5LOF

Crystal structure of the MBP-MCL1 complex with highly selective and potent inhibitor of MCL1

Summary for 5LOF

• Entry DOI: 10.2210/pdb5lof/pdb
• Related PRD ID: PRD_900001
• Descriptor: Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-[2,2,2-tris(fluoranyl)ethyl]pyrazol-3-yl]methoxy]phenyl]propanoic acid, ... (4 entities in total)
• Functional Keywords: apoptosis-inhibitor complex, mcl-1, s s63845, mbp, apoptosis/inhibitor
• Biological source: Escherichia coli O157:H7; More
• Total number of polymer chains: 1
• Total formula weight: 58397.42

Authors

Dokurno, P.,Kotschy, A.,Szlavik, Z.,Murray, J.,Davidson, J.,Csekei, M.,Paczal, A.,Szabo, Z.,Sipos, S.,Radics, G.,Proszenyak, A.,Balint, B.,Ondi, L.,Blasko, G.,Robertson, A.,Surgenor, A.,Chen, I.,Matassova, N.,Smith, J.,Pedder, C.,Graham, C.,Geneste, O. (deposition date: 2016-08-09, release date: 2016-10-26, Last modification date: 2024-01-10)

• Primary citation: Kotschy, A.,Szlavik, Z.,Murray, J.,Davidson, J.,Maragno, A.L.,Le Toumelin-Braizat, G.,Chanrion, M.,Kelly, G.L.,Gong, J.N.,Moujalled, D.M.,Bruno, A.,Csekei, M.,Paczal, A.,Szabo, Z.B.,Sipos, S.,Radics, G.,Proszenyak, A.,Balint, B.,Ondi, L.,Blasko, G.,Robertson, A.,Surgenor, A.,Dokurno, P.,Chen, I.,Matassova, N.,Smith, J.,Pedder, C.,Graham, C.,Studeny, A.,Lysiak-Auvity, G.,Girard, A.M.,Grave, F.,Segal, D.,Riffkin, C.D.,Pomilio, G.,Galbraith, L.C.,Aubrey, B.J.,Brennan, M.S.,Herold, M.J.,Chang, C.,Guasconi, G.,Cauquil, N.,Melchiore, F.,Guigal-Stephan, N.,Lockhart, B.,Colland, F.,Hickman, J.A.,Roberts, A.W.,Huang, D.C.,Wei, A.H.,Strasser, A.,Lessene, G.,Geneste, O.; The MCL1 inhibitor S63845 is tolerable and effective in diverse cancer models.; Nature, 538:477-482, 2016; PubMed: 27760111; DOI: 10.1038/nature19830

Experimental method

X-RAY DIFFRACTION (2.2 Å)