Chlorine in PDB 2xqi: X-Ray Structure of Human Butyrylcholinesterase Inhibited By Racemic Cvx

All present enzymatic activity of X-Ray Structure of Human Butyrylcholinesterase Inhibited By Racemic Cvx:
3.1.1.8;

The structure of X-Ray Structure of Human Butyrylcholinesterase Inhibited By Racemic Cvx, PDB code: 2xqi 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)	49.06 / 2.60
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	155.150, 155.150, 128.540, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 24.7

The structure of X-Ray Structure of Human Butyrylcholinesterase Inhibited By Racemic Cvx also contains other interesting chemical elements:

Sodium

(Na)

3 atoms

The binding sites of Chlorine atom in the X-Ray Structure of Human Butyrylcholinesterase Inhibited By Racemic Cvx (pdb code 2xqi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the X-Ray Structure of Human Butyrylcholinesterase Inhibited By Racemic Cvx, PDB code: 2xqi:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the X-Ray Structure of Human Butyrylcholinesterase Inhibited By Racemic Cvx


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 Racemic Cvx within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1550 b:70.4 occ:1.00 OH A:TYR420 2.9 35.4 1.0 O A:HOH2234 3.0 38.6 1.0 O A:HOH2130 3.4 56.0 1.0 NH2 A:ARG515 3.6 52.0 1.0 CE A:LYS323 3.7 52.3 1.0 CG A:LYS323 3.9 42.7 1.0 CZ A:TYR420 4.0 35.2 1.0 CD A:LYS323 4.2 45.1 1.0 O A:HOH2175 4.2 54.0 1.0 NH1 A:ARG515 4.2 48.5 1.0 O A:HOH2235 4.2 36.3 1.0 CE2 A:TYR420 4.2 34.7 1.0 CZ A:ARG515 4.3 51.4 1.0 NZ A:LYS323 4.5 57.1 1.0 O A:HOH2074 4.5 66.3 1.0

Chlorine binding site 2 out of 3 in the X-Ray Structure of Human Butyrylcholinesterase Inhibited By Racemic Cvx


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 Racemic Cvx within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1551 b:74.6 occ:1.00 NH1 A:ARG347 3.3 73.4 1.0 NE A:ARG347 3.5 72.6 1.0 NE2 A:GLN351 3.7 57.1 1.0 CZ A:ARG347 3.9 74.0 1.0 CD A:ARG347 4.7 68.3 1.0 CD A:GLN351 4.8 57.0 1.0 OE1 A:GLN351 4.9 59.6 1.0

Chlorine binding site 3 out of 3 in the X-Ray Structure of Human Butyrylcholinesterase Inhibited By Racemic Cvx


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Structure of Human Butyrylcholinesterase Inhibited By Racemic Cvx within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1552 b:83.0 occ:1.00 O A:HOH2212 3.1 39.8 1.0 OG1 A:THR512 3.3 40.2 1.0 O A:HOH2228 3.7 39.3 1.0 CB A:THR512 3.8 41.0 1.0 CE A:LYS513 3.9 47.2 1.0 CD A:LYS513 3.9 43.6 1.0 CG2 A:THR512 4.5 36.4 1.0 NZ A:LYS513 4.5 55.9 1.0 CG A:LYS513 4.8 42.5 1.0 O A:HOH2229 4.9 24.9 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