8BWU

Crystal structure of SARS-CoV-2 nsp14 methyltransferase domain in complex with the SS148 inhibitor

Summary for 8BWU

• Entry DOI: 10.2210/pdb8bwu/pdb
• Descriptor: Transcription factor ETV6,Proofreading exoribonuclease nsp14, (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid, ZINC ION, ... (4 entities in total)
• Functional Keywords: viral, sars-cov-2, covid-19, methyltransferase, rna cap, inhibitor, ss148, viral protein
• Biological source: Severe acute respiratory syndrome coronavirus 2; More
• Total number of polymer chains: 1
• Total formula weight: 36000.26

Authors

Konkolova, E.,Klima, M.,Boura, E.,Jin, J.,Kaniskan, H.U.,Han, Y.,Vedadi, M. (deposition date: 2022-12-07, release date: 2023-10-11, Last modification date: 2024-01-31)

• Primary citation: Nigam, A.,Hurley, M.F.D.,Li, F.,Konkolova, E.,Klima, M.,Trylcova, J.,Pollice, R.,Cinaroglu, S.S.,Levin-Konigsberg, R.,Handjaya, J.,Schapira, M.,Chau, I.,Perveen, S.,Ng, H.L.,Umit Kaniskan, H.,Han, Y.,Singh, S.,Gorgulla, C.,Kundaje, A.,Jin, J.,Voelz, V.A.,Weber, J.,Nencka, R.,Boura, E.,Vedadi, M.,Aspuru-Guzik, A.; Drug Discovery in Low Data Regimes: Leveraging a Computational Pipeline for the Discovery of Novel SARS-CoV-2 Nsp14-MTase Inhibitors.; Biorxiv, 2024; PubMed: 37873443; DOI: 10.1101/2023.10.03.560722

Experimental method

X-RAY DIFFRACTION (2.36 Å)