7XHQ

Small-molecule Allosteric Regulation Mechanism of SHP2

Summary for 7XHQ

• Entry DOI: 10.2210/pdb7xhq/pdb
• Descriptor: Tyrosine-protein phosphatase non-receptor type 11, 2-[(3S,4R)-4-azanyl-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[2,3-bis(chloranyl)phenyl]-3-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-one (3 entities in total)
• Functional Keywords: phosphatase, oncoprotein-inhibitor complex, oncoprotein/inhibitor
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 2
• Total formula weight: 121420.66

Authors

Luo, Y.,Zhu, J.,Yu, K.,Liu, B. (deposition date: 2022-04-09, release date: 2023-02-15, Last modification date: 2023-11-29)

• Primary citation: Luo, Y.,Li, J.,Zong, Y.,Sun, M.,Zheng, W.,Zhu, J.,Liu, L.,Liu, B.; Discovery of the SHP2 allosteric inhibitor 2-((3R,4R)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-5-(2,3-dichlorophenyl)-3-methylpyrrolo[2,1-f][1,2,4] triazin-4(3H)-one.; J Enzyme Inhib Med Chem, 38:398-404, 2023; PubMed: 36476046; DOI: 10.1080/14756366.2022.2151594

Experimental method

X-RAY DIFFRACTION (2.2 Å)