Title:Investigations of the molecular mechanism of diltiazem binding to human serum albumin in the presence of metal ions, glucose and urea
DOI:10.1080/07391102.2021.1891137
ligand name:Diltiazem
ligand smiles:CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC  
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:

#Binding and thermodynamic parameters#
parameter;
pH;
T;298;303;308;313;318;338;
KSV;1.12*10^4;0.89*10^4;0.62*10^4;0.56*10^4;1.51*10^4;2.13*10^4;
kq;1.12*10^12;0.89*10^12;0.62*10^12;0.56*10^12;1.51*10^12;2.13*10^12;
n;
K;
Ka;2.09*10^6;0.44*10^6;0.19*10^6;0.19*10^6;0.02*10^6;0.90*10^6;
Kb;
ΔH;-16.300;-16.300;-16.300;-16.300;-16.300;-16.300;
ΔS;-432.827;-432.827;-432.827;-432.827;-432.827;-432.827;
ΔG;-33.700;-31.500;-29.300;-27.200;-25.000;-16.400;
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)





