*4.2. Homology Modeling*

For the homology modeled structure, we used a sequence from 2LCK protein. Using Blast protein comparative structure modelling [71] in UniProt Protein Knowledgebase [72], we obtained the best matching tertiary structures: 1OKC, 2C3E, and 4C9G. The best matching tertiary structure 1OKC (lowest significance value—4.7 × 10−<sup>20</sup> and highest alignment score—88) serves as a structure template. From the target-template sequence alignment, we generated 10 models and chose the model with the lowest discrete optimized protein energy (DOPE) score of 0.85 was chosen as the representative structure to carry out simulations. Homology models were constructed using programs MODELLER 9 [73] and Chimera 1.13.1 [62].
