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Structure paper

TitleSelective JAK3 Inhibitors with a Covalent Reversible Binding Mode Targeting a New Induced Fit Binding Pocket.
Journal, issue, pagesCell Chem Biol, Vol. 23, Page 1335-1340, Year 2016
Publish dateSep 18, 2016 (structure data deposition date)
AuthorsForster, M. / Chaikuad, A. / Bauer, S.M. / Holstein, J. / Robers, M.B. / Corona, C.R. / Gehringer, M. / Pfaffenrot, E. / Ghoreschi, K. / Knapp, S. / Laufer, S.A.
External linksCell Chem Biol / PubMed:27840070
MethodsX-ray diffraction
Resolution1.55 - 1.6 Å
Structure data

PDB-5lwm:
Crystal structure of JAK3 in complex with Compound 4 (FM381)
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-5lwn:
Crystal structure of JAK3 in complex with Compound 5 (FM409)
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

Chemicals

ChemComp-79T:
2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide

ChemComp-PHU:
1-phenylurea

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-79R:
(~{Z})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]prop-2-enamide

ChemComp-79S:
(2~{S})-2-cyano-~{N},~{N}-dimethyl-3-[5-[3-[(1~{S},2~{R})-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Kinase / JAK3 / covalent inhibitor / reversible covalent inhibitor / induced pocket / arginine pocket / Structural Genomics / Structural Genomics Consortium / SGC

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