8R12
Structure of compound 8 bound to SARS-CoV-2 main protease
Summary for 8R12
| Entry DOI | 10.2210/pdb8r12/pdb |
| Related | 8R11 |
| Descriptor | 3C-like proteinase, 2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile, CHLORIDE ION, ... (6 entities in total) |
| Functional Keywords | fragment, inhibitor, protease, hydrolase |
| Biological source | Severe acute respiratory syndrome coronavirus 2 |
| Total number of polymer chains | 2 |
| Total formula weight | 68497.34 |
| Authors | Mac Sweeney, A.,Hazemann, J. (deposition date: 2023-11-01, release date: 2024-02-07, Last modification date: 2024-07-03) |
| Primary citation | Hazemann, J.,Kimmerlin, T.,Lange, R.,Sweeney, A.M.,Bourquin, G.,Ritz, D.,Czodrowski, P. Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches. Rsc Med Chem, 15:2146-2159, 2024 Cited by PubMed: 38911172DOI: 10.1039/d4md00106k PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.587 Å) |
Structure validation
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