Title:Assessment of the Binding of Pseudallecin A to Human Serum Albumin with Multi-Spectroscopic Analysis, Molecular Docking and Molecular Dynamic Simulation
DOI:10.1002/cbdv.202301217
ligand name:Pseudallecin A
ligand smiles:CC[C@@H](C)C[C@@H](C)/C=C/CC[C@@H]1[C@@H](N(C(=O)C(=O)O1)C)CC2=CC=C(C=C2)O
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:


#Binding and thermodynamic parameters#
parameter;
pH;
T;298;303;310;
KSV;1.58*E4;1.56*E4;1.54*E4;
kq;1.58*E12;1.56*E12;1.54*E12;
n;1.02;0.83;0.80;
K;
Ka;3.74*E3;2.51*E3;1.78*E3;
Kb;
ΔH;-47;-47;-47;
ΔS;-89.6;-89.6;-89.6;
ΔG;-20.3;-19.9;-19.2;
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;298;303;310;
J;2.32*E-15;2.32*E-15;2.32*E-15;
E;0.0147;0.0154 ;0.0145;
R0;1.98;1.98;1.98;
r;3.99;3.96;4.00;
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)





