Author: Liangzhong Lim; Amrita Roy; Jianxing Song
Title: Identification of a Zika NS2B-NS3pro pocket susceptible to allosteric inhibition by small molecules including qucertin rich in edible plants Document date: 2016_10_1
ID: gfiukh90_15
Snippet: This suggests that it acts as an allosteric inhibitor for Zika NS2B-NS3pro, fundamentally different from a recently reported peptidomimetic boronic acid inhibitor cn-716, which is a competitive inhibitor [25] . Indeed, molecular docking reveals that it binds to a pocket on the back of the substrate-binding pocket (Fig. 2) . Interestingly, Qucertin with a different structure scaffold and binding affinity also binds to the same pocket. The indicate.....
Document: This suggests that it acts as an allosteric inhibitor for Zika NS2B-NS3pro, fundamentally different from a recently reported peptidomimetic boronic acid inhibitor cn-716, which is a competitive inhibitor [25] . Indeed, molecular docking reveals that it binds to a pocket on the back of the substrate-binding pocket (Fig. 2) . Interestingly, Qucertin with a different structure scaffold and binding affinity also binds to the same pocket. The indicates that this pocket of Zika NS2B-NS3pro is susceptible to allosteric inhibition, probably by many small molecules of different scaffols. Therefore, our discovery might open up a new avenue for the future development of allosteric inhibitors, which is highly demanded to achieve therapeutic inhibition of flaviviral NS2B-NS3pro complexes [25] .
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