Title:Effect of carbamylation on the molecular recognition action of amino benzothiazole by carrier protein
DOI:10.1016/j.saa.2019.117595
ligand name:MABT
ligand smiles:O=CNC1=NC2=C(S1)C=CC=C2
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:Sudlow's site I

#Binding and thermodynamic parameters#
parameter;
pH;
T;292;298;304;310;
KSV;
kq;
n;1.671;1.681;1.694;1.698;
K;
Ka;
Kb;1.873*10^4;1.743*10^4;1.587*10^4;1.518*10^4;
ΔH;2.899;2.899;2.899;2.899;
ΔS;149.0;149.0;149.0;149.0;
ΔG;-40.62;-41.52;-42.41;-43.30;
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)





