Title:Unveiling the binding details and esterase-like activity effect of methyl yellow on human serum albumin: spectroscopic and simulation study
DOI:10.1039/d2ra07377c
ligand name:Methyl yellow
ligand smiles:CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:


#Binding and thermodynamic parameters#
parameter;
pH;
T;298;304;310;
KSV;7.83*E4;6.84*E4;6.65*E4;
kq;7.83*E12;6.84*E12;6.65*E12;
n;0.90;0.91;0.92;
K;
Ka;4.32*E4;4.35*E4;4.41*E4;
Kb;
ΔH;0.88;0.88;0.88;
ΔS;91.67;91.67;91.67;
ΔG;-26.46;-26.98;-27.56;
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;
1:0;;109.51;61.54;10.95;17.79;
1:2;;107.55;73.96;10.76;14.55;

#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)





