From:  Biochemical interactions of dietary food contaminants with cytochrome P450 2E1: an in silico approach

 The docking results of food contaminants on CYP2E1.

ProteinFood contaminantsAmino acidInteractionsΔG (kcal/mol)
CYP2E13-MCPDARG126, ILE114, ARG100Conventional hydrogen bonds–4.1
ILE115, ILE114Alkyl
VAL436Unfavorable acceptor–acceptor
AcrylamideTHR307, THR304Conventional hydrogen bonds–3.7
PHE430Pi-alkyl
Glycidyl stearateGLU358, THR303Conventional hydrogen bonds–6.4
VAL364, CYS437, LEU368, ILE115, ALA299Alkyl
PHE207, PHE478Pi-alkyl
PHE298Pi-sigma
DeoxynivalenolTHR58, TYR398, CYS480, ASP394Conventional hydrogen bonds–7.2
TYR398Pi-alkyl
ILE476Alkyl
ZearalenoneASP394, THR58, TYR398Conventional hydrogen bonds–7.9
TYR398Pi-alkyl
TYR398Pi-Pi T-shaped
HydroxymethylfurfuralTHR304, THR307Conventional hydrogen bonds–5.3
LEU363Pi-alkyl

CYP2E1: cytochrome P450 2E1; 3-MCPD: 3-monochloropropane-1,2-diol.