Title:Alterations in the conformation and function of human serum albumin induced by the binding of methyl hydrogen phthalate
DOI:10.1016/j.saa.2022.121335
ligand name:Methyl hydrogen phthalate
ligand smiles:COC(=O)C1=CC=CC=C1C(=O)O
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area: subdomain IIA

#Binding and thermodynamic parameters#
parameter;
pH;
T;293;298;303;308;
KSV;9.638*10^3;8.896*10^3;8.049*10^3;7.299*10^3;
kq;1.549*10^12;1.430*10^12;1.294*10^12;1.173*10^12;
n;1.008;1.010;0.984;0.968;
K;
Ka;1.539*10^4;1.136*10^4;0.729*10^4;0.508*10^4;
Kb;
ΔH;-59.516;-59.516;-59.516;-59.516;
ΔS;-120.036;-120.036;-120.036;-120.036;
ΔG;-24.345;-23.745;-23.145;-22.545;
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)
Tyr30;0.163;0.17;0.007;
Tyr84;0.708;0.377;-0.331;
Tyr140;0.048;0.052;0.004;
Tyr150;0.208;0.236;0.028;
Tyr161;0.083;0.066;-0.017;
Tyr263;0.765;0.841;0.076;
Trp214;0.569;0.511;-0.058;
Phe206;0.718;0.443;-0.275;
Phe211;0.139;0.091;-0.048;
Phe223;0.039;0.046;0.007;
Phe228;0.425;0.428;0.003;




