Title:Binding interaction of potent HIV-1 NNRTIs, amino-oxy-diarylquinoline with the transport protein using spectroscopic and molecular docking
DOI:10.1016/j.saa.2020.118159
ligand name:4-(4′-cyanophenoxy)-2-(4″-cyanophenyl)-aminoquinoline (1)
ligand smiles:N#CC1=CC=C(NC2=NC3=C(C=CC=C3)C(OC3=CC=C(C=C3)C#N)=C2)C=C1
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area: site I (subdomains IIA)

#Binding and thermodynamic parameters#
parameter;
pH;
T;298;308;318;
KSV;2.91*10^4;2.52*10^4;2.28*10^4;
kq;5.19*10^4;4.5*10^4;4.07*10^4;
n;1.14;1.09;1.06;
K;
Ka;
Kb;1.13*10^5;1.08*10^5;1.05*10^5;
ΔH;-49.35;-49.35;-49.35;
ΔS;-58.64;-58.64;-58.64;
ΔG;-31.09;-30.75;-30.05;
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)





