Chlorine in PDB 6esy: Human Butyrylcholinesterase in Complex with Thioflavine T

All present enzymatic activity of Human Butyrylcholinesterase in Complex with Thioflavine T:
3.1.1.8;

The structure of Human Butyrylcholinesterase in Complex with Thioflavine T, PDB code: 6esy was solved by F.Nachon, X.Brazzolotto, M.Wandhammer, M.Trovaslet-Leroy, I.R.Macdonald, S.Darvesh, T.L.Rosenberry, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.35 / 2.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.270, 79.250, 228.920, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 26.2

The binding sites of Chlorine atom in the Human Butyrylcholinesterase in Complex with Thioflavine T (pdb code 6esy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Butyrylcholinesterase in Complex with Thioflavine T, PDB code: 6esy:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Butyrylcholinesterase in Complex with Thioflavine T


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Butyrylcholinesterase in Complex with Thioflavine T within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl614 b:0.3 occ:1.00 NZ A:LYS476 3.2 73.9 1.0 CE A:LYS476 3.9 74.5 1.0 OH A:TYR477 4.0 76.2 1.0 CD A:LYS476 4.2 68.9 1.0

Chlorine binding site 2 out of 2 in the Human Butyrylcholinesterase in Complex with Thioflavine T


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Butyrylcholinesterase in Complex with Thioflavine T within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl613 b:0.9 occ:1.00 O B:TRP433 3.4 86.3 1.0 NH2 B:ARG386 3.8 85.3 1.0 C B:TRP433 4.2 76.1 1.0 OE2 B:GLU387 4.3 0.7 1.0 CA B:TRP433 4.5 73.8 1.0 O B:GLU432 4.6 71.4 1.0 CA B:GLY435 4.6 70.2 1.0 N B:GLY435 4.7 75.5 1.0 CG B:GLU387 4.8 85.9 1.0 OD1 B:ASP324 4.9 89.4 1.0 OD2 B:ASP324 4.9 88.8 1.0 CD B:GLU387 4.9 96.7 1.0 CZ B:ARG386 4.9 78.6 1.0

T.L.Rosenberry, X.Brazzolotto, I.R.Macdonald, M.Wandhammer, M.Trovaslet-Leroy, S.Darvesh, F.Nachon. Comparison of the Binding of Reversible Inhibitors to Human Butyrylcholinesterase and Acetylcholinesterase: A Crystallographic, Kinetic and Calorimetric Study. Molecules V. 22 2017.
ISSN: ESSN 1420-3049
PubMed: 29186056
DOI: 10.3390/MOLECULES22122098