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:2,3-DMTP
ligand smiles:CC1=NC=CN=C1C
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:


#Binding and thermodynamic parameters#
parameter;
pH;
T;291;301;310;
KSV;6.332*E3;5.865*E3;5.656*E3;
kq;6.332*E11;5.865*E11;5.656*E11;
n;1.0852;1.1281;1.1609;
K;
Ka;1.4696*E4;1.9888*E4;2.7631*E4;
Kb;
ΔH;24.84;24.84;24.84;
ΔS;165.04;165.04;165.04;
ΔG;-23.26;-24.77;-26.36;
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;1.85*E-14;
E;0.2740;
R0;2.54;
r;2.99;
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)





