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TitleDiscovery of a First-in-Class Small-Molecule Ligand for WDR91 Using DNA-Encoded Chemical Library Selection Followed by Machine Learning.
Journal, issue, pagesJ. Med. Chem., Vol. 66, Page 16051-16061, Year 2023
Publish dateFeb 26, 2020 (structure data deposition date)
AuthorsAhmad, S. / Xu, J. / Feng, J.A. / Hutchinson, A. / Zeng, H. / Ghiabi, P. / Dong, A. / Centrella, P.A. / Clark, M.A. / Guie, M.A. ...Ahmad, S. / Xu, J. / Feng, J.A. / Hutchinson, A. / Zeng, H. / Ghiabi, P. / Dong, A. / Centrella, P.A. / Clark, M.A. / Guie, M.A. / Guilinger, J.P. / Keefe, A.D. / Zhang, Y. / Cerruti, T. / Cuozzo, J.W. / von Rechenberg, M. / Bolotokova, A. / Li, Y. / Loppnau, P. / Seitova, A. / Li, Y.Y. / Santhakumar, V. / Brown, P.J. / Ackloo, S. / Halabelian, L.
External linksJ. Med. Chem. / PubMed:37996079
MethodsX-ray diffraction
Resolution2.1 - 2.21 Å
Structure data

PDB-6vyc:
Crystal structure of WD-repeat domain of human WDR91
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-8shj:
Crystal structure of the WD-repeat domain of human WDR91 in complex with MR45279
Method: X-RAY DIFFRACTION / Resolution: 2.21 Å

PDB-8t55:
Co-crystal structure of the WD-repeat domain of human WDR91 in complex with MR46654
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-UNX:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-ZI8:
N-[3-(4-chlorophenyl)oxetan-3-yl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]benzamide

ChemComp-ZI3:
N-[3-(4-chlorophenyl)oxetan-3-yl]-1-propanoyl-1,2,3,4-tetrahydroquinoline-5-carboxamide

ChemComp-EDO:
1,2-ETHANEDIOL

Source
  • homo sapiens (human)
KeywordsPROTEIN TRANSPORT / WDR91 / WD-repeat / Structural Genomics / Structural Genomics Consortium / SGC / TRANSPORT PROTEIN / WDR / PSI-2 / Protein Structure Initiative / covalent ligand

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