. 2021 Apr 30;51:101242. doi: 10.1016/j.molmet.2021.101242

Table 3.

Molecular dynamics simulation results. Hydrogen bonds between GCGR and the first five amino acids in GCG, GCG-AIB2, and GCG-AIB2H3. Occupancy represents the number of frames with interactions divided by the total number of frames. ss indicates side chain-side chain hydrogen bonds, while sb indicates backbone-side chain hydrogen bonds.

Peptide	Ligand residue	Receptor residue	Occupancy (%)	Type of hydrogen bond
GCG	H1	E362^6.53	37.4	sb
	H1	D385^7.42	30.4	sb
	S2	D385^7.42	78.5	ss
	S2	D385^7.42	18.4	sb
	Q3	Y145^1.43	20.5	ss
	Q3	Y149^1.47	18.2	ss
	T5	N298^ECL2	10.6	sb
GCG-AIB2	H1	D299^ECL2	30.2	sb
		K187^2.60	14.2	ss
		D385^7.42	11.7	ss
	AIB2	D385^7.42	43.2	sb
	Q3	Y149^1.47	35.1	ss
	Q3	S389^7.46	13.6	ss
	G4	T296^ECL2	16.4	sb
	T5	D299^ECL2	30.4	ss
GCG-AIB2H3	H1	D299^ECL2	47.2	sb
		K187^2.60	2.46	ss
		N298^ECL2	14.1	ss
	AIB2	D385^7.42	21.0	sb
	H3	Y149^1.47	11.9	ss
	T5	D299^ECL2	13.8	ss