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TitleThe Discovery of Macrocyclic XIAP Antagonists from a DNA-Programmed Chemistry Library, and Their Optimization To Give Lead Compounds with in Vivo Antitumor Activity.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 2855-2861, Year 2015
Publish dateNov 7, 2014 (structure data deposition date)
AuthorsSeigal, B.A. / Connors, W.H. / Fraley, A. / Borzilleri, R.M. / Carter, P.H. / Emanuel, S.L. / Fargnoli, J. / Kim, K. / Lei, M. / Naglich, J.G. ...Seigal, B.A. / Connors, W.H. / Fraley, A. / Borzilleri, R.M. / Carter, P.H. / Emanuel, S.L. / Fargnoli, J. / Kim, K. / Lei, M. / Naglich, J.G. / Pokross, M.E. / Posy, S.L. / Shen, H. / Surti, N. / Talbott, R. / Zhang, Y. / Terrett, N.K.
External linksJ. Med. Chem. / PubMed:25695766
MethodsX-ray diffraction
Resolution1.96 - 2.09 Å
Structure data

PDB-4wvs:
Crystal structure of XIAP-BIR2 domain complexed with (S)-3-(4-methoxyphenyl)-2-((S)-2-((S)-1-((S)-2-((S)-2-(methylamino)propanamido)pent-4-ynoyl)pyrrolidine-2-carboxamido)-3-phenylpropanamido)propanoic acid
Method: X-RAY DIFFRACTION / Resolution: 2.09 Å

PDB-4wvt:
Crystal structure of XIAP-BIR2 domain complexed with ligand bound
Method: X-RAY DIFFRACTION / Resolution: 1.96 Å

PDB-4wvu:
CRYSTAL STRUCTURE OF XIAP-BIR2 DOMAIN COMPLEXED WITH LIGAND BOUND
Method: X-RAY DIFFRACTION / Resolution: 2.02 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-SO4:
SULFATE ION

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsAPOPTOSIS / IAP / XIAP-BIR2

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