How to interpret the SASA value for wild and mutant complex structure?
a). If mutant has higher SASA value than the wild?
b). Is their any relation between SASA and drug resistance?
Hello Gyan Prakash Rai
The surface of test protein, which is accessible to the surrounding solvent molecules, is known as the solvent-accessible surface area (SASA). The solvation event is an important feature which plays an essential role in the folding of the protein and its stability. It also affects the interaction among proteins as well as its structural modification. Besides, the SASA value also provides valuable information regarding the hydrophobic compactness of the protein.
a. If mutant has higher SASA value than the wild?
An increased SASA value in the mutant structure in comparison to the wild type might be due to the conformational flexibility in the protein. Larger SASA values indicate that residues are more exposed to water, and the area of the binding interface is thus smaller. Wide fluctuations in SASA usually suggests that the aggregates are not stable, while small SASA fluctuations indicate relatively high inter-peptide stability.
b. Is there any relation between SASA and drug resistance?
Yes. SASA gives an understanding into the compactness of the hydrophobic core of protein-ligand system. Destabilization of the hydrophobic core directly affects evolution of inhibitor in its active site and ultimately contributes towards drug resistance.
Best.
The solvent accessible surface area (SASA) of a protein is a measure of the surface area of the protein that is exposed to solvent. In general, proteins with higher SASA values have more surface area exposed to solvent, which can make them more flexible and more amenable to drug binding.
If the SASA value of a mutant protein is higher than the SASA value of the wild type protein, it could indicate that the mutant protein has a different conformation or structural organization compared to the wild type protein. This could potentially affect the protein's function and/or drug binding properties.
There is some evidence to suggest that SASA values can be used to predict drug resistance in certain cases. For example, it has been suggested that proteins with higher SASA values may be more resistant to small molecule drugs because they have more surface area available for drug binding, which could make it more difficult for the drug to bind effectively. However, the relationship between SASA and drug resistance is not always straightforward, and further research is needed to fully understand the relationship between these two factors.
Malcolm Nobre Ahmad Al Khraisat Thanks for your answer. It helped me a lot.
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