9FQH

E3 ligase Cbl-b in complex with a triazolone core inhibitor (compound 1)

This is a non-PDB format compatible entry.

Summary for 9FQH

• Entry DOI: 10.2210/pdb9fqh/pdb
• Descriptor: E3 ubiquitin-protein ligase CBL-B, 8-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, ZINC ION, ... (5 entities in total)
• Functional Keywords: ligase
• Biological source: Homo sapiens (human)
• Total number of polymer chains: 1
• Total formula weight: 46502.92

Authors

Schimpl, M. (deposition date: 2024-06-17, release date: 2024-07-31, Last modification date: 2024-09-04)

• Primary citation: Quinn, T.R.,Giblin, K.A.,Thomson, C.,Boerth, J.A.,Bommakanti, G.,Braybrooke, E.,Chan, C.,Chinn, A.J.,Code, E.,Cui, C.,Fan, Y.,Grimster, N.P.,Kohara, K.,Lamb, M.L.,Ma, L.,Mfuh, A.M.,Robb, G.R.,Robbins, K.J.,Schimpl, M.,Tang, H.,Ware, J.,Wrigley, G.L.,Xue, L.,Zhang, Y.,Zhu, H.,Hughes, S.J.; Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.; J.Med.Chem., 67:14210-14233, 2024; PubMed: 39132828; DOI: 10.1021/acs.jmedchem.4c01034

Experimental method

X-RAY DIFFRACTION (1.786 Å)