Decomposition plot (MM/GBSA) of amino acid residues within 5 Å of F1P binding site with their contributing interaction energy from each system replica.
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posted on 2023-07-19, 17:36 authored by Christian Kenneth, Daru Seto Bagus Anugrah, Jeffry Julianus, Sendy JunediShades of orange: F1P, shades of red: Cya, shades of green: Del, shades of blue: Pel; from above to below: #1 to #3.
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quantum chemical propertieslower rmsf valuesderived natural productsdensity functional theoryblind docking resultsdel ), cyanidinblind docking methodshowing high gkrpmolecular dynamics studymolecular docking studyindicating pelargonidin abilityhigh binding affinityf1p complex stabilitypotential gkrp inhibitorsmolecular insightsgbsa methodcya ),pivotal gkkey residuesinteracting residuesinhibitory potentialinactive conformationgk bindingalso identified
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