Title:Potential charge transfer probe induced conformational changes of model plasma protein human serum albumin: Spectroscopic;molecular docking;and molecular dynamics simulation study
DOI:10.1002/bip.22057
ligand name:DMAPPDN
ligand smiles:CN(C)C1=CC=C(\C=C\C=C\C#N)C=C1
key residue(hbond):Glu196 d
key residue(hydrophobic):Leu238;Leu260;Ile290;Ala291;Tyr150;Arg222;Arg257 d
PDB ID:
Binding Area:subdomian IIA

#Binding and thermodynamic parameters#
parameter;
pH;
T;298;
KSV;
kq;
n;
K;
Ka;
Kb;0.745*10^4;
ΔH;
ΔS;
ΔG;-21.966;
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;295nm;
pH;
T;
J;3.531*10^-14;
E;0.568;
R0;2.83;
r;2.70;
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)





