| Title | Structures of Enterovirus 71 3C proteinase (strain E2004104-TW-CDC) and its complex with rupintrivir. | ||
| Author | Wu, Caiming; Cai, Qixu; Chen, Chen; Li, Ning; Peng, Xuanjia; Cai, Yaxian; Yin, Ke; Chen, Xinsheng; Wang, Xiaolong; Zhang, Rongfu; Liu, Lijie; Chen, Shuhui; Li, Jian; Lin, Tianwei | ||
| Journal | Acta Crystallogr D Biol Crystallogr | Publication Year/Month | 2013-May |
| PMID | 23633597 | PMCID | -N/A- |
| Affiliation | 1.State Key Laboratory of Cellular Stress Biology, School of Life Sciences, Xiamen University, Xiamen, Fujian 361102, People's Republic of China. | ||
The crystal structure of 3C proteinase (3C(pro)) from Enterovirus 71 (EV71) was determined in space group C2221 to 2.2 A resolution. The fold was similar to that of 3C(pro) from other picornaviruses, but the difference in the beta-ribbon reported in a previous structure was not observed. This beta-ribbon was folded over the substrate-binding cleft and constituted part of the essential binding sites for interaction with the substrate. The structure of its complex with rupintrivir (AG7088), a peptidomimetic inhibitor, was also characterized in space group P212121 to 1.96 A resolution. The inhibitor was accommodated without any spatial hindrance despite the more constricted binding site; this was confirmed by functional assays, in which the inhibitor showed comparable potency towards EV71 3C(pro) and human rhinovirus 3C(pro), which is the target that rupintrivir was designed against.