Title:Insight into the binding of alpha-linolenic acid (ALA) on human serum albumin using spectroscopic and molecular dynamics (MD) studies
DOI:10.1016/j.procbio.2022.09.022
ligand name:alpha-linolenic acid
ligand smiles:CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
key residue(hbond):Arg114;Leu115 d
key residue(hydrophobic):ARG186;ARG117;PHE134;LEU135;PHE165;LEU182;MET123;VAL116 d
PDB ID:
Binding Area:

#Binding and thermodynamic parameters#
parameter;
pH;
T;298;303;310;
KSV;63.110*10^3;39.943*10^3;31.060*10^3;
kq;63.110*10^11;39.943*10^11;31.060*10^11;
n;1.070;1.007;0.912;
K;
Ka;
Kb;161.959*10^3;44.863*10^3;10.283*10^3;
ΔH;-175.745;-175.745;-175.745;
ΔS;-490.414;-490.414;-490.414;
ΔG;-29.700;-26.981;-23.792;
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;
1:0;;0.155166667;241.5;103.4333333;0.428295376;
1:1.33;;0.153833333;378.1;102.55;0.271224544;
1:2.67;;0.1525;480.7;101.7;0.211566466;




#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;0.665;0.631;-0.034;
TYR40;0.513;0.541;0.028;
TYR48;0.621;0.749;0.128;
TYR84;0.611;0.596;-0.015;
TYR138;0.536;0.531;-0.005;
TYR150;0.695;0.698;0.003;
TYR161;0.552;0.556;0.004;
TRP214;0.545;0.501;-0.044;
TYR263;0.61;0.57;-0.04;
TYR319;0.411;0.398;-0.013;
TYR332;0.439;0.433;-0.006;
TYR334;0.534;0.518;-0.016;
TYR341;0.713;0.753;0.04;
TYR353;0.576;0.597;0.021;
TYR370;0.55;0.571;0.021;
TYR401;0.644;0.66;0.016;
TYR411;0.523;0.574;0.051;
TYR452;0.535;0.561;0.026;
TYR497;0.737;0.727;-0.01;





