6NE5

Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors that Demonstrate in vivo Activity in Mouse Xenograft Models of Human Cancer

Summary for 6NE5

Related6BW2
DescriptorInduced myeloid leukemia cell differentiation protein Mcl-1, 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-methyl-1H-indole-5-carboxylic acid (3 entities in total)
Functional Keywordsstructure based drug discovery; apoptosis; cancer; mcl-1; drug discovery, apoptosis
Biological sourceHomo sapiens (Human)
Total number of polymer chains4
Total molecular weight74988.73
Authors
Zhao, B. (deposition date: 2018-12-17, release date: 2019-04-17, Last modification date: 2019-05-08)
Primary citation
Lee, T.,Christov, P.P.,Shaw, S.,Tarr, J.C.,Zhao, B.,Veerasamy, N.,Jeon, K.O.,Mills, J.J.,Bian, Z.,Sensintaffar, J.L.,Arnold, A.L.,Fogarty, S.A.,Perry, E.,Ramsey, H.E.,Cook, R.S.,Hollingshead, M.,Davis Millin, M.,Lee, K.M.,Koss, B.,Budhraja, A.,Opferman, J.T.,Kim, K.,Arteaga, C.L.,Moore, W.J.,Olejniczak, E.T.,Savona, M.R.,Fesik, S.W.
Discovery of Potent Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors That Demonstrate in Vivo Activity in Mouse Xenograft Models of Human Cancer.
J.Med.Chem., 62:3971-3988, 2019
PubMed: 30929420 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.8b01991
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.85 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.20620 0.6% 1.7%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution

More Asymmetric unit images

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