Title:Molecular interactions of AL3818 (anlotinib) to human serum albumin as revealed by spectroscopic and molecular docking studies
DOI:10.1016/j.molliq.2018.10.025
ligand name:anlotinib
ligand smiles:CC1=CC2=C(N1)C=CC(=C2F)OC3=C4C=C(C(=CC4=NC=C3)OCC5(CC5)N)OC  
key residue(hbond):	LEU238;ALA291 d
key residue(hydrophobic):
PDB ID:
Binding Area:site I

#Binding and thermodynamic parameters#
parameter;
pH;
T;288;298;309;
KSV;1.13*10^5;1.11*10^5;1.11*10^5;
kq;4.17*10^13;4.12*10^13;4.11*10^13;
n;1.12;1.13;1.14;
K;1.19*10^5;1.15*10^5;1.09*10^5;
Ka;
Kb;
ΔH;-3.18;-3.18;-3.18;
ΔS;86.20;86.20;86.20;
ΔG;-28.00;-28.86;-29.82;
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)





