Title:Insights into the binding mechanism of BODIPY-based photosensitizers to human serum albumin: A combined experimental and computational study
DOI:10.1016/j.saa.2018.05.103
ligand name:1a
ligand smiles:CC1=C(I)C(C)=C2N1[B-](F)(F)[N+]1=C(C)C(I)=C(C)C1=C2C1=CC=CS1
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:

#Binding and thermodynamic parameters#
parameter;
pH;
T;298；
KSV;8.943*10^4;
kq;8.943*10^12;
n;0.785;
K;
Ka;4.012*10^4
Kb;
ΔH;
ΔS;
ΔG;
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)





