7ENE

Crystal structure of MERS-CoV 3CLpro in complex with the non-covalent inhibitor WU-04

Summary for 7ENE

• Entry DOI: 10.2210/pdb7ene/pdb
• Related: 7EN8 7END
• Descriptor: ORF1a protein, ~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide (2 entities in total)
• Functional Keywords: non-covalent, inhibitor, 3clpro, coronavirus, viral protein
• Biological source: Middle East respiratory syndrome coronavirus
• Total number of polymer chains: 4
• Total formula weight: 135522.22

Authors

Hou, N.,Peng, C.,Hu, Q. (deposition date: 2021-04-16, release date: 2022-07-20, Last modification date: 2023-11-29)

• Primary citation: Hou, N.,Shuai, L.,Zhang, L.,Xie, X.,Tang, K.,Zhu, Y.,Yu, Y.,Zhang, W.,Tan, Q.,Zhong, G.,Wen, Z.,Wang, C.,He, X.,Huo, H.,Gao, H.,Xu, Y.,Xue, J.,Peng, C.,Zou, J.,Schindewolf, C.,Menachery, V.,Su, W.,Yuan, Y.,Shen, Z.,Zhang, R.,Yuan, S.,Yu, H.,Shi, P.Y.,Bu, Z.,Huang, J.,Hu, Q.; Development of Highly Potent Noncovalent Inhibitors of SARS-CoV-2 3CLpro.; Acs Cent.Sci., 9:217-227, 2023; PubMed: 36844503; DOI: 10.1021/acscentsci.2c01359

Experimental method

X-RAY DIFFRACTION (2.98 Å)