. 2018 Jul 20;11(3):72. doi: 10.3390/ph11030072

Table 3.

Interactions between ligands with therapeutic target XO (organism Boss taurus).

	Amino Acid	Distance (Å)	Type	Binding Free Energy (kcal/mol)
2 vs. XO	Leu873	3.5408	Pi-Sigma	−6.76
	Leu873	4.8720	Pi-Alkyl
	Ser876	2.3000	Conventional Hydrogen Bond
	Phe914	3.7825	Pi-Pi Stacked
	Thr1010	2.0916	Conventional Hydrogen Bond
	Val1011	5.2238	Pi-Alkyl
	Val1011	5.4506	Pi-Alkyl
	Leu1014	5.0207	Pi-Alkyl
	Leu1014	2.8423	Pi-Sigma
11 vs. XO	Phe914	3.6159	Pi-Pi Stacked	−4.4
	Phe1009	5.4325	Pi-Pi T-shaped
	Thr1010	2.0504	Conventional Hydrogen Bond
	Thr1010	2.8382	Conventional Hydrogen Bond
	Ala1078	4.9487	Pi-Alkyl
	Ala1079	3.6445	Pi-Sigma
	Glu1261	1.9196	Conventional Hydrogen Bond
	Leu873	4.4308	Alkyl
	Leu873	4.9122	Alkyl
	Phe914	3.5349	Pi-Pi Stacked
12 vs. XO	Phe1009	4.8397	Pi-Pi Stacked	−7.13
	Val1011	4.4798	Alkyl
	Ala1078	4.9457	Pi-Alkyl
		4.1350	Alkyl
	Ala1079	4.1423	Pi-Alkyl
HPX vs. XO	Glu802	3.2579	Conventional Hydrogen Bond	−5.65
	Arg880	3.0805	Conventional Hydrogen Bond
	Phe914	3.4234	Pi-Pi Stacked
	Phe914	3.8092	Pi-Pi Stacked
	Phe1009	4.7907	Pi-Pi T-shaped
	Phe1009	5.2023	Pi-Pi T-shaped
	Thr1010	3.1183	Conventional Hydrogen Bond
	Thr1010	2.8251	Conventional Hydrogen Bond
	Ala1078	4.6549	Pi-Alkyl
	Ala1079	3.9407	Pi-Sigma
	Ala1079	4.8965	Pi-Alkyl
FBX vs. XO	Glu802	1.9544	Conventional Hydrogen Bond	−6.1
	Leu873	3.7514	Pi-Sigma
	Ser876	2.8449	Conventional Hydrogen Bond
	Phe914	3.8848	Pi-Pi Stacked
	Phe1005	3.8139	Pi-Alkyl
	Phe1005	4.6647	Pi-Alkyl
	Phe1009	4.4818	Pi-Pi T-shaped
	Phe1009	5.5513	Pi-Sulfur
	Val1011	4.8667	Pi-Alkyl
	Leu1014	4.2479	Pi-Alkyl
	Ala1078	4.4684	Pi-Alkyl
	Ala1079	4.7224	Pi-Alkyl
	Ala1079	3.7013	Alkyl