About: RMSD plots for WT (black), R155K (grey) and D168A (light grey)

4WH6, 4WF8

Low susceptibility of asunaprevir towards R155K and D168A point mutations in HCV NS3/4A protease: A molecular dynamics simulation

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Information

Details.

Scientist
Thanyada Rungrotmongkol
Protein
ASV in complex with the W
Ligand
R155K and D168A point mutations in HCV NS3/4A protease
Simulation Duration
100 ns
InChIKey
N/A
SMILES
N/A
Molecular Formula
N/A
Protein Details
"Asunaprevir (ASV) is a second-generation NS3/4A protease inhibitor that was approved for use in combination with daclatasvir in Japan for the treatment of HCV genotype 1-infected patients"
Ligand Details
The PCA scatter plots revealed that the conformational distributions of the holo (CPX) form of both mutations were dramatically different from those of the WT, implying that the R155K and D168A mutations in NS3/4A promoted protein conformational changes in a contrasting manner, which can significantly affect the protein-ligand binding affinity
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