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- W2069482778 abstract "Calculations on voltage sensing domains (VSD) of Kv1.2 (pdb: 2A79/3Lut), with a mutation in which cysteine replaces an S4 arginine that forms a salt bridge with S2 or S3 aspartate or glutamate residues allow an alternate interpretation of the results of MTS mutation experiments, as the cavity resulting from the mutation could accommodate an MTS reagent. The position of protons in the voltage sensing domains (VSD) alters the conformation of the aromatic residues, thus affecting intracellular vs. extracellular access of MTS reagents to the cys in the mutant, rendering ambiguous the results of MTS experiments on R→C mutants. In further work on salt bridges, we have done quantum calculations (all DFT: B3LYP/6-311++G∗∗) on a salt-bridge-like “ring”, in which a carboxylic acid and guanidinium (as in arginine) are separated by two water molecules, each connecting a carboxyl oxygen and a guanidinium nitrogen. Another complete set of calculations with a third, non-ring, water, showed how a small perturbation makes a large difference. Calculations in which one water was displaced by 1A and (separate calculation) by 3A, away from its ring position, (without reoptimization) demonstrate the effect of displacing one ring water on the charges of atoms of the other water, and on several other atoms, as well as on the bond orders, suggesting the ring shows resonance. For all cases, Natural Bond Order (NBO) calculations were also done. Separate calculations performed with the acid and base neutral, and ionized, indicate conformations of the ring depend on water molecule relations to the acid/base pair, as well as their charge state. Such rings may exist in proteins, including the VSD of ion channels." @default.
- W2069482778 created "2016-06-24" @default.
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- W2069482778 date "2015-01-01" @default.
- W2069482778 modified "2023-09-28" @default.
- W2069482778 title "Ion Channels and Salt Bridges: Quantum Calculations Show Unusual Effects" @default.
- W2069482778 doi "https://doi.org/10.1016/j.bpj.2014.11.657" @default.
- W2069482778 hasPublicationYear "2015" @default.
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