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Title | Distinguishing Binders from False Positives by Free Energy Calculations: Fragment Screening Against the Flap Site of HIV Protease. |
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Journal, issue, pages | J. Phys. Chem. B, Vol. 119, Page 976-988, Year 2015 |
Publish date | Jun 26, 2014 (structure data deposition date) |
![]() | Deng, N. / Forli, S. / He, P. / Perryman, A. / Wickstrom, L. / Vijayan, R.S. / Tiefenbrunn, T. / Stout, D. / Gallicchio, E. / Olson, A.J. / Levy, R.M. |
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Methods | X-ray diffraction |
Resolution | 2.18 - 2.195 Å |
Structure data | ![]() PDB-4tvg: ![]() PDB-4tvh: |
Chemicals | ![]() ChemComp-K97: ![]() ChemComp-GOL: ![]() ChemComp-HOH: ![]() ChemComp-3TL: ![]() ChemComp-BME: |
Source |
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![]() | HYDROLASE/HYDROLASE INHIBITOR / apo protease / allostery / fragment binding / HYDROLASE-HYDROLASE INHIBITOR complex / HIV protease |