Title:Binding Affinity and Mechanism of Six PFAS with Human Serum Albumin: Insights from Multi-Spectroscopy, DFT and Molecular Dynamics Approaches
DOI:10.3390/toxics12010043
ligand name:PFO3DA
ligand smiles: C(=O)(C(OC(C(OC(C(OC(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O  
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:


#Binding and thermodynamic parameters#
parameter;
pH;
T;298;304;310;
KSV;1.05*E4;1.03*E4;0.87*E4;
kq;1.05*E12;1.03*E12;0.87*E12;
n;1.25;1.33;1.10;
K;
Ka;
Kb;1.59*E5;4.55*E4;2.99*E4;
ΔH;-106.57;-106.57;-106.57;
ΔS;-259.2;-259.2;-259.2;
ΔG;-29.67;-27.11;-26.56;
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;



#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)





