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Structure paper

TitleDiscovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods.
Journal, issue, pagesJ. Med. Chem., Vol. 59, Page 2054-2066, Year 2016
Publish dateDec 14, 2015 (structure data deposition date)
AuthorsPelz, N.F. / Bian, Z. / Zhao, B. / Shaw, S. / Tarr, J.C. / Belmar, J. / Gregg, C. / Camper, D.V. / Goodwin, C.M. / Arnold, A.L. ...Pelz, N.F. / Bian, Z. / Zhao, B. / Shaw, S. / Tarr, J.C. / Belmar, J. / Gregg, C. / Camper, D.V. / Goodwin, C.M. / Arnold, A.L. / Sensintaffar, J.L. / Friberg, A. / Rossanese, O.W. / Lee, T. / Olejniczak, E.T. / Fesik, S.W.
External linksJ. Med. Chem. / PubMed:26878343
MethodsX-ray diffraction
Resolution1.5 - 2.8 Å
Structure data

PDB-5fc4:
Mcl-1 complexed with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-5fdo:
Mcl-1 complexed with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-5fdr:
Mcl-1 complexed with small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

Chemicals

ChemComp-5WL:
6-chloranyl-~{N}-methylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxamide

ChemComp-5WK:
2-[5-[1,1,2,2-tetrakis(fluoranyl)ethyl]-1~{H}-pyrazol-3-yl]phenol

ChemComp-HOH:
WATER

ChemComp-5X2:
3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-~{N}-(phenylsulfonyl)-1~{H}-indole-2-carboxamide

ChemComp-5X3:
5-[[6-chloranyl-3-[3-(4-chloranyl-3,5-dimethyl-phenoxy)propyl]-7-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1~{H}-indol-2-yl]carbonylsulfamoyl]furan-2-carboxylic acid

Source
  • homo sapiens (human)
Keywordsapoptosis/apoptosis inhibitor / Mcl-1 / inhibitor / apoptosis-apoptosis inhibitor complex

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