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 α-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;6.2*E4;5.8*E4;5.0*E4;
kq;6.2*E12;5.8*E12;5.0*E12;
n;1.12;1.09;1.08;
K;
Ka;
Kb;6.3*E5;5.6*E5;4.9*E5;
ΔH;-21.93;-21.93;-21.93;
ΔS;38.2;38.2;38.2;
ΔG;-33.31;-33.60;-33.77;
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;3.81*E-14;
E;0.11;
R0;2.53;
r;3.72;
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)





