Chlorine in PDB 8aev: Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium

All present enzymatic activity of Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium:
3.1.1.7;

The structure of Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium, PDB code: 8aev was solved by F.Nachon, J.Dias, X.Brazzolotto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.64 / 2.89
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	211.833, 211.833, 116.634, 90, 90, 120
R / Rfree (%)	18.4 / 20.7

The structure of Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium also contains other interesting chemical elements:

Magnesium	(Mg)	14 atoms
Zinc	(Zn)	5 atoms

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>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 31;

Binding sites:

The binding sites of Chlorine atom in the Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium (pdb code 8aev). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 31 binding sites of Chlorine where determined in the Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium, PDB code: 8aev:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 31 in the Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl611 b:127.5 occ:1.00 N A:ALA467 3.4 95.3 1.0 CB A:ALA467 3.7 94.6 1.0 CG2 A:THR466 4.1 96.8 1.0 CA A:ALA467 4.2 95.5 1.0 C A:THR466 4.4 95.1 1.0 CA A:THR466 4.4 94.6 1.0 OE1 A:GLU468 4.5 135.6 1.0 CB A:THR466 4.9 93.5 1.0

Chlorine binding site 2 out of 31 in the Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl612 b:126.6 occ:1.00 NH1 A:ARG177 3.2 75.9 1.0 O A:HOH712 4.0 96.1 1.0 CD A:ARG177 4.1 69.3 1.0 CZ A:ARG177 4.2 74.8 1.0 NE A:ARG177 4.6 72.4 1.0 CB A:PRO217 4.7 70.8 1.0 NE2 A:GLN181 4.9 82.4 1.0

Chlorine binding site 3 out of 31 in the Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl613 b:106.7 occ:1.00 N A:GLY58 3.4 104.0 1.0 NH1 A:ARG16 3.5 109.5 1.0 CB A:SER57 4.2 101.8 1.0 CA A:SER57 4.2 95.1 1.0 CA A:GLY58 4.2 100.8 1.0 C A:SER57 4.3 98.0 1.0 CZ A:ARG16 4.7 111.6 1.0 O A:GLY58 4.9 99.0 1.0

Chlorine binding site 4 out of 31 in the Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl614 b:110.8 occ:1.00 N A:ASP372 3.6 89.8 1.0 CG A:ASP372 4.0 100.1 1.0 OD2 A:ASP372 4.0 102.3 1.0 CB A:SER371 4.1 91.3 1.0 CA A:SER371 4.1 88.7 1.0 CB A:ASP372 4.2 93.4 1.0 OD1 A:ASP372 4.4 100.2 1.0 C A:SER371 4.4 87.7 1.0 CA A:ASP372 4.5 91.2 1.0

Chlorine binding site 5 out of 31 in the Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl615 b:95.3 occ:1.00 O A:HOH722 3.2 73.9 1.0 N A:GLU313 3.3 77.5 1.0 CD A:PRO312 3.4 75.6 1.0 CB A:PRO312 3.6 71.2 1.0 CG A:PRO312 3.7 73.6 1.0 CB A:GLU313 3.8 80.3 1.0 N A:PRO312 3.8 79.2 1.0 CA A:ASN233 3.8 65.2 1.0 O A:ASN233 4.0 68.2 1.0 CA A:PRO312 4.1 75.5 1.0 CA A:GLU313 4.1 80.6 1.0 C A:PRO312 4.1 78.5 1.0 CB A:ASN233 4.2 68.8 1.0 C A:ASN233 4.3 64.1 1.0 OG1 A:THR311 4.4 83.9 1.0 O A:PRO232 4.5 64.6 1.0 CB A:THR311 4.5 82.5 1.0 OG1 A:THR238 4.5 68.5 1.0 C A:THR311 4.5 80.8 1.0 OE1 A:GLU313 4.8 105.9 1.0 N A:ASN233 4.9 65.4 1.0 CA A:THR311 5.0 80.2 1.0

Chlorine binding site 6 out of 31 in the Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl616 b:117.9 occ:1.00 NZ A:LYS23 3.0 122.9 1.0 NH1 A:ARG136 3.4 90.1 1.0 NH2 A:ARG136 3.8 91.6 1.0 CZ A:ARG136 4.1 91.3 1.0 CE A:LYS23 4.2 116.6 1.0 CD A:LYS23 4.2 118.4 1.0 CD1 A:LEU22 4.3 94.4 1.0

Chlorine binding site 7 out of 31 in the Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl617 b:90.9 occ:1.00 O A:HOH701 3.1 81.1 1.0 N A:ALA526 3.2 74.9 1.0 O A:HOH772 3.5 59.9 1.0 N A:GLN527 3.6 74.4 1.0 C A:ARG525 3.7 71.3 1.0 CA A:ARG525 3.8 70.2 1.0 CB A:ALA526 3.8 77.5 1.0 CA A:ALA526 3.9 74.8 1.0 C A:ALA526 4.3 72.5 1.0 N A:ARG525 4.3 70.5 1.0 CB A:GLN527 4.3 72.3 1.0 O A:GLY523 4.4 83.2 1.0 CA A:GLN527 4.6 70.9 1.0 O A:ARG525 4.6 70.6 1.0 CG A:GLN527 4.8 78.6 1.0 CD1 B:LEU386 4.8 103.2 1.0 C A:GLY523 4.9 77.4 1.0

Chlorine binding site 8 out of 31 in the Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl618 b:94.8 occ:1.00 O A:HOH794 3.2 93.5 1.0 CG A:ARG424 3.5 89.2 1.0 CD A:ARG424 3.7 100.4 1.0 NE A:ARG424 4.1 106.9 1.0 CB A:ARG424 5.0 80.2 1.0

Chlorine binding site 9 out of 31 in the Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl619 b:100.1 occ:1.00 N A:GLY240 3.3 74.4 1.0 CB A:GLU243 3.6 80.8 1.0 CA A:GLY240 3.9 78.3 1.0 CG A:GLU243 4.2 78.3 1.0 C A:VAL239 4.4 73.6 1.0 O4 A:SO4606 4.4 104.6 1.0 CA A:VAL239 4.5 67.3 1.0 C A:GLY240 4.8 82.5 1.0 O A:GLY240 4.8 82.2 1.0 CB A:VAL239 4.9 68.8 1.0 CA A:GLU243 4.9 80.3 1.0

Chlorine binding site 10 out of 31 in the Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Human Acetylcholinesterase in Complex with N,N,N-Trimethyl-2-Oxo-2-(2- (Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl620 b:84.0 occ:1.00 MG A:MG628 2.9 88.8 1.0 NH2 A:ARG356 3.1 83.6 1.0 NE A:ARG356 3.3 91.8 1.0 CZ A:ARG356 3.7 86.7 1.0 CD2 A:LEU360 4.4 89.9 1.0 CD A:ARG356 4.5 90.3 1.0 CH2 A:TRP385 4.7 91.7 1.0 CD1 A:LEU360 4.8 79.5 1.0 CZ3 A:TRP385 4.9 91.0 1.0

F.Nachon, X.Brazzolotto, J.Dias, C.Courageux, W.Drozdz, X.Y.Cao, A.R.Stefankiewicz, J.M.Lehn. Grid-Type Quaternary Metallosupramolecular Compounds Inhibit Human Cholinesterases Through Dynamic Multivalent Interactions. Chembiochem V. 23 00456 2022.
ISSN: ESSN 1439-7633
PubMed: 36193860
DOI: 10.1002/CBIC.202200456