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Structure paper

TitleStructure-Guided Design of a Selective Bcl-Xl Inhibitor
Journal, issue, pagesNat. Chem. Biol., Vol. 9, Page 390-, Year 2013
Publish dateJan 22, 2013 (structure data deposition date)
AuthorsLessene, G.L. / Czabotar, P.E. / Sleebs, B.E. / Zobel, K. / Lowes, K.L. / Adams, J.M. / Baell, J.B. / Colman, P.M. / Deshayes, K. / Fairbrother, W.J. ...Lessene, G.L. / Czabotar, P.E. / Sleebs, B.E. / Zobel, K. / Lowes, K.L. / Adams, J.M. / Baell, J.B. / Colman, P.M. / Deshayes, K. / Fairbrother, W.J. / Flygare, J.A. / Gibbons, P. / Kersten, W.J.A. / Kulasegaram, S. / Moss, R.M. / Parisot, J.P. / Smith, B.J. / Street, I.P. / Yang, H. / Huang, D.C.S. / Watson, K.G.
External linksNat. Chem. Biol. / PubMed:23603658
MethodsX-ray diffraction
Resolution2.026 - 2.601 Å
Structure data

PDB-3zk6:
Crystal structure of Bcl-xL in complex with inhibitor (Compound 2).
Method: X-RAY DIFFRACTION / Resolution: 2.48 Å

PDB-3zln:
Crystal structure of BCL-XL in complex with inhibitor (Compound 3)
Method: X-RAY DIFFRACTION / Resolution: 2.288 Å

PDB-3zlo:
Crystal structure of BCL-XL in complex with inhibitor (Compound 6)
Method: X-RAY DIFFRACTION / Resolution: 2.601 Å

PDB-3zlr:
Crystal structure of BCL-XL in complex with inhibitor (WEHI-539)
Method: X-RAY DIFFRACTION / Resolution: 2.026 Å

Chemicals

ChemComp-H1I:
N-(3-(5-(1-(2-(benzo[d]thiazol-2-yl)hydrazono)ethyl)furan-2-yl)phenylsulfonyl)-6-phenylhexanamide

ChemComp-HOH:
WATER

ChemComp-H0Y:
6-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid

ChemComp-SO4:
SULFATE ION

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-X8U:
2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid

ChemComp-X0B:
5-[3-[4-(aminomethyl)phenoxy]propyl]-2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-thiazole-4-carboxylic acid

Source
  • homo sapiens (human)
KeywordsAPOPTOSIS / INHIBITOR / BCL-2 FAMILY

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