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:2,5-DMTP
ligand smiles:CC1=CN=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;5.315*E3;4.820*E3;4.139*E3;
kq;5.315*E11;4.820*E11;4.139*E11;
n;1.0884;1.1056;1.1615;
K;
Ka;1.1956*E4;1.2930*E4;1.8858*E4;
Kb;
ΔH;17.62;17.62;17.62;
ΔS;138.17;138.17;138.17;
ΔG;-22.72;-23.70;-25.37;
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;1.14*E-14;
E;0.2447;
R0;2.34;
r;2.82;
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)





