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TitleThe Identification of Novel P38-Alpha Isoform Selective Kinase Inhibitors Having an Unprecedented P38-Alpha Binding Mode
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 23, Page 4120-4126, Year 2013
Publish dateMay 2, 2013 (structure data deposition date)
AuthorsWrobleski, S.T. / Lin, S. / Murali Dhar, T.G. / Dyckman, A.J. / Li, T. / Pitt, S. / Zhang, R. / Fan, Y. / Doweyko, A.M. / Tokarski, J.S. ...Wrobleski, S.T. / Lin, S. / Murali Dhar, T.G. / Dyckman, A.J. / Li, T. / Pitt, S. / Zhang, R. / Fan, Y. / Doweyko, A.M. / Tokarski, J.S. / Kish, K.F. / Kiefer, S.E. / Sack, J.S. / Newitt, J.A. / Witmer, M.R. / McKinnon, M. / Barrish, J.C. / Dodd, J.H. / Schieven, G.L. / Leftheris, K.
External linksBioorg. Med. Chem. Lett. / PubMed:23746475
MethodsX-ray diffraction
Resolution1.97 - 2.5 Å
Structure data

PDB-4kin:
Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with 5-(2-CHLOROPHENYL)-N-(5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)-2-THIOPHENECARBOXAMIDE
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

PDB-4kip:
Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with 2-(2-CHLOROPHENYL)-N-(5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)-1,3-THIAZOLE-5-CARBOXAMIDE
Method: X-RAY DIFFRACTION / Resolution: 2.27 Å

PDB-4kiq:
Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with ETHYL 6-((5-(CYCLOPROPYLCARBAMOYL)-2-METHYLPHENYL)CARBAMOYL)-1H-INDOLE-1-CARBOXYLATE
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

Chemicals

ChemComp-1M8:
5-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]thiophene-2-carboxamide

ChemComp-HOH:
WATER

ChemComp-1R9:
2-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,3-thiazole-5-carboxamide

ChemComp-1RA:
ethyl 6-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl}-1H-indole-1-carboxylate

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / SERINE/THREONINE-PROTEIN KINASE / KINASE / TRANSFERASE / P38 MAP KINASE / TRANSFERASE-TRANSFERASE INHIBITOR complex

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