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:TDCP
ligand smiles:O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:


#Binding and thermodynamic parameters#
parameter;
pH;
T;293;298;303;310;
KSV;1.233*E4;1.146*E4;0.984*E4;0.803*E4;
kq;1.914*E12;1.780*E12;1.527*E12;1.246*E12;
n;0.952;1.012;1.030;1.058;
K;
Ka;0.699*E4;1.306*E4;1.398*E4;1.581*E4;
Kb;
ΔH;12.853;12.853;12.853;12.853;
ΔS;121.845;121.845;121.845;121.845;
ΔG;-22.847;-23.456;-24.064;-24.918;
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)





