Title:Photobehavior and docking simulations of drug within macromolecules: Binding of an antioxidative isoquinolindione to a serine protease and albumin proteins
DOI:10.1016/j.jphotobiol.2013.09.007
ligand name:ANAP
ligand smiles:NC1=CC=C2C(=O)N(CCCCCBr)C(=O)C3=C2C1=CC=C3
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:

#Binding and thermodynamic parameters#
parameter;
pH;
T;
KSV;9.27*10^4;
kq;1.91*10^13;
n;1.06;
K;
Ka;
Kb;1.25*10^5;
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;6.68*10^-13;
E;0.64;
R0;5.08;
r;4.60;
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)





