Title:Comparative binding studies of bacosine with human serum albumin and α-1-acid glycoprotein biophysical evaluation and computational approach
DOI:10.1016/j.jpba.2021.114478
ligand name:Bacosine (BAC)
ligand smiles:CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C(=O)O)C)(C)C)O)C)C
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:Sudlow's site I

#Binding and thermodynamic parameters#
parameter;
pH;
T;298;
KSV;
kq;5.2*10^13;
n;1
K;
Ka;
Kb;2.97*10^4;
ΔH;
ΔS;
ΔG;-25.3969;
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)





