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TitleDiscovery of a Novel DCAF1 Ligand Using a Drug-Target Interaction Prediction Model: Generalizing Machine Learning to New Drug Targets.
Journal, issue, pagesJ. Chem. Inf. Model., Vol. 63, Page 4070-4078, Year 2023
Publish dateNov 10, 2021 (structure data deposition date)
AuthorsKimani, S.W. / Owen, J. / Green, S.R. / Li, F. / Li, Y. / Dong, A. / Brown, P.J. / Ackloo, S. / Kuter, D. / Yang, C. ...Kimani, S.W. / Owen, J. / Green, S.R. / Li, F. / Li, Y. / Dong, A. / Brown, P.J. / Ackloo, S. / Kuter, D. / Yang, C. / MacAskill, M. / MacKinnon, S.S. / Arrowsmith, C.H. / Schapira, M. / Shahani, V. / Halabelian, L.
External linksJ. Chem. Inf. Model. / PubMed:37350740
MethodsX-ray diffraction
Resolution1.62 - 1.9 Å
Structure data

PDB-7sse:
Crystal structure of the WDR domain of human DCAF1 in complex with CYCA-117-70
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

PDB-7ufv:
Crystal structure of the WDR domain of human DCAF1 in complex with OICR-6766
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

Chemicals

ChemComp-B1I:
N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidin-4-amine

ChemComp-HOH:
WATER

ChemComp-N6O:
(3P)-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-(2-fluorophenyl)-1H-pyrazole-4-carboxamide

ChemComp-UNX:
Unknown entry

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / WD-repeat / WDR / DCAF1 / SGC / Structural Genomics / Structural Genomics Consortium

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