Title:Interaction studies of aristolochic acid I with human serum albumin and the binding site of aristolochic acid I in subdomain IIA
DOI:10.1016/j.ijbiomac.2011.05.010
ligand name:aristolochic acid I
ligand smiles:COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O
key residue(hbond):Arg222;Tyr150;Arg257 d
key residue(hydrophobic):Ser287;Ile290;His242;Leu238;Glu153;Tyr150;Arg222;Trp214 d
PDB ID:
Binding Area:site I

#Binding and thermodynamic parameters#
parameter;
pH;
T;298;303;310;
KSV;
kq;
n;1.038;1.031;1.017;
K;
Ka;1.964*10^5;1.786*10^5;1.769*10^5;
Kb;4.119*10^5;3.537*10^5;2.887*10^5;
ΔH;-22.74;-22.74;-22.74;
ΔS;31.17;31.17;31.17;
ΔG;-32.03;-32.18;-32.41;
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;8.94*10^-15;
E;0.422;
R0;2.40;
r;2.53;
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)





