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TitleRational Design of Covalent Kinase Inhibitors by an Integrated Computational Workflow (Kin-Cov).
Journal, issue, pagesJ. Med. Chem., Vol. 66, Page 7405-7420, Year 2023
Publish dateJun 28, 2022 (structure data deposition date)
AuthorsZhou, Y. / Yu, H. / Vind, A.C. / Kong, L. / Liu, Y. / Song, X. / Tu, Z. / Yun, C. / Smaill, J.B. / Zhang, Q.W. ...Zhou, Y. / Yu, H. / Vind, A.C. / Kong, L. / Liu, Y. / Song, X. / Tu, Z. / Yun, C. / Smaill, J.B. / Zhang, Q.W. / Ding, K. / Bekker-Jensen, S. / Lu, X.
External linksJ. Med. Chem. / PubMed:37220641
MethodsX-ray diffraction
Resolution2.1 - 2.54 Å
Structure data

PDB-7yaw:
Crystal structure of ZAK in complex with compound YH-180
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-7yaz:
Crystal structure of ZAK in complex with compound YH-186
Method: X-RAY DIFFRACTION / Resolution: 2.54 Å

Chemicals

ChemComp-IGS:
~{N}-[3-[[5-[1-[2,6-bis(fluoranyl)-3-[(3-phenylphenyl)sulfonylamino]phenyl]-1,2,3-triazol-4-yl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]oxy]propyl]propanamide

ChemComp-HOH:
WATER

ChemComp-IGV:
~{N}-[2,4-bis(fluoranyl)-3-[4-[3-[(3~{S})-1-propanoylpyrrolidin-3-yl]oxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl]-1,2,3-triazol-1-yl]phenyl]-3-phenyl-benzenesulfonamide

Source
  • homo sapiens (human)
KeywordsSTRUCTURAL PROTEIN/INHIBITOR / ZAK / Inhibitor / YH-180 / STRUCTURAL PROTEIN / STRUCTURAL PROTEIN-INHIBITOR complex / YH-186

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