Title:Interaction and binding kinetics of different substituted pyrazines with HSA: based on multispectral, physiological activity, and molecular dynamics simulations
DOI:10.1155/2024/4373558
ligand name:TMTP
ligand smiles:CC1=CN=C(C)C(C)=N1
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:


#Binding and thermodynamic parameters#
parameter;
pH;
T;291;301;310;
KSV;10.59*E3;9.778*E3;9.319*E3;
kq;10.59*E11;9.778*E11;9.319*E11;
n;1.0852;1.1281;1.1609;
K;
Ka;1.4083*E3;5.4731*E3;1.1243*E4;
Kb;
ΔH;170.66;170.66;170.66;
ΔS;644.16;644.16;644.16;
ΔG;-17.54;-21.54;-29.98;
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;301;
J;8.40*E-14;
E;0.4027;
R0;3.27;
r;3.49;
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)





