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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 2xqk:

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

Chlorine Binding Sites:

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 2xqk

Go back to Chlorine Binding Sites List in 2xqk
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 2xqk

Go back to Chlorine Binding Sites List in 2xqk
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

Reference:

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
Page generated: Fri Jul 11 02:07:03 2025

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