Difference between revisions of "Part:BBa K5366018"

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MBC

Sequences of Chloroflexota bacterium origin with tagatose-4-epimerase activity

In the present study, an unknown functional protein from Chloroflexota bacterium, exhibiting Tagatose-4-epimerase activity, was identified through gene mining and designated as MBC. The binding free energy of the receptor-ligand complex was calculated using a CHARMm-based energy functional along with implicit solvent methods. These free energies were estimated by minimizing the ligand energy in the presence of the receptor, employing both the steepest descent and conjugate gradient methods. Instead of utilizing the more costly molecular surface approximation, the effective Born radius was calculated using the Generalized Born Simple Switching (GBSW) implicit solvent model. This model features smooth dielectric boundaries that incorporate van der Waals surfaces. Using this approach, we calculated the free energy of binding between MBC and fructose (Fig. 1).

Fig. 1 Free energy of binding between AJC7 and fructose

 Fig. 1 Free energy of binding between MBC and fructose

From Figure 1, the free energy of docking between MBCand fructose is -0.25540. Sequence and Features