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For the compounds that are predicted to interact with EGF, the putative EGF interactions all involve EGF residues in the region of Lys48-Leu52.
The mutations affected amino acids predicted to interact with phospholipids, suggesting the importance of lipid interactions for function of this protein.
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.
In total, 534 compounds of the GSK TCAMS dataset were predicted to interact with DHFR, representing 3.95% of the total number of compounds in this dataset.
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