Title:Probing the interaction of 2,4-dichlorophenoxyacetic acid with human serum albumin as studied by experimental and computational approaches
DOI:10.1016/j.saa.2018.09.033
ligand name:2,4-dichlorophenoxyacetic acid
ligand smiles:C1=CC(=C(C=C1Cl)Cl)OCC(=O)O  
key residue(hbond): Lys199;Arg222 d
key residue(hydrophobic):
PDB ID:
Binding Area:Sudlow's site I (subdomain IIA) 

#Binding and thermodynamic parameters#
parameter;
pH;
T;288;298;308;
KSV;6.50*103;5.36*10^3;4.43*10^3;
kq;
n;
K;
Ka;6.70*10^3;5.08*10^3;3.64*10^3;
Kb;
ΔH;-24.31;-24.31;-24.31;
ΔS;10.98;10.98;10.98;
ΔG;-27.47;-27.58;-27.69;
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)





