TABLE 9.

The drug–receptor residue interactions between compounds with 6LU7

Compound	Drug residue	Receptor residue	Type of H for drugs	Type of H for receptor	Interaction	Distance (Å)
(1)	NH2 complex	ASN142:OD1	H‐Don.	H‐Acc.	H. bond	1.91
	H15 aldehyde	GLU166:O	H‐Don.	H‐Acc.	H. bond	2.12
	H16 aldehyde	GLU166:O	H‐Don.	H‐Acc.	H. bond	2.06
	C pyridine	ASN142:OD1	H‐Don.	H‐Acc.	C–H. bond	3.24
	Br	ASP187:C	Halogen	H‐Acc.	Halogen	3.53
	Ph ring	MET165	Alkyl	Alkyl	Alkyl Hyd.	5.24
	Py ring	HIS163	Alkyl	Pi‐orbital	π‐Alkyl Hyd.	5.29
(2)	O aldehyde	GLU166:HN	H‐Acc.	H‐Don.	H. bond	2.69
	NH2 complex	ASN142:OD1	H‐Don.	H‐Acc.	H. bond	2.51
	NH2 complex	ASN142:OD1	H‐Don.	H‐Acc.	H. bond	2.22
	H19 aldehyde	GLU166:O	H‐Don.	H‐Acc.	H. bond	2.20
	H19 aldehyde	O aldehyde	H‐Don.	H‐Acc.	H. bond	2.13
	H18 aldehyde	N BTZ	H‐Don.	H‐Acc.	H. bond	2.10
	S BTZ	PHE140:O	Sulfur	O, N, S	Sulfur‐X	3.17
	S BTZ	HIS163	Sulfur	π‐Orbital	π‐Sulfur	4.88
	S BTZ	HIS 172	Sulfur	π‐Orbital	π‐Sulfur	5.73
	Ph ring	MET 165	Alkyl	Alkyl	Alkyl Hyd.	4.93
	Br	HIS41	Alkyl	π‐Orbital	π‐Alkyl Hyd.	4.51
	Ph ring	HIS41	Alkyl	π‐Orbital	π‐Alkyl Hyd.	5.38
(SB)	O ligand	LYS100:HZ2	H‐Acc.	H‐Don.	H. bond	1.77
	O ligand	CYS156:SG	H‐Acc.	H‐Don.	H. bond	3.73
	H ligand	ASP33:OD2	H‐Don.	H‐Acc.	H. bond	2.00
	H ligand	ASP33:OD1	H‐Don.	H‐Acc.	H. bond	1.69
	H ligand	N ligand	H‐Don.	H‐Acc.	H. bond	1.77
	Ring of ligand	TYR101:O	π‐Orbital	Lone pair	π‐Lone pair	2.99
	Br	LYS102	Alkyl	Alkyl	Alkyl Hyd.	4.24
	Ring of ligand	LYS102	π‐Orbital	Alkyl	π‐Alkyl Hyd.	4.75
(BTZ)	N ligand	VAL18:CA	H‐Acc.	H‐Don.	C–H. bond	3.78
	Ring of ligand	GLY71:HN	H‐Acc.	H‐Don.	π‐Don‐H. bond	2.37
	Ring of ligand	MET17:O	π‐Orbital	Lone pair	π‐Lone pair	2.87
	C ligand	ALA70	Alkyl	Alkyl	Alkyl Hyd.	3.49
	C ligand	VAL18	Alkyl	Alkyl	Alkyl Hyd.	5.40
	C ligand	TRP31	Alkyl	π‐Orbital	π‐Alkyl Hyd.	4.77
	Ring of ligand	A:ALA70	π‐Orbital	Alkyl	π‐Alkyl Hyd.	4.71
Favipiravir	O ligand	HIS41:HD1	H‐Acc.	H‐Don.	H. bond	2.93
	O ligand	TYR54:HH	H‐Acc.	H‐Don.	H. bond	1.97
	H	HIS164:O	H‐Don.	H‐Acc.	H. bond	1.98
	H	MET49:O	H‐Don.	H‐Acc.	H. bond	2.14
	F	GLN189:OE1	Halogen	Halogen Acc.	Halogen	3.07
	Ph ring	HIS41:NE2	Pi‐orbital	Positive	Electrostatic (pi‐cation)	4.18
	Ph ring	MET49:SD	Pi‐orbital	Sulfur	Π‐Sulfur	4.59
	Ph ring	HIS41	Pi‐orbital	Pi‐orbital	Hyd. (π–π stacked)	3.95