. 2020 Oct 20;76(Pt 11):1762–1767. doi: 10.1107/S2056989020013730

Table 2. Molecular coupling calculations (kcal mol⁻¹) for the active hfXa site, the title compound, and the Apixaban molecule.

Compound	Bond energy^a	No. of hydrogen bonds^b	Hydrogen-bonding interaction residues^b	van der Waals interaction residues^b
(I)	−7.7	1	Gly218	Trp215, Cys191, Ser195, Gln192, Cys220, Gly218, Ala190, Gly216, Gly 226, Asp189, Val213, Phe174, Glu217, Glu 146
Apixaban^c	−10.7	3	Gly216, Gln192, Glu146	Cys220, Tyr99, Glu97, Phe174, Thr98, Val213, Trp215, Gly226, Cys191, Asp189, Ser195, Ile227, Ala190, Gly218, Arg143

Notes: (a) The binding energy indicates the affinity and binding capacity for the active site of the enzyme protein fXa; (b) The number of hydrogen bonds and all amino acid residues involved in the enzyme-inhibitor complex were determined using AutoDock 4.2.6 (Trott & Olson, 2010 ▸); (c) The Apixaban molecule was used as a positive control ligand for the active site.

Table 2. Mol­ecular coupling calculations (kcal mol−1) for the active hfXa site, the title compound, and the Apixaban mol­ecule.

Table 2. Molecular coupling calculations (kcal mol⁻¹) for the active hfXa site, the title compound, and the Apixaban molecule.