Title:Comparative study of the binding between chlorogenic acid and four proteins by isothermal titration calorimetry, spectroscopy and docking methods
DOI:10.1007/s43440-022-00369-w
ligand name:chlorogenic acid
ligand smiles:C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:

#Binding and thermodynamic parameters#
parameter;
pH;
T;293;301;309;
KSV;7.18*10^4;6.51*10^4;6.13*10^4;
kq;7.18*10^12;6.51*10^12;6.13*10^12;
n;1.30;1.30;1.31;
K;
Ka;2.06*10^6;3.84*10^6;1.52*10^6;
Kb;
ΔH;-12.41;-12.41;-12.41;
ΔS;78.24;78.24;78.24;
ΔG;-35.44;-36.15;-36.68;
Kd


#ITC#
parameter;
pH;
T;298;
n;
K;1.66*10^5;
Ka;
Kb;
ΔH;-1.6707;
ΔS;94.14;
ΔG;-29.7064;
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)





