Figure 5 | Scientific Reports

Figure 5

From: Different inhibitory potency of febuxostat towards mammalian and bacterial xanthine oxidoreductases: insight from molecular dynamics

Figure 5

Comparison of bXOR with RcXOR: interaction between febuxostat and its surrounding three residues.

(a) Hydrophobic residues of bXOR around febuxostat, which was inserted using the docking pose obtained with the protein-ligand docking algorithm. (b) Corresponding RcXOR residues around febuxostat, which was also inserted by using the docking calculation. The residues in black are the same as those in bXOR and those in blue correspond to the ones in red in (a). (c)–(d) Distances between the febuxostat tail atom (C16) and its surrounding three residues in two simulations of bXOR. (e)–(f) Distances between the febuxostat tail atom (C16) and its surrounding three residues in two simulations of RcXOR. Main-chain atoms (N,C,O) are not depicted (except Pro78 of RcXOR) in (a) and (b).

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