8IGN

Crystal structure of SARS-CoV-2 main protease in complex with RAY1216

Summary for 8IGN

• Entry DOI: 10.2210/pdb8ign/pdb
• Descriptor: 3C-like proteinase nsp5, (3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{N}-[(2~{S})-4-(cyclopentylamino)-3,4-bis(oxidanylidene)-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide (3 entities in total)
• Functional Keywords: sars-cov-2, nsp5, main protease, coronavirus, protease inhibitor, alpha-ketoamide inhibitor, peptidomimetic inhibitor, viral protein
• Biological source: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2)
• Total number of polymer chains: 2
• Total formula weight: 68930.51

Authors

Huang, X.,Zhou, B.,Xu, J.,Yang, Z.,Zhong, N.,Xiong, X. (deposition date: 2023-02-21, release date: 2023-04-05, Last modification date: 2024-04-17)

• Primary citation: Chen, X.,Huang, X.,Ma, Q.,Kuzmic, P.,Zhou, B.,Zhang, S.,Chen, J.,Xu, J.,Liu, B.,Jiang, H.,Zhang, W.,Yang, C.,Wu, S.,Huang, J.,Li, H.,Long, C.,Zhao, X.,Xu, H.,Sheng, Y.,Guo, Y.,Niu, C.,Xue, L.,Xu, Y.,Liu, J.,Zhang, T.,Spencer, J.,Zhu, Z.,Deng, W.,Chen, X.,Chen, S.H.,Zhong, N.,Xiong, X.,Yang, Z.; Preclinical evaluation of the SARS-CoV-2 M pro inhibitor RAY1216 shows improved pharmacokinetics compared with nirmatrelvir.; Nat Microbiol, 9:1075-1088, 2024; PubMed: 38553607; DOI: 10.1038/s41564-024-01618-9

Experimental method

X-RAY DIFFRACTION (2.02 Å)