Title:Study on the interaction of ertugliflozin with human serum albumin in vitro by multispectroscopic methods, molecular docking, and molecular dynamics simulation
DOI:10.1016/j.saa.2019.04.047
ligand name:ertugliflozin
ligand smiles: CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@@]34[C@@H]([C@H]([C@@H]([C@@](O3)(CO4)CO)O)O)O)Cl  
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:site I and II d

#Binding and thermodynamic parameters#
parameter;
pH;
T;298;304;310;
KSV;4.566*10^3;4.304*10^3;4.127*10^3;
kq;8.272*10^11;7.797*10^11;7.476*10^11
n;0.894;0.849;0.770;
K;
Ka;1.914*10^3;1.225*10^3;0.575*10^3;
Kb;
ΔH;-322.67;-322.67;-322.67;
ΔS;-817.972;-817.972;-817.972;
ΔG;-78.324;-83.554;-68.534;
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)





