Title:Spectroscopic, docking and molecular dynamics simulation studies on the interaction of etofylline and human serum albumin
DOI:10.22036/pcr.2019.176484.1606
ligand name:Etofylline
ligand smiles:CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCO  
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:

#Binding and thermodynamic parameters#
parameter;
pH;
T;298;303;310;
KSV;4.90*10^3;4.67*10^3;4.43*10^3;
kq;4.90*10^11;4.67*10^11;4.43*10^11;
n;0.988;0.971;0.970;
K;
Ka;
Kb;4.92*10^3;4.65*10^3;4.31*10^3;
ΔH;-5.71;-5.71;-5.71;
ΔS;51.14;51.14;51.14;
ΔG;-20.95;-21.20;-21.56;
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;1.72*10^-15;
E;0.2645;
R0;1.83;
r;2.17;
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)





