Chlorine in PDB 4axb: Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with 2-Pam

All present enzymatic activity of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with 2-Pam:
3.1.1.8;

The structure of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with 2-Pam, PDB code: 4axb was solved by M.Wandhammer, M.De Koning, D.Noort, M.Goeldner, F.Nachon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	110.27 / 2.40
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	155.950, 155.950, 127.900, 90.00, 90.00, 90.00
R / Rfree (%)	16.808 / 22.117

The structure of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with 2-Pam also contains other interesting chemical elements:

Potassium

(K)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with 2-Pam (pdb code 4axb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with 2-Pam, PDB code: 4axb:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with 2-Pam


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with 2-Pam within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1534 b:52.3 occ:1.00 ND2 A:ASN414 3.5 19.8 0.5 NE2 A:GLN316 3.8 31.7 1.0 N A:ASN415 3.8 27.9 1.0 CG A:ASN415 4.2 31.9 1.0 CA A:ASN414 4.3 28.4 0.5 CB A:ASN415 4.3 29.3 1.0 O A:HOH2264 4.3 50.8 1.0 CA A:ASN414 4.4 29.0 0.5 CG A:ASN414 4.5 24.6 0.5 O A:GLY413 4.5 35.2 1.0 OD1 A:ASN415 4.5 31.5 1.0 ND2 A:ASN415 4.6 27.3 1.0 C A:ASN414 4.6 28.4 1.0 CG A:GLN316 4.6 28.1 1.0 CB A:ASN414 4.6 27.5 0.5 CD A:GLN316 4.7 28.0 1.0 CA A:ASN415 4.7 27.8 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with 2-Pam


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with 2-Pam within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1536 b:80.1 occ:1.00 O A:HOH2230 2.2 44.2 1.0 O A:HOH2229 2.9 57.2 1.0 NE A:ARG347 3.3 51.5 1.0 NH2 A:ARG347 3.8 54.3 1.0 CZ A:ARG347 4.0 54.3 1.0 NE2 A:GLN351 4.2 44.0 1.0 CD A:ARG347 4.3 49.1 1.0 O A:HOH2237 4.5 63.9 1.0 OE1 A:GLN351 4.9 48.6 1.0 CD A:GLN351 5.0 44.2 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with 2-Pam


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Soman-Aged Human Butyrylcholinesterase in Complex with 2-Pam within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1537 b:73.3 occ:1.00 O A:HOH2318 3.2 38.3 1.0 OG1 A:THR512 3.3 27.2 1.0 CB A:THR512 4.0 27.4 1.0 CG2 A:THR512 4.4 26.6 1.0 CD A:LYS513 4.7 34.9 1.0 NZ A:LYS513 4.7 45.9 1.0

M.Wandhammer, M.De Koning, M.Van Grol, M.Loiodice, L.Saurel, D.Noort, M.Goeldner, F.Nachon. A Step Toward the Reactivation of Aged Cholinesterases - Crystal Structure of Ligands Binding to Aged Human Butyrylcholinesterase Chem.Biol.Interact V. 203 19 2013.
ISSN: ISSN 0009-2797
PubMed: 22922115
DOI: 10.1016/J.CBI.2012.08.005