Title:Deciphering the binding mechanisms of eugenol and 2-methylpyrazine with human serum albumin using technical approach
DOI:10.1016/j.molliq.2024.124981
ligand name:eugenol
ligand smiles:COC1=C(C=CC(=C1)CC=C)O  
key residue(hbond):PHE488;
key residue(hydrophobic):LEU46;VAL415;VAL418;
PDB ID:
Binding Area:


#Binding and thermodynamic parameters#
parameter;
pH;
T;292;298;304;310;
KSV;2.315*E3;2.084*E3;1.984*E3;1.947*E3;
kq;2.315*E11;2.084*E11;1.984*E11;1.947*E11;
n;0.6348;0.7354;1.3125;1.4729;
K;
Ka;1.064*E2;2.251*E2;3.358*E4;1.445*E5;
Kb;
ΔH;334.953;334.953;334.953;
ΔS;1180.680;1180.680;1180.680;
ΔG;-11.331;-13.420;-26.340;-30.638;
Kd;


#ITC#
parameter;
pH;
T;
n;
K;
Ka;
Kb;
ΔH;
ΔS;
ΔG;
Cp;
Kd;


#UV-vis absorption spectroscopy#
parameter;
pH;
T;
n;
K;
Ka;
Kb;
ΔH;
ΔS;
ΔG;
Kd;


#other_method#
method;
parameter;
pH;
T;
n;
K;
Ka;
Kb;
ΔH;
ΔS;
ΔG;
Kd;


#Kinetic Parameters Describing Michaelis–Menten Constant#
HSA/Ligand;RA (%);Vmax;Km;kcat;kcat/Km;



#FRET from Steady State Measurements#
parameter;
pH;
T;
J;2.78*E-15;
E;0.1366;
R0;1.85;
r;2.52;
EFRET;
F0;
F;

#Changes in the ASA(Å2) Values of the Interacting Residues of HSA and ligand Complex
residues;ASA(Å2) of HSA;ASA(Å2)of com;ΔASA(Å2)





