Table 1. Inhibitor Binding Residues across All Conformations of AID, A3A, A3B, and A3G.

C8	benzimidazol-2-one (π–π stacking)	benzimidazol-2-one (H-bonding)	linker carbonyl (H-bonding)	tail furan (π–π stacking)	tail (H-bonding)
AID	H56, Y114	T27, H56, E58,a S85,a C87a	N51, H56, Y114	W84, Y114	R25, Y114
A3A	H70, Y130	T31, N57, S99a	H29, N57	H29, W98, Y130, Y132	R28, Y130
A3B	Y250, H253, Y313, Y315, intramolecular	R212,a T214, N240, R252,a S282,a P283,a C284,a D316	H253, Y313, Y315	Y250, H253, F285, Y313, Y315, intramolecular	R211, Y250, H253, C284, Y313, Y315.
A3G	H257, W285, Y315, intramolecular	H257, E259, S286,a T218	none	H216, W285, Y315, intramolecular	R213

C8.5	benzimidazol-2-one (π–π stacking)	benzimidazol-2-one (H-bonding)	linker carbonyl (H-bonding)	tail phenylpropane (π–π stacking)	tail (H-bonding)
AID	H56, Y114	T27, H56, C87,a W84,a S85a	N51, H56, Y114	W84, Y114, F115	Y114
A3A	H70, W98, Y130	T31, A71,a E72,a S99,a D131	R28, T31, N57	H29, W98, F102, Y132	Y130
A3B	Y250, H253, Y313	T214, N240, S282a, R212a	Y315	F285, W287, Y315	Y250
A3G	H257, W285, Y315	T218 and S286a	none	W285, Y315	none

C8.12	benzimidazol-2-one (π–π stacking)	benzimidazol-2-one (H-bonding)	linker carbonyl (H-bonding)	tail 2,3,4,5-tetrahydro-1,4-benzoxazepine (π–π stacking)	tail (H-bonding)
AID	H56, Y114	T27, E58,a W84,a S85a	N51, Y114	W84, Y114	G23a
A3A	H70, Y130	T31, A71,a E72,a S99,a C101a	N57	H29, W98, Y130, Y132	R28, Y132
A3B	H253, Y313	R212,a T214, S282,a S282, P283,a D316	R211, Y315	F285, W287, Y313, Y315	R212a
A3G	H257, W285, Y315	T218, N244, H257,a E259, S286a	Y315	H257, W285, Y315	none

^aIndicates the peptide backbone of that residue.