Author: Amrita Roy; Liangzhong Lim; Shagun Srivastava; Jianxing Song
Title: Unique properties of Zika NS2B-NS3pro complexes as decoded by experiments and MD simulations Document date: 2016_9_28
ID: l82aakrk_41
Snippet: beneficial to design of inhibitors of high affinity and specificity for enzymes including viral proteases (28) . This is particular relevant to flaviviral NS2B-NS3 proteases which appear to need a transition from the open (inactive) to closed (active) conformations to achieve their catalytic actions (20) (21) (22) (23) 31) . As well demonstrated (18, (21) (22) (23) 25, 31) , the "open" (inactive) and "closed" (active) forms of the flaviviral NS2B.....
Document: beneficial to design of inhibitors of high affinity and specificity for enzymes including viral proteases (28) . This is particular relevant to flaviviral NS2B-NS3 proteases which appear to need a transition from the open (inactive) to closed (active) conformations to achieve their catalytic actions (20) (21) (22) (23) 31) . As well demonstrated (18, (21) (22) (23) 25, 31) , the "open" (inactive) and "closed" (active) forms of the flaviviral NS2B-NS3 proteases have very similar structures of the catalytic domains (NS3pro) but differ mostly in the structures and dynamics of NS2B: the "open" is characteristic of the highly unstructured and dynamic C-half of NS2B, while the "closed" has the C-half adopting a well-folded β-hairpin which become tightly contacted with the NS3pro chymotrypsin fold (Fig. 6G) . As a consequence, better understanding of their conformational dynamics may provide key clues to design inhibitors by blocking the conversion from the open to closed conformations.
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