Title:Biophysical and molecular docking insight into interaction mechanism and thermal stability of human serum albumin isoforms with a semi-synthetic water-soluble camptothecin analog irinotecan hydrochloride
DOI:10.1080/07391102.2015.1082504
ligand name:irinotecan hydrochloride
ligand smiles:CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7
key residue(hbond):
key residue(hydrophobic):His146;Ser193;Tyr150;Trp214;Asp187 d
PDB ID:
Binding Area:subdomain IIA

#Binding and thermodynamic parameters#
parameter;
pH;
T;288;298;310;
KSV;4.99*10^4;4.47*10^4;4.40*10^4;
kq;8.75*10^12;8.31*10^12;7.28*10^12;
n;1.15;1.15;1.09;
K;
Ka;
Kb;3.23*10^4;3.10*10^4;2.50*10^4;
ΔH;-9.749;-9.749;-9.749;
ΔS;71.767;71.746;71.803;
ΔG;-30.334;-31.296;-31.924;
Kd


#ITC#
parameter;
pH;
T;298;
n;
K;
Ka;
Kb;2.16*10^3;
ΔH;-45.313;
ΔS;-88.173;
ΔG;-19.037;
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)





