Title:Structure and binding thermodynamics of viologen-phosphorous dendrimers to human serum albumin: A combined computational/experimental investigation
DOI:10.1016/j.fluid.2016.02.014
ligand name:6
ligand smiles:CCOP(=O)(CC[N+]1=CC=C(C=C1)C1=CC=[N+](CC2=CC(C[N+]3=CC=C(C=C3)C3=CC=[N+](CC4=CC=C(C=NN(C)P5(=NP(=NP(=N5)(N(C)N=CC5=CC=C(C[N+]6=CC=C(C=C6)C6=CC=[N+](CC7=CC(C[N+]8=CC=C(C=C8)C8=CC=[N+](CCP(=O)(OCC)OCC)C=C8)=CC(C[N+]8=CC=C(C=C8)C8=CC=[N+](CCP(=O)(OCC)OCC)C=C8)=C7)C=C6)C=C5)N(C)N=CC5=CC=C(C[N+]6=CC=C(C=C6)C6=CC=[N+](CC7=CC(C[N+]8=CC=C(C=C8)C8=CC=[N+](CCP(=O)(OCC)OCC)C=C8)=CC(C[N+]8=CC=C(C=C8)C8=CC=[N+](CCP(=O)(OCC)OCC)C=C8)=C7)C=C6)C=C5)(N(C)N=CC5=CC=C(C[N+]6=CC=C(C=C6)C6=CC=[N+](CC7=CC(C[N+]8=CC=C(C=C8)C8=CC=[N+](CCP(=O)(OCC)OCC)C=C8)=CC(C[N+]8=CC=C(C=C8)C8=CC=[N+](CCP(=O)(OCC)OCC)C=C8)=C7)C=C6)C=C5)N(C)N=CC5=CC=C(C[N+]6=CC=C(C=C6)C6=CC=[N+](CC7=CC(C[N+]8=CC=C(C=C8)C8=CC=[N+](CCP(=O)(OCC)OCC)C=C8)=CC(C[N+]8=CC=C(C=C8)C8=CC=[N+](CCP(=O)(OCC)OCC)C=C8)=C7)C=C6)C=C5)N(C)N=CC5=CC=C(C[N+]6=CC=C(C=C6)C6=CC=[N+](CC7=CC(C[N+]8=CC=C(C=C8)C8=CC=[N+](CCP(=O)(OCC)OCC)C=C8)=CC(C[N+]8=CC=C(C=C8)C8=CC=[N+](CCP(=O)(OCC)OCC)C=C8)=C7)C=C6)C=C5)C=C4)C=C3)=CC(C[N+]3=CC=C(C=C3)C3=CC=[N+](CCP(=O)(OCC)OCC)C=C3)=C2)C=C1)OCC
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:

#Binding and thermodynamic parameters#
parameter;
pH;
T;298;303;310;
KSV;2.4584*10^5;2.0048*10^5;1.3776*10^5;
kq;4.39*10^13;3.58*10^13;2.46*10^13;
n;1.289;1.323;1.304;
K;
Ka;
Kb;2.45*10^8;1.32*10^8;0.836*10^8;
ΔH;-68.8268;-68.8268;-68.8268;
ΔS;70.2013;74.1521;76.1218;
ΔG;-47.9068;-46.3587;-45.2290;
Kd;


#ITC#
parameter;
pH;
T;298;
n;1.071;
K;
Ka;
Kb;5.27*10^8;
ΔH;-71.2954;
ΔS;72.1670;
ΔG;-49.7896;
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)





