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Structure paper

TitleHarnessing free energy calculations for kinome-wide selectivity in drug discovery campaigns with a Wee1 case study.
Journal, issue, pagesNat Commun, Vol. 16, Page 7962-7962, Year 2025
Publish dateAug 7, 2024 (structure data deposition date)
AuthorsKnight, J.L. / Clark, A.J. / Wang, J. / Placzek, A. / Bos, P.H. / Bhat, S. / Bell, J.A. / Silvergleid, S. / Yin, W. / Gray, F. ...Knight, J.L. / Clark, A.J. / Wang, J. / Placzek, A. / Bos, P.H. / Bhat, S. / Bell, J.A. / Silvergleid, S. / Yin, W. / Gray, F. / Sun, S. / Akinsanya, K. / Abel, R. / Gerasyuto, A.I.
External linksNat Commun / PubMed:40858617
MethodsX-ray diffraction
Resolution1.64 - 2.65 Å
Structure data

PDB-9d0p:
Crystal structure of PLK1 in complex with AZD1775
Method: X-RAY DIFFRACTION / Resolution: 2.65 Å

PDB-9d0q:
Crystal structure of human Wee1 kinase domain in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.96 Å

PDB-9d0r:
Crystal structure of human Wee1 kinase domain in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.34 Å

PDB-9d0s:
Crystal structure of human Wee1 kinase domain in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.64 Å

Chemicals

ChemComp-8X7:
1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one / anticancer, inhibitor*YM

ChemComp-ZN:
Unknown entry

ChemComp-ACT:
ACETATE ION

ChemComp-HOH:
WATER

PDB-1a1s:
ORNITHINE CARBAMOYLTRANSFERASE FROM PYROCOCCUS FURIOSUS

ChemComp-NA:
Unknown entry

ChemComp-CL:
Unknown entry

PDB-1a1t:
STRUCTURE OF THE HIV-1 NUCLEOCAPSID PROTEIN BOUND TO THE SL3 PSI-RNA RECOGNITION ELEMENT, NMR, 25 STRUCTURES

PDB-1a1r:
HCV NS3 PROTEASE DOMAIN:NS4A PEPTIDE COMPLEX

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/INHIBITOR / serine/threonine-protein kinase / kinase / transferase / inhibitor / complex / TRANSFERASE-INHIBITOR complex / tyrosine-protein kinase

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