Title:Comparative investigation of binding interactions between three steroidal compounds and human serum albumin: Multispectroscopic and molecular modeling techniques
DOI:10.1016/j.steroids.2017.09.011
ligand name:steroidal compound I
ligand smiles:CC16CCC(O)CC1=CCC5C4CCC(=NN=Cc3ccc2ccccc2c3)C4(C)CCC56
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:Sudlow's site I (subdomain IIA) and Sudlow's site II (subdomain IIIA)

#Binding and thermodynamic parameters#
parameter;
pH;
T;298;304;310;
KSV;4.75*10^5;4.35*10^5;3.97*10^5;
kq;
n;1.0;1.0;1.0
K;
Ka;4.46*10^5;2.59*10^5;1.51*10^5;
Kb;
ΔH;-69.05;-69.05;-69.05;
ΔS;-123.54;-123.54;-123.54;
ΔG;-32.23;-31.49;-30.75;
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)





