Figure 4 | Scientific Reports

Figure 4

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

Figure 4

Initial and final positions of febuxostat in MD simulations.

The initial position of febuxostat is shown in pink in all the figures (a)–(d). (a)–(b) The final structures of febuxostat after two MD runs of bXOR and its surrounding residues. The residues in black are important for hydrogen-bonding with allopurinol and the residues in red are not conserved between bXOR and RcXOR. (c)–(d) The final structure of febuxostat after two MD runs of RcXOR and its surrounding residues. The residues in black are important for hydrogen-bonding with allopurinol and the residues in blue are not conserved between bXOR and RcXOR.

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