5BPE
Crystal structure of EV71 3Cpro in complex with a potent and selective Inhibitor
Summary for 5BPE
| Entry DOI | 10.2210/pdb5bpe/pdb |
| Related PRD ID | PRD_002211 |
| Descriptor | EV71 3Cpro, (2~{S})-~{N}-[(1~{R},2~{S})-1-cyano-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanamide (3 entities in total) |
| Functional Keywords | protease, inhibitor, hydrolase |
| Biological source | Enterovirus A71 |
| Total number of polymer chains | 1 |
| Total formula weight | 20479.68 |
| Authors | Luqing, S.,Yin, Z. (deposition date: 2015-05-28, release date: 2015-11-25, Last modification date: 2024-03-20) |
| Primary citation | Zhai, Y.,Zhao, X.,Cui, Z.,Wang, M.,Wang, Y.,Li, L.,Sun, Q.,Yang, X.,Zeng, D.,Liu, Y.,Sun, Y.,Lou, Z.,Shang, L.,Yin, Z. Cyanohydrin as an Anchoring Group for Potent and Selective Inhibitors of Enterovirus 71 3C Protease J.Med.Chem., 58:9414-9420, 2015 Cited by PubMed Abstract: Cyanohydrin derivatives as enterovirus 71 (EV71) 3C protease (3C(pro)) inhibitors have been synthesized and assayed for their biochemical and antiviral activities. Compared with the reported inhibitors, cyanohydrins (1S,2S,2'S,5S)-16 and (1R,2S,2'S,5S)-16 exhibited significantly improved activity and attractive selectivity profiles against other proteases, which were a result of the specific interactions between the cyanohydrin moiety and the catalytic site of 3C(pro). Cyanohydrin as an anchoring group with high selectivity and excellent inhibitory activity represents a useful choice for cysteine protease inhibitors. PubMed: 26571192DOI: 10.1021/acs.jmedchem.5b01013 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.7 Å) |
Structure validation
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