Chlorine in PDB 6ep4: Human Butyrylcholinesterase in Complex with Decamethonium

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

The structure of Human Butyrylcholinesterase in Complex with Decamethonium, PDB code: 6ep4 was solved by F.Nachon, X.Brazzolotto, M.Wandhammer, M.Trovaslet-Leroy, T.L.Rosenberry, I.R.Macdonald, S.Darvesh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.39 / 2.30
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	154.860, 154.860, 132.230, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 21.7

The binding sites of Chlorine atom in the Human Butyrylcholinesterase in Complex with Decamethonium (pdb code 6ep4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Human Butyrylcholinesterase in Complex with Decamethonium, PDB code: 6ep4:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Human Butyrylcholinesterase in Complex with Decamethonium


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 Decamethonium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl613 b:78.1 occ:1.00 N A:LYS458 3.5 50.6 1.0 CA A:THR457 3.9 48.2 1.0 CB A:THR457 4.0 43.1 1.0 C A:THR457 4.2 48.4 1.0 CB A:LYS458 4.2 60.2 1.0 CA A:LYS458 4.5 53.4 1.0 CG2 A:THR457 4.5 42.9 1.0

Chlorine binding site 2 out of 3 in the Human Butyrylcholinesterase in Complex with Decamethonium


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 Decamethonium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl614 b:85.3 occ:1.00 OG1 A:THR508 2.7 91.0 1.0 O A:HOH900 3.1 56.6 1.0 N A:THR488 3.6 69.5 1.0 OG1 A:THR488 3.8 66.4 1.0 CA A:SER487 3.9 76.6 1.0 CB A:THR508 4.0 82.8 1.0 C A:SER487 4.2 76.1 1.0 CG2 A:THR508 4.3 79.9 1.0 CB A:SER487 4.3 71.7 1.0 N A:THR508 4.4 81.1 1.0 CB A:THR488 4.5 63.8 1.0 CA A:THR488 4.7 61.9 1.0 O A:GLN486 4.7 91.9 1.0 CA A:THR508 4.8 78.8 1.0 OG A:SER487 4.9 73.3 1.0

Chlorine binding site 3 out of 3 in the Human Butyrylcholinesterase in Complex with Decamethonium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Butyrylcholinesterase in Complex with Decamethonium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl615 b:85.5 occ:1.00 O A:HOH945 3.2 74.4 1.0 OH A:TYR420 3.3 36.3 1.0 O A:HOH781 3.6 79.7 1.0 O A:HOH940 3.8 50.4 1.0 CD A:LYS323 4.2 53.1 1.0 CE A:LYS323 4.2 61.2 1.0 NH2 A:ARG515 4.3 27.7 0.4 CG A:LYS323 4.3 41.8 1.0 NH2 A:ARG515 4.3 42.8 0.6 CZ A:TYR420 4.3 36.6 1.0 CE2 A:TYR420 4.5 36.5 1.0 CZ A:ARG515 4.7 46.7 0.4

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