Title:Molecular insight on the binding of halogenated organic phosphate esters to human serum albumin and its effect on cytotoxicity of halogenated organic phosphate esters
DOI:10.1016/j.ijbiomac.2024.132383
ligand name:TDBP
ligand smiles:O=P(OC(CBr)CBr)(OC(CBr)CBr)OC(CBr)CBr
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:


#Binding and thermodynamic parameters#
parameter;
pH;
T;293;298;303;310;
KSV;7.512*E4;6.189*E4;5.461*E4;4.327*E4;
kq;11.665*E12;9.611*E12;8.480*E12;6.718*E12;
n;1.055;1.017;1.004;0.997;
K;
Ka;14.847*E4;7.580*E4;5.672*E4;4.153*E4;
Kb;
ΔH;-47.400;-47.400;-47.400;-47.400;
ΔS;-64.655;-64.655;-64.655;-64.655;
ΔG;-28.456;-28.133;-27.571;-27.407;
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)





