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TitleDiscovery of Mcl-1-specific inhibitor AZD5991 and preclinical activity in multiple myeloma and acute myeloid leukemia.
Journal, issue, pagesNat Commun, Vol. 9, Page 5341-5341, Year 2018
Publish dateFeb 18, 2018 (structure data deposition date)
AuthorsTron, A.E. / Belmonte, M.A. / Adam, A. / Aquila, B.M. / Boise, L.H. / Chiarparin, E. / Cidado, J. / Embrey, K.J. / Gangl, E. / Gibbons, F.D. ...Tron, A.E. / Belmonte, M.A. / Adam, A. / Aquila, B.M. / Boise, L.H. / Chiarparin, E. / Cidado, J. / Embrey, K.J. / Gangl, E. / Gibbons, F.D. / Gregory, G.P. / Hargreaves, D. / Hendricks, J.A. / Johannes, J.W. / Johnstone, R.W. / Kazmirski, S.L. / Kettle, J.G. / Lamb, M.L. / Matulis, S.M. / Nooka, A.K. / Packer, M.J. / Peng, B. / Rawlins, P.B. / Robbins, D.W. / Schuller, A.G. / Su, N. / Yang, W. / Ye, Q. / Zheng, X. / Secrist, J.P. / Clark, E.A. / Wilson, D.M. / Fawell, S.E. / Hird, A.W.
External linksNat Commun / PubMed:30559424
MethodsX-ray diffraction
Resolution1.6 - 2.55 Å
Structure data

PDB-6fs0:
INDUCED MYELOID LEUKEMIA CELL DIFFERENTIATION PROTEIN FABCOMPLEX IN COMPLEX WITH AZD5991
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-6fs1:
MCL1 in complex with an indole acid ligand
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-6fs2:
MCL1 in complex with indole acid ligand
Method: X-RAY DIFFRACTION / Resolution: 2.55 Å

Chemicals

ChemComp-E4W:
AZD5991

ChemComp-HOH:
WATER

ChemComp-E4Q:
7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-E4K:
7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid

Source
  • homo sapiens (human)
KeywordsAPOPTOSIS / MCL1-FAB4460.55 / IMMUNE SYSTEM / Mcl1 / indole acid

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