Chlorine in PDB 7qyn: Mus Musculus Acetylcholinesterase in Complex with 2-((Hydroxyimino) Methyl)-1-(5-(4-Methyl-3-Nitrobenzamido)Pentyl)Pyridinium

Enzymatic activity of Mus Musculus Acetylcholinesterase in Complex with 2-((Hydroxyimino) Methyl)-1-(5-(4-Methyl-3-Nitrobenzamido)Pentyl)Pyridinium

All present enzymatic activity of Mus Musculus Acetylcholinesterase in Complex with 2-((Hydroxyimino) Methyl)-1-(5-(4-Methyl-3-Nitrobenzamido)Pentyl)Pyridinium:
3.1.1.7;

Protein crystallography data

The structure of Mus Musculus Acetylcholinesterase in Complex with 2-((Hydroxyimino) Methyl)-1-(5-(4-Methyl-3-Nitrobenzamido)Pentyl)Pyridinium, PDB code: 7qyn was solved by N.Forsgren, C.Lindgren, L.Edvinsson, A.Linusson, F.Ekstrom, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.69 / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 78.595, 110.764, 227.91, 90, 90, 90
R / Rfree (%) 16.6 / 20.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Mus Musculus Acetylcholinesterase in Complex with 2-((Hydroxyimino) Methyl)-1-(5-(4-Methyl-3-Nitrobenzamido)Pentyl)Pyridinium (pdb code 7qyn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Mus Musculus Acetylcholinesterase in Complex with 2-((Hydroxyimino) Methyl)-1-(5-(4-Methyl-3-Nitrobenzamido)Pentyl)Pyridinium, PDB code: 7qyn:

Chlorine binding site 1 out of 1 in 7qyn

Go back to Chlorine Binding Sites List in 7qyn
Chlorine binding site 1 out of 1 in the Mus Musculus Acetylcholinesterase in Complex with 2-((Hydroxyimino) Methyl)-1-(5-(4-Methyl-3-Nitrobenzamido)Pentyl)Pyridinium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mus Musculus Acetylcholinesterase in Complex with 2-((Hydroxyimino) Methyl)-1-(5-(4-Methyl-3-Nitrobenzamido)Pentyl)Pyridinium within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl611

b:31.0
occ:1.00
 O B:HOH831 3.5 40.3 1.0
NZ B:LYS53 3.5 38.7 1.0
CE B:LYS53 3.7 39.5 1.0
CB B:TRP56 4.1 44.5 1.0
CD1 B:LEU60 4.5 48.3 1.0
CD2 B:LEU60 4.5 52.1 1.0
O B:HOH818 4.6 62.1 1.0
CG B:TRP56 4.8 45.6 1.0
O B:HOH830 4.9 47.5 1.0

Reference:

C.Lindgren, N.Forsgren, N.Hoster, C.Akfur, E.Artursson, L.Edvinsson, R.Svensson, F.Worek, F.Ekstrom, A.Linusson. Broad-Spectrum Antidote Discovery By Untangling the Reactivation Mechanism of Nerve-Agent-Inhibited Acetylcholinesterase. Chemistry V. 28 00678 2022.
ISSN: ISSN 0947-6539
PubMed: 35420233
DOI: 10.1002/CHEM.202200678
Page generated: Tue Jul 30 03:23:58 2024

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