7CWB
Ambient-Temperature Serial Femtosecond X-ray Crystal structure of SARS-CoV-2 Main Protease at 1.9 A Resolution (C121)
Summary for 7CWB
| Entry DOI | 10.2210/pdb7cwb/pdb |
| Descriptor | 3C-like proteinase (2 entities in total) |
| Functional Keywords | covid19, sars-cov-2, drug target, serial femtosecond x-ray crystallography, sfx, xfel, virus protein, viral protein |
| Biological source | Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) |
| Total number of polymer chains | 1 |
| Total formula weight | 33825.55 |
| Authors | DeMirci, H. (deposition date: 2020-08-27, release date: 2020-09-30, Last modification date: 2023-11-29) |
| Primary citation | Durdagi, S.,Dag, C.,Dogan, B.,Yigin, M.,Avsar, T.,Buyukdag, C.,Erol, I.,Ertem, F.B.,Calis, S.,Yildirim, G.,Orhan, M.D.,Guven, O.,Aksoydan, B.,Destan, E.,Sahin, K.,Besler, S.O.,Oktay, L.,Shafiei, A.,Tolu, I.,Ayan, E.,Yuksel, B.,Peksen, A.B.,Gocenler, O.,Yucel, A.D.,Can, O.,Ozabrahamyan, S.,Olkan, A.,Erdemoglu, E.,Aksit, F.,Tanisali, G.,Yefanov, O.M.,Barty, A.,Tolstikova, A.,Ketawala, G.K.,Botha, S.,Dao, E.H.,Hayes, B.,Liang, M.,Seaberg, M.H.,Hunter, M.S.,Batyuk, A.,Mariani, V.,Su, Z.,Poitevin, F.,Yoon, C.H.,Kupitz, C.,Sierra, R.G.,Snell, E.H.,DeMirci, H. Near-physiological-temperature serial crystallography reveals conformations of SARS-CoV-2 main protease active site for improved drug repurposing. Structure, 29:1382-1396.e6, 2021 Cited by PubMed Abstract: The COVID-19 pandemic has resulted in 198 million reported infections and more than 4 million deaths as of July 2021 (covid19.who.int). Research to identify effective therapies for COVID-19 includes: (1) designing a vaccine as future protection; (2) de novo drug discovery; and (3) identifying existing drugs to repurpose them as effective and immediate treatments. To assist in drug repurposing and design, we determine two apo structures of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease at ambient temperature by serial femtosecond X-ray crystallography. We employ detailed molecular simulations of selected known main protease inhibitors with the structures and compare binding modes and energies. The combined structural and molecular modeling studies not only reveal the dynamics of small molecules targeting the main protease but also provide invaluable opportunities for drug repurposing and structure-based drug design strategies against SARS-CoV-2. PubMed: 34403647DOI: 10.1016/j.str.2021.07.007 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.9 Å) |
Structure validation
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