Selected article for: "binding site and crystal structure"
Author: Deepak Kumar; Nitin Sharma; Murali Aarthy; Sanjeev Singh; Rajanish Giri
Title: Mechanistic insights into Zika virus NS3 helicase inhibition by Epigallocatechin-3-gallate: Supplementary Files
  • Document date: 2019_1_26
    • ID: k11iupe0_23
    Snippet: It is well known fact that flavivirus helicases are motor proteins and require energy released from NTP hydrolysis to perform their helicase function (35) . Therefore, firstly we analysed the EGCG affinity towards NTPase site through docking, binding energy calculation and MD simulations. These studies revealed that EGCG can dock significantly with key residues (ARG 202, THR 201, GLY 197, ASN 463 and ASN 417) at NTPase site and further MD simulat.....
    Document: It is well known fact that flavivirus helicases are motor proteins and require energy released from NTP hydrolysis to perform their helicase function (35) . Therefore, firstly we analysed the EGCG affinity towards NTPase site through docking, binding energy calculation and MD simulations. These studies revealed that EGCG can dock significantly with key residues (ARG 202, THR 201, GLY 197, ASN 463 and ASN 417) at NTPase site and further MD simulations were supporting the stable EGCG interaction with residues (Mn 2+ , ARG 462, THR 201, GLU 286 and ARG 459) were carried out throughout the simulation period (100ns). In crystal structure of ZIKV NS3 helicase with bound ATP, these residues have significant functions such as: the Mn 2+ coordination with GLU 286 stabilizes the ATP molecule; the P-loop residues (GLY 197, ARG 202, LYS 200) and motif VI residues (ARG 459, ARG 462) are playing key role ion NTP hydrolysis by interacting with transition state nucleotides (21) . author/funder. All rights reserved. No reuse allowed without permission.

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