7CWB

Ambient-Temperature Serial Femtosecond X-ray Crystal structure of SARS-CoV-2 Main Protease at 1.9 A Resolution (C121)

7CWB の概要

• エントリーDOI: 10.2210/pdb7cwb/pdb
• 分子名称: 3C-like proteinase (2 entities in total)
• 機能のキーワード: covid19, sars-cov-2, drug target, serial femtosecond x-ray crystallography, sfx, xfel, virus protein, viral protein
• 由来する生物種: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 33825.55

構造登録者

DeMirci, H. (登録日: 2020-08-27, 公開日: 2020-09-30, 最終更新日: 2023-11-29)

主引用文献

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

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: 34403647
DOI: 10.1016/j.str.2021.07.007

実験手法

X-RAY DIFFRACTION (1.9 Å)