Fig. 3. (A) Root mean square deviation (RMSD) for backbone atoms of carbonic anhydrase VI (CA VI) complexed with kaempferol 3-rutinoside-4-glucoside, aloe-emodin 8-glucoside, and cynarin. The X-axis presents the simulation time, and the Y-axis shows the RMSD. (B) Root mean square fluctuation (RMSF) for backbone atoms of CA VI complexed with kaempferol 3-rutinoside-4-glucoside, aloe-emodin 8-glucoside, and cynarin. The secondary structure of CA VI was taken from the UniProt database. Black, pink, and blue represent β-strand, α-helix, and turn structures, respectively. The X-axis presents the name and number of residues, and the Y-axis demonstrates the RMSF. The residues incorporated inside the CA VI active site are marked with an asterisk. Residues marked with red asterisks showed lower fluctuation than residues marked with blue asterisks. HIS, histidine; GLY, glycine; PHE, phenylalanine; GLN, glutamine; LEU, leucine; ASP, aspartic acid; VAL, valine; LYS, lysine; THR, threonine; ALA, alanine; ASN, asparagine; SER, serine; PRO, proline; GLU, glutamic acid; TRP, tryptophan.
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