Chlorine in PDB 2xqj: X-Ray Structure of Human Butyrylcholinesterase Inhibited By Pure Enantiomer Vx-(R)

All present enzymatic activity of X-Ray Structure of Human Butyrylcholinesterase Inhibited By Pure Enantiomer Vx-(R):
3.1.1.8;

The structure of X-Ray Structure of Human Butyrylcholinesterase Inhibited By Pure Enantiomer Vx-(R), PDB code: 2xqj was solved by M.Wandhammer, E.Carletti, E.Gillon, P.Masson, M.Goeldner, D.Noort, F.Nachon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.27 / 2.40
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	155.820, 155.820, 128.280, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 22.3

The structure of X-Ray Structure of Human Butyrylcholinesterase Inhibited By Pure Enantiomer Vx-(R) also contains other interesting chemical elements:

Sodium	(Na)	2 atoms
Calcium	(Ca)	2 atoms
Potassium	(K)	1 atom
Magnesium	(Mg)	1 atom

The binding sites of Chlorine atom in the X-Ray Structure of Human Butyrylcholinesterase Inhibited By Pure Enantiomer Vx-(R) (pdb code 2xqj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the X-Ray Structure of Human Butyrylcholinesterase Inhibited By Pure Enantiomer Vx-(R), PDB code: 2xqj:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the X-Ray Structure of Human Butyrylcholinesterase Inhibited By Pure Enantiomer Vx-(R)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of Human Butyrylcholinesterase Inhibited By Pure Enantiomer Vx-(R) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1536 b:75.4 occ:1.00 NH1 A:ARG347 3.8 57.2 1.0 NE A:ARG347 3.8 57.7 1.0 NE2 A:GLN351 3.8 45.7 1.0 CZ A:ARG347 4.3 57.6 1.0 CD A:GLN351 4.8 47.8 1.0 OE1 A:GLN351 4.8 50.1 1.0 CD A:ARG347 4.9 55.3 1.0

Chlorine binding site 2 out of 2 in the X-Ray Structure of Human Butyrylcholinesterase Inhibited By Pure Enantiomer Vx-(R)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of Human Butyrylcholinesterase Inhibited By Pure Enantiomer Vx-(R) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1537 b:63.1 occ:1.00 O A:HOH2305 3.0 13.9 1.0 OG1 A:THR512 3.3 29.9 1.0 O A:HOH2322 3.8 20.6 1.0 CB A:THR512 3.8 27.5 1.0 CD A:LYS513 4.1 32.3 1.0 CG2 A:THR512 4.4 25.0 1.0 CE A:LYS513 4.4 40.0 1.0 NZ A:LYS513 4.6 43.6 1.0 O A:HOH2324 4.8 10.3 1.0 CG A:LYS513 5.0 30.3 1.0 O A:HOH2307 5.0 23.5 1.0

M.Wandhammer, E.Carletti, M.Van Der Schans, E.Gillon, Y.Nicolet, P.Masson, M.Goeldner, D.Noort, F.Nachon. Structural Study of the Complex Stereoselectivity of Human Butyrylcholinesterase For the Neurotoxic V-Agents. J.Biol.Chem. V. 286 16783 2011.
ISSN: ISSN 0021-9258
PubMed: 21454498
DOI: 10.1074/JBC.M110.209569