Table 2.

The contact residues, hydrogen bonds, and close hydrophobic contacts between H5N1 avian influenza neuraminidase and docked conformations of three compounds.

	ATA (−99.78 kcal/mola)	Oseltamivir (−101.65 kcal/mola)	Zanamivir (−123.52 kcal/mola)
S1
Y347	R347-O.hydroxylb-O.hydroxylc, 2.23d	R347-O.hydroxyl-O.carboxylic, 2.91	–
R292	–	R292-N.guanidino-O.carboxylic, 2.60	R292-N.guanidino-O.carboxylic, 3.28 292-N.guanidino-O.carboxylic, 3.32
R371	R371-N.guanidino-O.hydroxyl, 3.25 R371-N.guanidino-O.carboxylic, 2.61	R371-N.guanidino-O.carboxylic, 2.68 R371-N.guanidino-O.carboxylic, 2.83	R371-N.guanidino-O.carboxylic, 2.80 R371-N.guanidino-O.carboxylic, 2.95
R118	R118-N.guanidino-O.carboxylic, 3.10 R118-N.guanidino-O.carboxylic, 2.89	–	R118-N.guanidino-O.carboxylic, 2.87 R118-N.guanidino-O.carboxylic, 3.12
S2–S3
E119	R119-O.carboxylic-O.carboxylic, 3.27 R119-O.carboxylic-O.carboxylic, 3.30	R119-O.carboxylic-N.amine, 2.60	R119-O.carboxylic-N.guanidino, 3.02
D151	D151-O.amide-O.hydroxyl, 2.99 D151-O.carboxylic-O.carboxylic, 2.92	D151-O.carboxylic-N.amine, 2.56 D151-O.carboxylic-O.amide, 3.09	D151-O.carboxylic-N.guanidino, 2.60
R156	R156-N.guanidino-O.carboxylic, 3.11 R156-N.guanidino-O.carboxylic, 3.34	–	–
E227	E227-O.carboxylic-O.hydroxyl, 2.60	–	E227-O.carboxylic-N.guanidino, 2.96
R152	–	–	R152-N.guanidino-O.amide, 3.10
W178	W178-O.amide-O.hydroxyl, 2.51 W178-O.amide-O.carboxylic, 2.38	–	W178-O.amide-N.guanidino, 3.10 W178-O.amide-N.guanidino, 3.23
S4–S5
I222	These five residues form hydrophobic interactions with substitution 2-hydroxybenzoic acid group	These five residues form hydrophobic interactions with substitution 1-ethylpropyl group	These five residues form hydrophobic interactions with substitution 1,2,3-trihydroxypropyl group
R224
S246
E276			E276-O.carboxylic-O.hydroxyl, 3.11
E277			E277-O.carboxylic-O.hydroxyl, 2.96

^aDocked energy.

^bThe atom name of a residue in the neuraminidase.

^cThe atom name of a compound.

^dThe distance of a hydrogen bond between compounds and neuraminidase.