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-Structure paper
Title | Free energy perturbation (FEP)-guided scaffold hopping. |
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Journal, issue, pages | Acta Pharm Sin B, Vol. 12, Page 1351-1362, Year 2022 |
Publish date | Jul 7, 2021 (structure data deposition date) |
![]() | Wu, D. / Zheng, X. / Liu, R. / Li, Z. / Jiang, Z. / Zhou, Q. / Huang, Y. / Wu, X.N. / Zhang, C. / Huang, Y.Y. / Luo, H.B. |
![]() | ![]() ![]() |
Methods | X-ray diffraction |
Resolution | 2.20013606546 - 2.40006470991 Å |
Structure data | ![]() PDB-7faq: ![]() PDB-7far: |
Chemicals | ![]() ChemComp-ZN: ![]() ChemComp-MG: ![]() ChemComp-SO4: ![]() ChemComp-2OI: ![]() ChemComp-HOH: ![]() ChemComp-2VI: |
Source |
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![]() | HYDROLASE/INHIBITOR / HYDROLASE-INHIBITOR COMPLEX |