Skip to main content

Table 3 Molecular interactions displayed in pre- and post-MD simulated PIB-bound GCGR complexes.

From: Computational identification of novel natural inhibitors of glucagon receptor for checking type II diabetes mellitus

GCGR-Ligand Residues involved in H-bond formation H-Bond Length
(Å)
Residues involve in hydrophobic interactions
PIB
Pre-MD
Tyr145
Trp295
3.30
3.08
Gln232, Thr296, Asn298, Phe365, Met231, Leu307, Ile235, Phe383, Phe303, Gln142, Leu386, Asp195, Val191, Ser389, Tyr149
PIB
Post-MD
Val364 2.88 Glu346, Ser389, Val363, Tyr149, Tyr145, Phe365, Leu382, Gln142, Gln232, Gln231, Trp295, Phe303, Leu386, Phe383
CAA
Pre-MD
Ser389,
Gln392
3.19, 2.54
3.15
Lys187, Leu386, Gln293, Met231, Glu362, Phe365, Trp295, Ile235 Leu198, Tyr149, Tyr145, Val191, Ile194
CAA
Post-MD
Ser389 2.89 Lys187, Tyr133, Trp295, Leu370, Gln142, Ile235, Val191, Leu198, Leu382, Met231, Ile194, Gly362, Asp385