.jmedchem.8b00900

Experimental method

X-RAY DIFFRACTION (2.63 Å)