7ZNO
Crystal Structure of Unlinked NS2B_NS3 Protease from Zika Virus in Complex with Boronate Inhibitor MI-2270
Summary for 7ZNO
| Entry DOI | 10.2210/pdb7zno/pdb |
| Descriptor | Serine protease subunit NS2B, Serine protease NS3, [(1R)-1-[[(2S)-6-azanyl-2-[[(2S)-6-azanyl-2-[2-[3-(4-carbamimidamido-3-oxidanylidene-pentyl)phenyl]ethanoylamino]hexanoyl]amino]hexanoyl]amino]-3-methyl-butyl]boronic acid, ... (4 entities in total) |
| Functional Keywords | flavivirin, serine protease, viral protein, ns2b-ns3, zika virus, boronic acid, boronate |
| Biological source | Zika virus More |
| Total number of polymer chains | 2 |
| Total formula weight | 25549.61 |
| Authors | Huber, S.,Heine, A.,Steinmetzer, T. (deposition date: 2022-04-21, release date: 2022-06-22, Last modification date: 2024-11-20) |
| Primary citation | Braun, N.J.,Huber, S.,Schmacke, L.C.,Heine, A.,Steinmetzer, T. Boroleucine-Derived Covalent Inhibitors of the ZIKV Protease. Chemmedchem, 18:e202200336-e202200336, 2023 Cited by PubMed Abstract: The Zika virus (ZIKV) remains a potential threat to the public health due to the lack of both an approved vaccination or a specific treatment. In this work, a series of peptidic inhibitors of the ZIKV protease with boroleucine as P1 residue was synthesized. The highest affinities with K values down to 8 nM were observed for compounds with basic residues in both P2 and P3 position and at the N-terminus. The low potency of reference compounds containing leucine, leucine-amide or isopentylamide as P1 residue suggested a covalent binding mode of the boroleucine-derived inhibitors. This was finally proven by crystal structure determination of the most potent inhibitor from this series in complex with the ZIKV protease. PubMed: 36325810DOI: 10.1002/cmdc.202200336 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.7 Å) |
Structure validation
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