Title:New isoxazole(3,5)substituted thiosemicarbazone: Synthesis, crystal structure and spectroscopic studies of the binding mode to protein and calf thymus DNA
DOI:10.1016/j.molstruc.2017.08.062
ligand name:HL1
ligand smiles:[H]NC(=S)N/N=C/C1=NOC(C2=CC=C([H])C=C2)=C1
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:

#Binding and thermodynamic parameters#
parameter;295nm;
pH;7.2;
T;
KSV;4.73*10^4;
kq;4.73*10^12;
n;1.116;
K;
Ka;
Kb;19.13*10^4;
ΔH;
ΔS;
ΔG;
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)





