Title:Binding of the B-Raf Inhibitors Dabrafenib and Vemurafenib to Human Serum Albumin: A Biophysical and Molecular Simulation Study
DOI:10.1021/acs.molpharmaceut.2c00100
ligand name:dabrafenib
ligand smiles:CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F  
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area: Sudlow's site II (subdomain IIIA)

#Binding and thermodynamic parameters#
parameter;
pH;
T;298;304;310;
KSV;2.63*10^5;2.99*10^5;3.42*10^5;
kq;4.70*10^13;5.34*10^13;6.11*10^13;
n;0.968;1.02;1.03;
K;
Ka;1.72*10^5;1.85*10^5;2.03*10^5;
Kb;
ΔH;10.50;10.50;10.50
ΔS;135.4;135.4;135.4;
ΔG;-29.87;-30.67;-31.46;
Kd


#ITC#
parameter;
pH;
T;298;
n;1.2;
K;
Ka;1.86*10^5;
Kb;
ΔH;21.42;
ΔS;172.8;
ΔG;-30.08;
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;1.19*10^-15;
E;0.131;
R0;1.79;
r;2.46;
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)





