Title:Multi-Spectroscopic and Theoretical Analyses of Human Serum Albumin Binding to a Water-Soluble Zinc(II) Complex including β-Amino Alcohol
DOI:10.1002/slct.202200645
ligand name:
ligand smiles:OCCNCC[N+]1=CC2=CC=CC=C2O[Zn]1(Cl)Cl
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:site I

#Binding and thermodynamic parameters#
parameter;
pH;
T;284;289;294;299;309;
KSV;498914;401119;377815;326707;301551;
kq;498914*10^8;401119*10^8;377815*10^8;326707*10^8;301551*10^8;
n;1.50;1.41;1.37;1.33;1.77;
K;
Ka;
Kb;17194913;6915124;4555121;2039858;378616
ΔH;-108.7117;-108.7117;-108.7117;-108.7117;-108.7117;
ΔS;-243.9217;-243.9217;-243.9217;-243.9217;-243.9217;
ΔG;-39.3397;-37.8435;-37.4778;-36.1180;-32.991;
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)





