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Structure paper

TitleAccelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 14, Page 297-304, Year 2023
Publish dateOct 18, 2022 (structure data deposition date)
AuthorsYu, Y. / Huang, J. / He, H. / Han, J. / Ye, G. / Xu, T. / Sun, X. / Chen, X. / Ren, X. / Li, C. ...Yu, Y. / Huang, J. / He, H. / Han, J. / Ye, G. / Xu, T. / Sun, X. / Chen, X. / Ren, X. / Li, C. / Li, H. / Huang, W. / Liu, Y. / Wang, X. / Gao, Y. / Cheng, N. / Guo, N. / Feng, J. / Hua, Y. / Liu, C. / Zhu, G. / Xie, Z. / Yao, L. / Zhong, W. / Liu, W.
External linksAcs Med. Chem. Lett. / PubMed:36923916
MethodsX-ray diffraction
Resolution2.44 - 3 Å
Structure data

PDB-8h6p:
Complex structure of CDK2/Cyclin E1 and a potent, selective macrocyclic inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.44 Å

PDB-8h6t:
Complex structure of CDK2/Cyclin E1 and a potent, selective small molecule inhibitor
Method: X-RAY DIFFRACTION / Resolution: 3 Å

Chemicals

ChemComp-WZU:
(7S,10R)-11-oxa-2,4,5,13,17,23-hexaazatetracyclo[17.3.1.1~3,6~.1~7,10~]pentacosa-1(23),3(25),5,19,21-pentaene-12,18-dione

ChemComp-HOH:
WATER

ChemComp-WZZ:
(1R,3S)-3-{3-[(pyridin-2-yl)amino]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate

Source
  • homo sapiens (human)
KeywordsCELL CYCLE / Inhibitor / Complex / Selective / Anti-tumor

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