Title:Synthesis, characterization, antimicrobial and interaction studies of pteridines with human serum albumin: A combined multi-spectroscopic and computational study
DOI:10.1016/j.molstruc.2021.131857
ligand name:3e
ligand smiles:OC1=NC(N=C(C2=CC=C(C(F)(F)F)C=C2)C2=NC=CC=C2)=NC2=NC=CN=C12
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:

#Binding and thermodynamic parameters#
parameter;
pH;
T;298;
KSV;1.53*10^4;
kq;5.88*10^12;
n;1.04;
K;
Ka;
Kb;1.69*10^13;
ΔH;
ΔS;
ΔG;-18.41;
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)





