Chlorine in PDB 2j4c: Structure of Human Butyrylcholinesterase in Complex with 10MM HGCL2

All present enzymatic activity of Structure of Human Butyrylcholinesterase in Complex with 10MM HGCL2:
3.1.1.8;

The structure of Structure of Human Butyrylcholinesterase in Complex with 10MM HGCL2, PDB code: 2j4c was solved by J.P.Colletier, M.F.Frasco, F.Carvalho, L.Guilhermino, J.Stojan, D.Fournier, M.Weik, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.39 / 2.75
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	153.760, 153.760, 128.580, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 23.1

The structure of Structure of Human Butyrylcholinesterase in Complex with 10MM HGCL2 also contains other interesting chemical elements:

Mercury

(Hg)

4 atoms

The binding sites of Chlorine atom in the Structure of Human Butyrylcholinesterase in Complex with 10MM HGCL2 (pdb code 2j4c). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of Human Butyrylcholinesterase in Complex with 10MM HGCL2, PDB code: 2j4c:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of Human Butyrylcholinesterase in Complex with 10MM HGCL2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human Butyrylcholinesterase in Complex with 10MM HGCL2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1539 b:78.6 occ:1.00 CG2 A:THR508 2.9 90.1 1.0 O A:HOH2294 3.4 61.1 1.0 N A:THR488 3.7 91.0 1.0 CB A:SER487 3.9 89.0 1.0 O A:HOH2316 4.0 61.1 1.0 CB A:THR508 4.0 90.1 1.0 CA A:SER487 4.0 95.9 1.0 OG1 A:THR488 4.0 69.2 1.0 C A:SER487 4.4 95.9 1.0 CB A:THR488 4.4 69.2 1.0 CA A:THR488 4.6 91.0 1.0 N A:THR508 4.7 89.1 1.0 O A:HOH2321 4.8 61.1 1.0 O A:HOH2292 4.9 61.1 1.0 CA A:THR508 4.9 89.1 1.0 OG1 A:THR508 5.0 90.1 1.0

Chlorine binding site 2 out of 3 in the Structure of Human Butyrylcholinesterase in Complex with 10MM HGCL2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human Butyrylcholinesterase in Complex with 10MM HGCL2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3001 b:83.7 occ:1.00 O A:HOH2237 2.4 61.1 1.0 NE A:ARG347 3.4 72.4 1.0 NH1 A:ARG347 3.6 72.4 1.0 O A:HOH2244 3.8 61.1 1.0 O A:HOH2121 3.8 61.1 1.0 NE2 A:GLN351 3.8 70.0 1.0 CZ A:ARG347 3.9 72.4 1.0 CD A:ARG347 4.3 72.4 1.0 OE1 A:GLN351 4.4 70.0 1.0 CD A:GLN351 4.5 70.0 1.0

Chlorine binding site 3 out of 3 in the Structure of Human Butyrylcholinesterase in Complex with 10MM HGCL2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Human Butyrylcholinesterase in Complex with 10MM HGCL2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3002 b:0.2 occ:1.00 O A:HOH2074 2.9 61.1 1.0 CG2 A:ILE69 4.4 48.7 1.0 ND2 A:ASN83 4.6 61.5 1.0 CB A:ASN83 4.8 61.5 1.0 CD1 A:ILE69 4.9 48.7 1.0 CG A:ASN83 4.9 61.5 1.0 O A:HOH2075 4.9 61.1 1.0

M.F.Frasco, J.Colletier, M.Weik, F.Carvalho, L.Guilhermino, J.Stojan, D.Fournier. Mechanisms of Cholinesterase Inhibition By Inorganic Mercury. Febs J. V. 274 1849 2007.
ISSN: ISSN 1742-464X
PubMed: 17355286
DOI: 10.1111/J.1742-4658.2007.05732.X