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Structure paper

TitleStructural Optimization of a Pyridinylimidazole Scaffold: Shifting the Selectivity from p38 alpha Mitogen-Activated Protein Kinase to c-Jun N-Terminal Kinase 3.
Journal, issue, pagesACS Omega, Vol. 3, Page 7809-7831, Year 2018
Publish dateSep 26, 2017 (structure data deposition date)
AuthorsAnsideri, F. / Macedo, J.T. / Eitel, M. / El-Gokha, A. / Zinad, D.S. / Scarpellini, C. / Kudolo, M. / Schollmeyer, D. / Boeckler, F.M. / Blaum, B.S. ...Ansideri, F. / Macedo, J.T. / Eitel, M. / El-Gokha, A. / Zinad, D.S. / Scarpellini, C. / Kudolo, M. / Schollmeyer, D. / Boeckler, F.M. / Blaum, B.S. / Laufer, S.A. / Koch, P.
External linksACS Omega / PubMed:30087925
MethodsX-ray diffraction
Resolution1.76 - 2.1 Å
Structure data

PDB-6ekd:
Crystal structure of JNK3 in complex with a pyridinylimidazole inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-6emh:
Crystal structure of JNK3 in complex with a pyridinylimidazole inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.76 Å

PDB-6eq9:
Crystal structure of JNK3 in complex with AMP-PCP
Method: X-RAY DIFFRACTION / Resolution: 1.83 Å

Chemicals

ChemComp-BME:
BETA-MERCAPTOETHANOL

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-B9K:
4-(4-methyl-2-methylsulfanyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine

ChemComp-HOH:
WATER

ChemComp-CL:
Unknown entry

ChemComp-BGE:
4-(4-methyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine

ChemComp-C15:
N-DODECYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-GOL:
GLYCEROL

ChemComp-MG:
Unknown entry

ChemComp-NA:
Unknown entry

ChemComp-ACP:
PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER / AMP-PCP, energy-carrying molecule analogue*YM

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Protein Kinase Activity Map Kinase Activity ATP Binding Protein Phosphorylation / Protein Kinase Activiy Map Kinase Activity ATP Binding Protein Phosphorylation

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