I have a protein molecule which is literally an enzyme and a small protein molecule which shows probable inhibition to the enzyme. Now the matter is that the mechanism is not clear that how the protein molecule inhibits the enzyme, either by attaching to the active site or by ligand confirmation change of the enzyme complex. Using in-silico analysis and certain bioinformatics tool can it be possible to detect and validate out the statement and to prove the inhibition mechanism, or by protein-protein docking and structural analysis of the docked structure, If yes, then I seek some eleborative help about this ?
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