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TitleDevelopment, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 5350-5366, Year 2018
Publish dateMay 23, 2018 (structure data deposition date)
AuthorsForster, M. / Chaikuad, A. / Dimitrov, T. / Doring, E. / Holstein, J. / Berger, B.T. / Gehringer, M. / Ghoreschi, K. / Muller, S. / Knapp, S. / Laufer, S.A.
External linksJ. Med. Chem. / PubMed:29852068
MethodsX-ray diffraction
Resolution1.7 - 2 Å
Structure data

PDB-6gl9:
Crystal structure of JAK3 in complex with Compound 10 (FM475)
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-6gla:
Crystal structure of JAK3 in complex with Compound 11 (FM481)
Method: X-RAY DIFFRACTION / Resolution: 1.92 Å

PDB-6glb:
Crystal structure of JAK3 in complex with Compound 20 (FM484)
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-F3W:
(~{E})-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)phenyl]prop-2-enenitrile

ChemComp-PHU:
1-phenylurea

ChemComp-GOL:
GLYCEROL

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-F4B:
(~{E})-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]prop-2-enenitrile

ChemComp-F48:
3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]propanenitrile

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / KINASE / JAK3 / COVALENT INHIBITOR / REVERSIBLE COVALENT INHIBITOR / INDUCED POCKET / ARGININE POCKET / STRUCTURAL GENOMICS CONSORTIUM / SGC

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