About: Results obtained by MD simulations carried out for the two poses of compound. Resulting graphs showing (a)RMSD for the complexes, and (b) RMSD only for ligands.

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Revisiting the Proposition of Binding Pockets and Bioactive Poses for GSK-3β Allosteric Modulators Addressed to Neurodegenerative Disease

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Details.

Scientist
Suzane Q Gomes
Protein
Enoyl reductase
Ligand
Phe67
Simulation Duration
100 ns
InChIKey
SMILES
Molecular Formula
Protein Details
Constitutively dynamic protein kinase that goes about as a negative controller in the hormonal control of glucose homeostasis, Wnt flagging and guideline of record variables and microtubules, by phosphorylating and inactivating glycogen synthase (GYS1 or GYS2), EIF2B, CTNNB1/beta-catenin, APC, AXIN1, DPYSL2/CRMP2, JUN, NFATC1/NFATC, MAPT/TAU and MACF1
Ligand Details
Catalyzes the regio and stereo-specific incorporation of a single molecule of dioxygen into free and esterified polyunsaturated fatty acids generating lipid hydroperoxides that can be further reduced to the corresponding hydroxy species
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