29MM

Crystal structure of SHP2 in complex with I-0436650

This is a non-PDB format compatible entry.

Summary for 29MM

• Entry DOI: 10.2210/pdb29mm/pdb
• Descriptor: Tyrosine-protein phosphatase non-receptor type 11, (4S)-1'-[5-(3-chloranyl-2-pyrazol-1-yl-pyridin-4-yl)sulfanylpyrazin-2-yl]spiro[4,6-dihydropyrrolo[1,2-b]pyrazole-5,4'-piperidine]-4-amine, SULFATE ION, ... (6 entities in total)
• Functional Keywords: inhibitor, hydrolase
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 2
• Total formula weight: 121774.14

Authors

Petrocchi, A.,Ciammaichella, A. (deposition date: 2026-03-23, release date: 2026-08-12)

• Primary citation: Ciammaichella, A.,Puca, F.,Fabbrini, D.,Randazzo, P.,Rossetti, I.,Sferrazza, A.,Ferrigno, F.,Grillo, A.,Torrente, E.,Iaccarino, C.,Amaudrut, J.,Cellucci, A.,Di Marco, A.,Palombo, S.,Esposito, S.,Bisbocci, M.,Orsale, M.V.,Nibbio, M.,Missineo, A.,Scalabri, F.,Fodale, V.,Pucci, V.,Alli, C.,Di Fabio, R.,Montalbetti, C.,Carugo, A.,Toniatti, C.,Petrocchi, A.; Discovery and Preclinical Characterization of I-0436650, a Selective SHP2 Allosteric Inhibitor for RAS-Driven Cancers; J.Med.Chem., 2026; DOI: 10.1021/acs.jmedchem.6c01182

Experimental method

X-RAY DIFFRACTION (2.197 Å)