6UD2

co-crystal structure of compound 1 bound to human Mcl-1

Summary for 6UD2

• Entry DOI: 10.2210/pdb6ud2/pdb
• Descriptor: Induced myeloid leukemia cell differentiation protein Mcl-1, (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-18-hydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide (3 entities in total)
• Functional Keywords: inhibitor, apoptosis, protein-protein interaction, apoptosis-inhibitor complex, apoptosis/inhibitor
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 1
• Total formula weight: 18742.73

Authors

Huang, X.,Whittington, D. (deposition date: 2019-09-18, release date: 2019-12-04, Last modification date: 2024-03-13)

• Primary citation: Rescourio, G.,Gonzalez, A.Z.,Jabri, S.,Belmontes, B.,Moody, G.,Whittington, D.,Huang, X.,Caenepeel, S.,Cardozo, M.,Cheng, A.C.,Chow, D.,Dou, H.,Jones, A.,Kelly, R.C.,Li, Y.,Lizarzaburu, M.,Lo, M.C.,Mallari, R.,Meleza, C.,Rew, Y.,Simonovich, S.,Sun, D.,Turcotte, S.,Yan, X.,Wong, S.G.,Yanez, E.,Zancanella, M.,Houze, J.,Medina, J.C.,Hughes, P.E.,Brown, S.P.; Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring an alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere.; J.Med.Chem., 62:10258-10271, 2019; PubMed: 31736296; DOI: 10.1021/acs.jmedchem.9b01310

Experimental method

X-RAY DIFFRACTION (1.7 Å)