Title:Synthesis and study on the binding of thiazol-2(3H)-ylidine derivative with human serum albumin using spectroscopic and molecular docking methods
DOI:10.1002/bio.3227
ligand name:3a
ligand smiles:CCCCCCCC\C=C\CCCCCCCC(=O)N\N=C1\SC(C)=C(C)N1C1=CC=CC=C1
key residue(hbond):Ala190; d
key residue(hydrophobic):
PDB ID:
Binding Area:site I (subdomain IIA)

#Binding and thermodynamic parameters#
parameter;
pH;
T;298;305;312;
KSV;5.73*10^4;4.04*10^4;3.28*10^4;
kq;5.73*10^12;4.04*10^12;3.28*10^12;
n;0.93;0.94;0.95;
K;
Ka;
Kb;2.55*10^4;1.99*10^4;1.78*10^4;
ΔH;-19.92;;;
ΔS;16.63;;;
ΔG;-25.14;;;
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;7.64*10^-15;
E;0.32;
R0;2.47;
r;2.78;
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)





