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Structure paper

TitleOptimization of Highly Kinase Selective Bis-anilino Pyrimidine PAK1 Inhibitors.
Journal, issue, pagesACS Med Chem Lett, Vol. 7, Page 1118-1123, Year 2016
Publish dateJun 3, 2016 (structure data deposition date)
AuthorsMcCoull, W. / Hennessy, E.J. / Blades, K. / Chuaqui, C. / Dowling, J.E. / Ferguson, A.D. / Goldberg, F.W. / Howe, N. / Jones, C.R. / Kemmitt, P.D. ...McCoull, W. / Hennessy, E.J. / Blades, K. / Chuaqui, C. / Dowling, J.E. / Ferguson, A.D. / Goldberg, F.W. / Howe, N. / Jones, C.R. / Kemmitt, P.D. / Lamont, G. / Varnes, J.G. / Ward, R.A. / Yang, B.
External linksACS Med Chem Lett / PubMed:27994749
MethodsX-ray diffraction
Resolution2.36 - 2.58 Å
Structure data

PDB-5kbq:
Pak1 in complex with bis-anilino pyrimidine inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.58 Å

PDB-5kbr:
Pak1 in complex with 7-azaindole inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.36 Å

Chemicals

ChemComp-IPV:
[4-methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol

ChemComp-HOH:
WATER

ChemComp-IPW:
(4-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methanone

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Serine/threonine-protein kinase PAK1 / KINASE

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