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Structure paper

TitleControlling the Covalent Reactivity of a Kinase Inhibitor with Light.
Journal, issue, pagesAngew. Chem. Int. Ed. Engl., Vol. 60, Page 20178-20183, Year 2021
Publish dateJun 5, 2021 (structure data deposition date)
AuthorsReynders, M. / Chaikuad, A. / Berger, B.T. / Bauer, K. / Koch, P. / Laufer, S. / Knapp, S. / Trauner, D.
External linksAngew. Chem. Int. Ed. Engl. / PubMed:34081840
MethodsX-ray diffraction
Resolution1.7 - 2.18 Å
Structure data

PDB-7ore:
Crystal structure of JNK3 in complex with light-activated covalent inhibitor MR-II-249 with both non-covalent and covalent binding modes (compound 4)
Method: X-RAY DIFFRACTION / Resolution: 2.18 Å

PDB-7orf:
Crystal structure of JNK3 in complex with FMU-001-367 (compound 1)
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

Chemicals

ChemComp-0EI:
4-(dimethylamino)-N-[(5Z)-9-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-2-yl]butanamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-0G3:
N-[4-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]phenyl]-3-(propanoylamino)benzamide

ChemComp-MES:
2-(N-MORPHOLINO)-ETHANESULFONIC ACID / pH buffer*YM

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / kinase / MAPK / MAPK10 / light activation / covalent inhibitor / Structural Genomics / Structural Genomics Consortium / SGC

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