Title:Binding of Janus kinase inhibitor tofacitinib with human serum albumin: multi-technique approach
DOI:10.1080/07391102.2015.1104522
ligand name:tofacitinib
ligand smiles:C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N  
key residue(hbond):	Asp549 d
key residue(hydrophobic):Glu518;Gln522;Lys525;Ala552;Ala553;Glu556 d
PDB ID:
Binding Area:

#Binding and thermodynamic parameters#
parameter;
pH;
T;298;
KSV;4.68*10^4;
kq;8.35*10^12;
n;1.07;
K;
Ka;
Kb;1.20*10^5;
ΔH;
ΔS;
ΔG;-28.90;
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)





