Title : Comparative Study of Interactions between Human cGAS and Inhibitors: Insights from Molecular Dynamics and MM/PBSA Studies.

Pub. Date : 2021 Jan 25

PMID : 33503880






1 Functional Relationships(s)
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1 In per-residue energy decomposition analysis, four residues, K362, R376, Y436, and K439 in hcGAS were found to contribute significantly to the binding with inhibitors via hydrogen bonding, salt bridges, and various pi interactions, such as pi pi stacking, cation pi, hydroxyl pi, and alkyl pi interactions. ethofenprox cyclic GMP-AMP synthase Homo sapiens