6VWC

Crystal structure of Bcl-xL in complex with tetrahydroisoquinoline-pyridine based inhibitors

Summary for 6VWC

• Entry DOI: 10.2210/pdb6vwc/pdb
• Descriptor: Bcl-2-like protein 1, 6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxylic acid (3 entities in total)
• Functional Keywords: bcl-xl inhibitor, apoptosis, structure-based drug design, apoptosis-apoptosis inhibitor complex, apoptosis/apoptosis inhibitor
• Biological source: Homo sapiens (Human); More
• Total number of polymer chains: 2
• Total formula weight: 38554.93

Authors

Judge, R.A.,Judd, A.S. (deposition date: 2020-02-19, release date: 2020-10-21, Last modification date: 2023-10-11)

• Primary citation: Wang, L.,Doherty, G.A.,Judd, A.S.,Tao, Z.F.,Hansen, T.M.,Frey, R.R.,Song, X.,Bruncko, M.,Kunzer, A.R.,Wang, X.,Wendt, M.D.,Flygare, J.A.,Catron, N.D.,Judge, R.A.,Park, C.H.,Shekhar, S.,Phillips, D.C.,Nimmer, P.,Smith, M.L.,Tahir, S.K.,Xiao, Y.,Xue, J.,Zhang, H.,Le, P.N.,Mitten, M.J.,Boghaert, E.R.,Gao, W.,Kovar, P.,Choo, E.F.,Diaz, D.,Fairbrother, W.J.,Elmore, S.W.,Sampath, D.,Leverson, J.D.,Souers, A.J.; Discovery of A-1331852, a First-in-Class, Potent, and Orally-Bioavailable BCL-X L Inhibitor.; Acs Med.Chem.Lett., 11:1829-1836, 2020; PubMed: 33062160; DOI: 10.1021/acsmedchemlett.9b00568

Experimental method

X-RAY DIFFRACTION (1.604 Å)