Title:Typical endocrine disruptors diethylstilbestrol and its analogues non-covalently bind to human serum albumin
DOI:10.1016/j.molstruc.2024.138409
ligand name:hexestrol
ligand smiles:CC[C@H](C1=CC=C(O)C=C1)[C@@H](CC)C1=CC=C(O)C=C1
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area: site I 


#Binding and thermodynamic parameters#
parameter;
pH;
T;292;298;304;310;
KSV;0.85*E4;1.15*E4;1.27*E4;1.49*E4;
kq;
n;
K;
Ka;1.31*E4;1.40*E4;1.77*E4;2.15*E4;
Kb;
ΔH;21.62;21.62;21.62;21.62;
ΔS;152.5;152.5;152.5;152.5;
ΔG;-22.91;-23.82;-24.47;-25.65;
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;electrochemical methods
parameter;
pH;
T;
n;
K;
Ka;
Kb;0.81*E5;
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)





