7R7L

Structure of human SHP2 in complex with compound 30

Summary for 7R7L

• Entry DOI: 10.2210/pdb7r7l/pdb
• Related: 6WU8
• Descriptor: Tyrosine-protein phosphatase non-receptor type 11, 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4(3H)-one (2 entities in total)
• Functional Keywords: phosphatase, inhibitor, shp2, allosteric, hydrolase, hydrolase-inhibitor complex, hydrolase/inhibitor
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 2
• Total formula weight: 123829.47

Authors

Leonard, P.G.,Cross, J. (deposition date: 2021-06-24, release date: 2021-10-27, Last modification date: 2023-10-18)

• Primary citation: Czako, B.,Sun, Y.,McAfoos, T.,Cross, J.B.,Leonard, P.G.,Burke, J.P.,Carroll, C.L.,Feng, N.,Harris, A.L.,Jiang, Y.,Kang, Z.,Kovacs, J.J.,Mandal, P.,Meyers, B.A.,Mseeh, F.,Parker, C.A.,Yu, S.S.,Williams, C.C.,Wu, Q.,Di Francesco, M.E.,Draetta, G.,Heffernan, T.,Marszalek, J.R.,Kohl, N.E.,Jones, P.; Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor.; J.Med.Chem., 64:15141-15169, 2021; PubMed: 34643390; DOI: 10.1021/acs.jmedchem.1c01132

Experimental method

X-RAY DIFFRACTION (3 Å)