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The adamantyl motif is predicted to interact with the protein through hydrophobic interactions with Tyr 177 and Leu 217.
The mutations affected amino acids predicted to interact with phospholipids, suggesting the importance of lipid interactions for function of this protein.
The remaining 159 targets were all predicted to interact strongly only with desmopressin; for five of those interactions there was experimental validation in ChEMBL.
Compound 1 was predicted to interact with positively charged arginines at the AMP allosteric site in the docking model.
The same is true of residues predicted to interact with CAR directly, such as Lys-417 (number is for HAdV-C5K).
The nitrogen atom of the imidazole ring (N2) of the substrate is predicted to interact with the carboxylate group of Ser-30.
We therefore attempted to engineer Penicillium amagasakiense-derived GOx into a dehydrogenase by focusing on the amino acid residues predicted to interact with oxygen.
Here we evolved improved transketolase activities towards aromatic aldehydes, by saturation mutagenesis of two active-site residues (R358 and S385), predicted to interact with the aromatic substituents.
The compound spironola was only predicted to interact with the androgen receptor, again with strong experimental support.
The latter is predicted to interact with short conserved regions of the target DNA and with the RNA polymerase.
More simply put, different phospholipidosis-inducing compounds are predicted to interact with different putative phospholipidosis-relevant targets.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com