TABLE 7.

The drug–receptor residue interactions between compounds and 1emr

Compound	Drug residue	Receptor residue	Type of H for drugs	Type of H for receptor	Interaction	Distance (Å)
(1)	NH2 complex	Val88:O	H‐Don.	H‐Acc.	H. bond	1.88
	H16 aldehyde O aldehyde	—	H‐Don., H‐Acc.	—	H. bond	2.26
	C aldehyde	ALA120:O	H‐Don.	H‐Acc.	C–H. bond	3.75
	Aldehyde ring	ALA120	Alkyl	Alkyl	Alkyl Hyd.	4.59
	Br	ALA120	Alkyl	Alkyl	Alkyl Hyd.	3.26
	Pyridine ring	LEU127	Alkyl	Alkyl	Alkyl Hyd.	4.86
(2)	NH2 complex	VAL145:O	H‐Don.	H‐Acc.	H. bond	2.15
	H19 aldehyde O aldehyde	—	H‐Don., H‐Acc.	—	H. bond	2.14
	H19 aldehyde N aldehyde	—	H‐Don., H‐Acc.	—	H. bond	2.21
	H18 aldehyde	ASP67:OD2	H‐Don.	H‐Acc.	H. bond	1.70
	O aldehyde	PRO70:CD	H‐Acc.	H‐Don.	C–H. bond	3.63
	BTZ ring	PRO69	Alkyl	Alkyl	Alkyl Hyd.	3.69
	Ring aldehyde	Pro70	Alkyl	Alkyl	Alkyl Hyd.	3.66
	BTZ ring	ARG86	Alkyl	Alkyl	Alkyl Hyd.	5.16
	BTZ ring	VAL145	Alkyl	Alkyl	Alkyl Hyd.	5.27
	C complex	PRO69	Alkyl	Alkyl	Alkyl Hyd.	4.49
	CH3 BTZ	PRO70	Alkyl	Alkyl	Alkyl Hyd.	4.65
	CH3 BTZ	ARG86	Alkyl	Alkyl	Alkyl Hyd.	3.24
	BTZ ring	TYR90	Alkyl	Pi‐orbital	π‐Alkyl Hyd.	5.14
(SB)	O ligand	ARG86:HE	H‐Acc.	H‐Don.	H. bond	1.74
	O ligand	ARG86:HH11	H‐Acc.	H‐Don.	H. bond	1.80
	NH2 ligand	ASP67:OD2	H‐Don.	H‐Acc.	H. bond	1.90
	NH2 ligand	A:THR66:O	H‐Don.	H‐Acc.	H. bond	1.95
	H ligand	N ligand	H‐Don.	H‐Acc.	H. bond	2.02
	C ligand	ASP67:OD2	H‐Don.	H‐Acc.	C–H. bond	2.89
	C ligand	PHE68:O	H‐Don.	H‐Acc.	C–H. bond	3.71
	Ring of ligand	PRO69:CA	π‐Orbital	C–H	π‐σ‐Hyd.	3.61
	Ring of ligand	PHE68:C,O;PRO69:N	π‐Orbital	Amide	Amide‐π‐Hyd.	4.73
	Br ligand	PRO69	Alkyl	Alkyl	Alkyl Hyd.	3.75
	Br ligand	ARG86	Alkyl	Alkyl	Alkyl Hyd.	4.90
	Br ligand	A:VAL145	Alkyl	Alkyl	Alkyl Hyd.	4.63
	Br ligand	A:TYR90	Alkyl	π‐Orbital	π‐Alkyl Hyd.	4.91
	Ring of ligand	A:PRO70	π‐Orbital	Alkyl	π‐Alkyl Hyd.	4.47
	Ring of ligand	A:ARG86	π‐Orbital	Alkyl	π‐Alkyl Hyd.	5.48
(BTZ)	S ligand	THR66:HN	H‐Acc.	H‐Don.	H. bond	2.85
	S ligand	ASN97:HD21	H‐Acc.	H‐Don.	H. bond	2.73
	Ring of ligand	A:SER94:HG	π‐Orbital	H‐Don.	π‐Don. H. bond	2.76
	Ring of ligand	VAL65:CG1	π‐Orbital	C–H	π‐σ‐Hyd.	3.79
	C ligand	ILE98	Alkyl	Alkyl	Alkyl Hyd.	4.03
	C ligand	LEU166	Alkyl	Alkyl	Alkyl Hyd.	5.14
	C ligand	VAL65	Alkyl	Alkyl	Alkyl Hyd.	3.93
	C ligand	LEU162	Alkyl	Alkyl	Alkyl Hyd.	4.95
	Ring of ligand	PRO149	π‐Orbital	Alkyl	π‐Alkyl Hyd.	5.06
	Ring of ligand	LEU166	π‐Orbital	Alkyl	π‐Alkyl Hyd.	4.93
	Ring of ligand	PRO149	π‐Orbital	Alkyl	π‐Alkyl Hyd.	5.28
	Ring of ligand	A:LEU162	π‐Orbital	Alkyl	π‐Alkyl Hyd.	4.94
Lenalidomide	O	LYS171:HZ3	H‐Acc.	H‐Don.	H. bond	3.06
	H	ASN35:O	H‐Don.	H‐Acc.	H. bond	1.96
	H	SER175:OG	H‐Don.	H‐Acc.	H. bond	1.79
	H	GLN172:O	H‐Don.	H‐Acc.	H. bond	2.22
	Ph ring	Lys171	Pi‐orbital	Alkyl	π‐Alkyl Hyd.	4.67
5‐FU	H	GLU77:OE1	H‐Don.	H‐Acc.	H. bond	1.76
	H	PHE181:OXT	H‐Don.	H‐Acc.	H. bond	1.77
	H4	GLU77:OE1	H‐Don.	H‐Acc.	H. bond	2.08
	H5	PHE181:OXT	H‐Don.	H‐Acc.	H. bond	1.78

Abbreviation: 5‐FU, 5‐fluorouracil.