Title:Interaction of human serum albumin with novel imidazole derivatives studied by spectroscopy and molecular docking
DOI:10.1002/bio.3010
ligand name:BDTI
ligand smiles:BrC1=CC=C(C=C1)N1C(=NC(=C1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CS1
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:site I (subdomain IIA)

#Binding and thermodynamic parameters#
parameter;
pH;
T;303;296;289;
KSV;2.336*10^4;2.394*10^4;2.447*10^4;
kq;2.336*10^12;2.394*10^12;2.447*10^12;
n;0.8779;0.8352;0.8125;
K;3.016*10^4;3.211*10^4;3.428*10^4;
Ka;
Kb;
ΔH;-6.656;-6.656;-6.656;
ΔS;63.79;63.79;63.79;
ΔG;-25.98;-25.54;-25.09;
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;1.10*10^-14;
E;0.131;
R0;2.57;
r;2.46;
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)





