Title:Molecular dynamics simulation and binding studies of β-sitosterol with human serum albumin and its biological relevance
DOI:10.1021/jp102730p
ligand name:β-sitosterol
ligand smiles:CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
key residue(hbond):Arg257;Ser287;Ala261 d
key residue(hydrophobic):
PDB ID:
Binding Area:site I d

#Binding and thermodynamic parameters#
parameter;
pH;
T;298;
KSV;
kq;
n;
K;
Ka;
Kb;4.6^*10^3;
ΔH;
ΔS;
ΔG;-20.92;
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)





