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:2-methylpyrazine
ligand smiles:CC1=NC=CN=C1  
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:


#Binding and thermodynamic parameters#
parameter;
pH;
T;292;298;304;310;
KSV;2.862*E3;2.718*E3;2.523*E3;2.341*E3;
kq;2.862*E11;2.718*E11;2.523*E11;2.341*E11;
n;0.8668;0.9846;0.9429;1.2548;
K;
Ka;8.696*E2;2.446*E3;1.443*E3;2.251*E4
Kb;
ΔH;116.730;116.730;116.730;
ΔS;454.238;454.238;454.238;
ΔG;-16.430;-19.330;-18.387;-25.829;
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;2.18*E-14;
E;0.2383;
R0;2.61;
r;3.17;
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)





