Table 3. Binding modes of substrate, active compounds, or inactive compounds to H5N1 or H1N1 NA.

	NA(H5N1)					NA(H1N1,09)
	4MUNANAa	Oseltamivir	Ganoderic acid T-Q	Ganoderic acid TR	Ganoderic acid SZb	4MUNANAa	Oseltamivir	Ganoderic acid T-Q	Ganoderic acid TR	Ganoderic acid Yb
Hydrogen bonding	Arg156	Arg156	Glu119	Glu119	Tyr347	Arg118	Arg152	Arg152	Asp151	Asp151
	Arg292	Arg292	Arg156	Glu276	Arg156	Arg292	Arg118	Glu227	Arg152	Asp152
	Asn294	Tyr347				Asn347	Arg292		Glu277	Asn347
	Tyr406					Arg371	Arg371		Arg292
						Tyr406			Tyr406
Hydrophobic	Arg118	Arg224	Asp151	Arg118	Asp151	Ile149	Glu119	Arg118	Glu119	Ile149
	Glu119	Glu276	Arg152	Asp151	Arg152	Asp151	Asp151	Asp151	Trp178	Lys150
	Asp151	Asn294	Ile222	Arg152	Trp178	Arg152	Ile222	Trp178	Ile222
	Trp178	Asn294	Arg224	Arg156	Ile222	Ile222	Arg224	Ser179	Arg224
	Ser179	Tyr406	Ser246	Trp178	Arg224	Arg224	Ser246	Ile222	Glu227
	Glu227	Arg118	Glu276	Arg224	Ser246	Glu277	Glu276	Arg224	Ser246
	Glu277	Glu277	Glu277	Ser246	Glu276		Glu277	Ser246	Glu276
	Tyr347		Arg292	Glu277	Glu277		Try406	Arg292
			Asn294	Arg292	Asn294			Arg371
			Tyr347	Asn294	Tyr406			Pro431
			Tyr406	Tyr347
				Try406
ScoreC	−46.3	−35.1	−33.9	−39.1	−35.6	−47.2	−40.9	−35.1	−43.3	−38.2

^a4MUNANA is the substrate used in the NA inhibition assay; the amino acid residues in bold are common residues involved in the interaction between NA and the substrate or active compounds but not inactive compounds.

^bInactive compounds for NA inhibition (IC₅₀ > 200 μM).

^CScores were obtained from the docking assay, reflecting the binding affinity between the target protein and the ligand.