Title:Understanding the bioconjugation reaction of phenthoate with human serum albumin: New insights from experimental and computational approaches
DOI:10.1016/j.toxlet.2019.07.025
ligand name:phenthoate
ligand smiles:CCOC(=O)C(C1=CC=CC=C1)SP(=S)(OC)OC  
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:

#Binding and thermodynamic parameters#
parameter;
pH;
T;298;304;310;
KSV;7.176*10^4;6.173*10^4;6.417*10^4;
kq;1.357*10^13;1.269*10^13;1.213*10^13;
n;1.08;1.07;1.06;
K;7.209*10^4;6.635*10^4;6.228*10^4;
Ka;
Kb;
ΔH;-9.369;-9.369;-9.369;
ΔS;61.53;61.53;61.53;
ΔG;-27.71;-28.06;-28.45;
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)





