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Article

The role of hydration effects in 5-fluorouridine binding to SOD1: insight from a new 3D-RISM-KH based protocol for including structural water in docking simulations.

Journal of computer-aided molecular design - 1 Oct 2019

Hinge Vijaya Kumar, Blinov Nikolay, Roy Dipankar, Wishart David S, Kovalenko Andriy

Abstract excerpt

Misfolded Cu/Zn superoxide dismutase enzyme (SOD1) shows prion-like propagation in neuronal cells leading to neurotoxic aggregates that are implicated in amyotrophic lateral sclerosis (ALS). Tryptophan-32 (W32) in SOD1 is part of a potential site for templated conversion of wild type SOD1. This W32 binding site is located on a convex, solvent exposed surface of the SOD1 suggesting that hydration effects can play...

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PMID: 31686367
DOI: 10.1007/s10822-019-00239-3

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