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Structure paper

TitlePotent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 73, Page 128891-128891, Year 2022
Publish dateMay 7, 2022 (structure data deposition date)
AuthorsLeit, S. / Greenwood, J.R. / Mondal, S. / Carriero, S. / Dahlgren, M. / Harriman, G.C. / Kennedy-Smith, J.J. / Kapeller, R. / Lawson, J.P. / Romero, D.L. ...Leit, S. / Greenwood, J.R. / Mondal, S. / Carriero, S. / Dahlgren, M. / Harriman, G.C. / Kennedy-Smith, J.J. / Kapeller, R. / Lawson, J.P. / Romero, D.L. / Toms, A.V. / Shelley, M. / Wester, R.T. / Westlin, W. / McElwee, J.J. / Miao, W. / Edmondson, S.D. / Masse, C.E.
External linksBioorg. Med. Chem. Lett. / PubMed:35842205
MethodsX-ray diffraction
Resolution2.05 - 2.51 Å
Structure data

PDB-7uyr:
Crystal structure of TYK2 kinase domain in complex with compound 12
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-7uys:
Crystal structure of TYK2 kinase domain in complex with compound 16
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-7uyt:
Crystal structure of TYK2 kinase domain in complex with compound 25
Method: X-RAY DIFFRACTION / Resolution: 2.14 Å

PDB-7uyu:
Crystal structure of TYK2 kinase domain in complex with compound 30
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-7uyv:
Crystal structure of JAK3 kinase domain in complex with compound 25
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-7uyw:
Crystal structure of JAK2 kinase domain in complex with compound 30
Method: X-RAY DIFFRACTION / Resolution: 2.51 Å

Chemicals

ChemComp-OVI:
2-(4-{[2-(2,6-difluorophenyl)-5-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}phenyl)-N-ethylacetamide

ChemComp-HOH:
WATER

ChemComp-OVC:
2-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5H-pyrrolo[3,4-d]pyrimidin-5-one

ChemComp-OV5:
6-{[(2M)-2-(2-chloro-6-fluorophenyl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino}-N-ethylpyridine-3-carboxamide

ChemComp-OV0:
2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one

ChemComp-SO4:
SULFATE ION

ChemComp-CL:
Unknown entry

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / non-receptor tyrosine-protein kinase 2 / TRANSFERASE-TRANSFERASE INHIBITOR complex / non-receptor tyrosine-protein kinase JAK3 / non-receptor tyrosine-protein kinase JAK2

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