8AFD

CRYSTAL STRUCTURE OF BIT-BLOCKED KRAS-G12V-S39C IN COMPLEX WITH COMPOUND 20a

Summary for 8AFD

Entry DOI	10.2210/pdb8afd/pdb
Descriptor	GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, 1H-benzimidazol-2-ylmethanethiol, ... (6 entities in total)
Functional Keywords	kras, gtpase, g12c, complex, inhibitor, oncoprotein
Biological source	Homo sapiens (human)
Total number of polymer chains	4
Total formula weight	80713.35
Authors	Boettcher, J.,Kessler, D. (deposition date: 2022-07-16, release date: 2022-11-09, Last modification date: 2024-01-31)
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 Cited by PubMed: 36300829 DOI: 10.1021/acs.jmedchem.2c01120 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.633 Å)

Structure validation