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

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

The structure of X-Ray Structure of Human Butyrylcholinesterase Inhibited By Pure Enantiomer Vx-(S), PDB code: 2xqk 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)	41.53 / 2.40
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	154.920, 154.920, 127.390, 90.00, 90.00, 90.00
R / Rfree (%)	15.7 / 21.7

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

Sodium	(Na)	1 atom
Calcium	(Ca)	1 atom
Potassium	(K)	1 atom

The binding sites of Chlorine atom in the X-Ray Structure of Human Butyrylcholinesterase Inhibited By Pure Enantiomer Vx-(S) (pdb code 2xqk). 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-(S), PDB code: 2xqk:
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-(S)


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-(S) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1536 b:81.5 occ:1.00 NH1 A:ARG347 3.6 61.9 1.0 NE2 A:GLN351 3.7 44.9 1.0 NE A:ARG347 3.7 61.8 1.0 CZ A:ARG347 4.1 60.4 1.0 O A:HOH2202 4.2 30.7 1.0 CD A:GLN351 4.6 47.7 1.0 OE1 A:GLN351 4.7 47.6 1.0 CD A:ARG347 4.8 57.5 1.0 OE1 A:GLU367 4.9 54.4 0.5

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


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-(S) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1537 b:68.1 occ:1.00 OG1 A:THR512 3.0 33.2 1.0 O A:HOH2289 3.2 24.1 1.0 CB A:THR512 3.8 30.7 1.0 O A:HOH2304 3.8 15.2 1.0 CG2 A:THR512 4.2 27.7 1.0 CE A:LYS513 4.4 45.4 1.0 CD A:LYS513 4.4 38.0 1.0 NZ A:LYS513 4.5 53.1 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