Title:Exploring the binding mechanism and adverse toxic effects of chiral phenothrin to human serum albumin: Based on multi-spectroscopy, biochemical and computational approach
DOI:10.1016/j.saa.2022.121659
ligand name:phenothrin
ligand smiles:CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C  
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:subdomain IIA

#Binding and thermodynamic parameters#
parameter;
pH;
T;298;304;310;
KSV;56023;46093;45246;
kq;5.603*10^12;4.6093*10^12;4.5346*10^12;
n;0.8618;1.0698;0.8428;
K;1.1839*10^4;10.382*10^4;0.67143*10^4;
Ka;
Kb;
ΔH;-40.4442;-40.4442;-40.4442;
ΔS;37.1842;37.1842;37.1842;
ΔG;-23.2374;-29.1933;-22.7115;
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)





