. Author manuscript; available in PMC: 2018 Oct 1.

Published in final edited form as: J Mol Graph Model. 2017 Aug 16;77:189–199. doi: 10.1016/j.jmgm.2017.08.013

Table 4.

Critical amino acid residues in the docking poses for four inhibitors (the major interacting amino acid residues in bold/italics).

	Tannic Acid				Sennoside B	Rhein	Danthron
Monomer	Site 1	Site 2	Site 3	Site 4	Site 2	Site 2¹⁸	Site 3
	Val350, Ile365, Leu366, His367, Ser390, Leu391, Leu415, Ser425, Ile426, Glu427, Glu428, Ile431, Trp434.	Glu380, Val381, *Arg382, Gln385, Arg389,* Gln397, Phe420, *Arg422,* Glu423, Thr450, Leu451	Asp377, Arg378, Glu380, *Arg382,* Phe418, Phe420, *Arg422,* Glu423, Glu428, Arg432.	Glu360, Glu380, Val381, Gln397, Val399, His400, Lys401, His404, Phe405, Asn407, Ser442.	Glu380, Val381, *Arg382, Gln385,* Gln397, Phe420, Thr450.	*Arg382, Gln385, Arg389, Arg422.*	*Gln385, Arg389,* Phe420, *Arg422.*

Dimer	Site 3				Site 3	Site 3¹⁸	Site 3¹⁹

	*Arg351, Ile365, Leu366,* His367, *Ser390,* Leu391, *Ser425, Ile426, Glu427,* Glu428, Trp434.				*Val350, Arg351, Ile365, Leu366,* His367, *Ser390, Ser425, Ile426, Glu427,* Trp434.	*Arg351, Ile365, Leu366, Ser390, Ser425, Ile426, Glu427*, Ile431.	*Val350, Ile365, Leu366, Ser390, Ser425, Ile426*.