7U8H

Discovery of a KRAS G12V Inhibitor in vivo Tool Compound starting from an HSQC-NMR based Fragment Hit

Summary for 7U8H

• Entry DOI: 10.2210/pdb7u8h/pdb
• Descriptor: GTPase KRas, 1H-benzimidazol-2-ylmethanethiol, GUANOSINE-5'-DIPHOSPHATE, ... (6 entities in total)
• Functional Keywords: kras, p21, gtp-binding protein, oncogenes, binder, hydrolase, inhibitor of sos-mediated, signaling protein
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 4
• Total formula weight: 80367.01

Authors

Phan, J.,Fesik, S.W. (deposition date: 2022-03-08, release date: 2022-11-09, Last modification date: 2023-10-25)

• Primary citation: Broker, J.,Waterson, A.G.,Smethurst, C.,Kessler, D.,Bottcher, J.,Mayer, M.,Gmaschitz, G.,Phan, J.,Little, A.,Abbott, J.R.,Sun, Q.,Gmachl, M.,Rudolph, D.,Arnhof, H.,Rumpel, K.,Savarese, F.,Gerstberger, T.,Mischerikow, N.,Treu, M.,Herdeis, L.,Wunberg, T.,Gollner, A.,Weinstabl, H.,Mantoulidis, A.,Kramer, O.,McConnell, D.B.,W Fesik, S.; Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor.; J.Med.Chem., 65:14614-14629, 2022; PubMed: 36300829; DOI: 10.1021/acs.jmedchem.2c01120

Experimental method

X-RAY DIFFRACTION (1.702 Å)