Title:Analysis of eupatilin-human serum albumin interactions by means of spectroscopic and computational modelling
DOI:10.1211/jpp.59.5.0003
ligand name:eupatilin
ligand smiles:COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:

#Binding and thermodynamic parameters#
parameter;
pH;
T;287;298;310;318;
KSV;1.51*10^5;1.19*10^5;1.01*10^5;0.84*10^5;
kq;
n;1.17;1.24;1.28;1.33;
K;
Ka;
Kb;1.53*10^5;1.20*10^5;1.05*10^5;0.87*10^5;
ΔH;-13.76;-13.76;-13.76;-13.76;
ΔS;51.15;51.04;51.28;51.00;
ΔG;-28.44;-28.97;-29.69;-29.97;
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;
E;
R0;
r;
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)





