Title:Insight into the interaction of 5,6 epoxy-cholesterols with human serum albumin
DOI:10.1016/j.abb.2024.109993
ligand name:5,6 β-epoxy-cholesterols
ligand smiles:[H][C@@]12C[C@H]3O[C@]34C[C@@H](O)CC[C@]4(C)[C@@]1([H])CC[C@]1(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]21[H]key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:


#Binding and thermodynamic parameters#
parameter;
pH;
T;298;304;310;
KSV;7.31*E4;5.45*E4;4.68*E4;
kq;7.31*E12;5.45*E12;4.68*E12;
n;1.10;1.05;1.07;
K;
Ka;
Kb;6.9*E5;5.2*E5;4.3*E5;
ΔH;-25.45;-25.45;-25.45;
ΔS;25.77;25.77;25.77;
ΔG;-33.13;-33.28;-33.44;
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;3.84*E-14;
E;0.13;
R0;2.61;
r;3.75;
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)





