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TitleOptimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 6, Page 776-781, Year 2015
Publish dateApr 29, 2015 (structure data deposition date)
AuthorsKarpov, A.S. / Amiri, P. / Bellamacina, C. / Bellance, M.H. / Breitenstein, W. / Daniel, D. / Denay, R. / Fabbro, D. / Fernandez, C. / Galuba, I. ...Karpov, A.S. / Amiri, P. / Bellamacina, C. / Bellance, M.H. / Breitenstein, W. / Daniel, D. / Denay, R. / Fabbro, D. / Fernandez, C. / Galuba, I. / Guerro-Lagasse, S. / Gutmann, S. / Hinh, L. / Jahnke, W. / Klopp, J. / Lai, A. / Lindvall, M.K. / Ma, S. / Mobitz, H. / Pecchi, S. / Rummel, G. / Shoemaker, K. / Trappe, J. / Voliva, C. / Cowan-Jacob, S.W. / Marzinzik, A.L.
External linksAcs Med. Chem. Lett. / PubMed:26191365
MethodsX-ray diffraction
Resolution1.99 - 2.5 Å
Structure data

PDB-4zji:
PAK1 in complex with 2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine
Method: X-RAY DIFFRACTION / Resolution: 1.99 Å

PDB-4zjj:
PAK1 in complex with (S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-4zlo:
Serine/threonine-protein kinase PAK1 complexed with a dibenzodiazepine: identification of an allosteric site on PAK1
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

Chemicals

ChemComp-4OQ:
2-chloro-5-ethyl-8-fluoro-11-(4-methylpiperazin-1-yl)-dibenzodiazepine

ChemComp-MG:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-4OR:
(S)-N-(tert-butyl)-3-((2-chloro-5-ethyl-8-fluoro-dibenzodiazepin-11-yl)amino)pyrrolidine-1-carboxamide

ChemComp-4PV:
2,8-difluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine

ChemComp-GOL:
GLYCEROL

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Inhibitor / kinase / PAK1 / allosteric / Transferase/transferase inhibitor / dibenzodazepine / allosteric inhibitor / Transferase-transferase inhibitor complex

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