Title:Interactions between the antiviral drug telaprevir and human serum albumin: a combined study with spectroscopic methods and molecular modeling
DOI:10.1039/c8nj00655e
ligand name:Telaprevir
ligand smiles:CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5 
key residue(hbond):Lys199;Arg222;Glu292 d
key residue(hydrophobic):Trp214;Leu219;Leu 238 d
PDB ID:
Binding Area:

#Binding and thermodynamic parameters#
parameter;
pH;
T;298;304;310;
KSV;9.709*10^3;9.171*10^3;8.735*10^3;
kq;
n;1.094;1.070;1.028;
K;
Ka;
Kb;2.559*10^4;1.786*10^4;1.169*10^4;
ΔH;-50.07;-50.07;-50.07;
ΔS;-83.73;-83.73;-83.73;
ΔG;-25.11;-24.61;-24.11;
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)





