+Search query
-Structure paper
Title | AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2. |
---|---|
Journal, issue, pages | J. Chem. Inf. Model., Vol. 63, Page 1438-1453, Year 2023 |
Publish date | Jul 7, 2022 (structure data deposition date) |
Authors | Joshi, R.P. / Schultz, K.J. / Wilson, J.W. / Kruel, A. / Varikoti, R.A. / Kombala, C.J. / Kneller, D.W. / Galanie, S. / Phillips, G. / Zhang, Q. ...Joshi, R.P. / Schultz, K.J. / Wilson, J.W. / Kruel, A. / Varikoti, R.A. / Kombala, C.J. / Kneller, D.W. / Galanie, S. / Phillips, G. / Zhang, Q. / Coates, L. / Parvathareddy, J. / Surendranathan, S. / Kong, Y. / Clyde, A. / Ramanathan, A. / Jonsson, C.B. / Brandvold, K.R. / Zhou, M. / Head, M.S. / Kovalevsky, A. / Kumar, N. |
External links | J. Chem. Inf. Model. / PubMed:36808989 |
Methods | X-ray diffraction |
Resolution | 1.9 - 2 Å |
Structure data | PDB-8dl9: PDB-8dlb: PDB-8dmd: |
Chemicals | ChemComp-T4V: ChemComp-HOH: ChemComp-SRU: ChemComp-SVL: |
Source |
|
Keywords | HYDROLASE / viral cysteine protease / homodimer / enzyme-inhibitor complex / HYDROLASE/INHIBITOR / HYDROLASE-INHIBITOR complex |