Title:Investigation of the interaction between endocrine disruptor bisphenol A and human serum albumin
DOI:10.1016/j.chemosphere.2010.04.076
ligand name:BPA
ligand smiles:CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:

#Binding and thermodynamic parameters#
parameter;
pH;
T;288;298;308;318;
KSV;
kq;
n;1.48;1.38;1.33;1.30;
K;
Ka;
Kb;2.09*10^3;2.45*10^3;2.86*10^3;3.36*10^3;
ΔH;11.97;11.97;11.97;11.97;
ΔS;105.10;105.10;105.10;105.10;
ΔG;-18.30;-19.35;-20.40;-21.45;
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;3.777*10^-19;
E;0.19;
R0;1.42;
r;1.82;
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)





