Chlorine in PDB 8aen: Human Acetylcholinesterase in Complex with Zinc and 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 Zinc and 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 Zinc and N,N,N-Trimethyl-2- Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium, PDB code: 8aen 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)	91.30 / 3.01
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	210.85, 210.85, 114.76, 90, 90, 120
R / Rfree (%)	16.2 / 19.6

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

Zinc	(Zn)	4 atoms
Magnesium	(Mg)	12 atoms

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>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 36;

Binding sites:

The binding sites of Chlorine atom in the Human Acetylcholinesterase in Complex with Zinc and N,N,N-Trimethyl-2- Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium (pdb code 8aen). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 36 binding sites of Chlorine where determined in the Human Acetylcholinesterase in Complex with Zinc and N,N,N-Trimethyl-2- Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium, PDB code: 8aen:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 36 in the Human Acetylcholinesterase in Complex with Zinc and 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 Zinc and 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:109.7 occ:1.00 N A:ALA467 3.6 98.0 1.0 CB A:ALA467 3.7 98.8 1.0 CA A:ALA467 4.3 96.3 1.0 CA A:THR466 4.5 91.5 1.0 C A:THR466 4.5 94.4 1.0 CG2 A:THR466 4.8 94.7 1.0

Chlorine binding site 2 out of 36 in the Human Acetylcholinesterase in Complex with Zinc and 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 Zinc and 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:105.3 occ:1.00 NH1 A:ARG177 3.7 69.2 1.0 NE2 A:GLN181 3.9 87.7 1.0 CD A:ARG177 3.9 70.0 1.0 CZ A:ARG177 4.6 72.1 1.0 NE A:ARG177 4.7 69.1 1.0 CD A:GLN181 4.9 83.0 1.0 OE1 A:GLN181 4.9 79.7 1.0

Chlorine binding site 3 out of 36 in the Human Acetylcholinesterase in Complex with Zinc and 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 Zinc and 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:109.7 occ:1.00 NH1 A:ARG16 3.3 114.5 1.0 N A:GLY58 3.4 101.7 1.0 NH2 A:ARG16 3.9 115.6 1.0 CZ A:ARG16 4.0 111.7 1.0 CA A:GLY58 4.2 100.0 1.0 CA A:SER57 4.3 99.1 1.0 C A:SER57 4.3 100.7 1.0 CB A:SER57 4.5 104.6 1.0

Chlorine binding site 4 out of 36 in the Human Acetylcholinesterase in Complex with Zinc and 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 Zinc and 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:115.8 occ:1.00 N A:ASP372 3.7 111.7 1.0 CB A:SER371 3.9 113.2 1.0 OD1 A:ASP372 4.0 124.6 1.0 CA A:SER371 4.1 108.4 1.0 CG A:ASP372 4.3 126.3 1.0 C A:SER371 4.4 107.6 1.0 CB A:ASP372 4.5 120.3 1.0 CA A:ASP372 4.8 112.3 1.0 OD2 A:ASP372 4.9 132.3 1.0

Chlorine binding site 5 out of 36 in the Human Acetylcholinesterase in Complex with Zinc and 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 Zinc and 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:93.5 occ:1.00 O A:HOH713 3.4 74.2 1.0 N A:GLU313 3.5 81.9 1.0 CB A:GLU313 3.5 87.4 1.0 O A:ASN233 3.7 74.5 1.0 CD A:PRO312 3.8 77.6 1.0 CA A:ASN233 4.0 71.7 1.0 CA A:GLU313 4.1 86.0 1.0 C A:ASN233 4.2 71.2 1.0 CB A:PRO312 4.3 79.0 1.0 CG A:PRO312 4.3 77.7 1.0 CB A:ASN233 4.3 74.3 1.0 N A:PRO312 4.3 80.0 1.0 C A:PRO312 4.5 82.0 1.0 CG A:GLU313 4.5 93.5 1.0 CB A:THR311 4.5 80.2 1.0 OG1 A:THR238 4.6 70.3 1.0 OG1 A:THR311 4.6 83.6 1.0 CA A:PRO312 4.7 80.3 1.0 OE2 A:GLU313 4.9 115.0 1.0 O A:PRO232 4.9 70.2 1.0 C A:THR311 4.9 82.0 1.0

Chlorine binding site 6 out of 36 in the Human Acetylcholinesterase in Complex with Zinc and 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 Zinc and 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:111.8 occ:1.00 ZN A:ZN632 2.9 117.9 1.0 NE2 A:HIS287 3.5 91.3 1.0 O A:HOH777 3.6 90.4 1.0 O A:ASN283 3.8 82.4 1.0 CD2 A:HIS287 4.4 84.7 1.0 CE1 A:HIS287 4.4 95.1 1.0 C A:ASN283 4.7 76.0 1.0 CA A:ASN283 4.7 72.4 1.0 O A:HOH771 4.8 95.2 1.0 CB A:ASN283 4.8 72.5 1.0

Chlorine binding site 7 out of 36 in the Human Acetylcholinesterase in Complex with Zinc and 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 Zinc and 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:109.5 occ:1.00 CG2 A:THR195 3.7 78.9 1.0 NE2 A:HIS223 4.0 83.0 1.0 CB A:THR195 4.2 84.0 1.0 CA A:THR195 4.6 88.1 1.0 CD2 A:HIS223 4.6 82.0 1.0

Chlorine binding site 8 out of 36 in the Human Acetylcholinesterase in Complex with Zinc and 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 Zinc and 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:Cl621 b:102.5 occ:1.00 O A:HOH772 2.8 88.0 1.0 NH1 A:ARG136 3.6 81.6 1.0 NH2 A:ARG136 3.8 85.7 1.0 CZ A:ARG136 4.2 81.8 1.0

Chlorine binding site 9 out of 36 in the Human Acetylcholinesterase in Complex with Zinc and 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 Zinc and 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:Cl622 b:108.0 occ:1.00 ZN A:ZN632 3.4 117.9 1.0 CB A:TRP286 3.7 77.7 1.0 CG A:TRP286 3.8 78.0 1.0 O A:HOH771 4.1 95.2 1.0 CD2 A:TRP286 4.1 77.9 1.0 CZ A:TYR72 4.3 92.6 1.0 CD1 A:TRP286 4.4 78.2 1.0 O A:HOH779 4.4 92.2 1.0 CE1 A:TYR72 4.4 87.1 1.0 CE3 A:TRP286 4.5 77.6 1.0 OH A:TYR72 4.6 96.9 1.0 CE1 A:HIS287 4.6 95.1 1.0 CE2 A:TYR72 4.7 90.3 1.0 CD1 A:TYR72 4.8 81.2 1.0 CE2 A:TRP286 4.9 78.9 1.0 NE1 A:TRP286 5.0 75.2 1.0

Chlorine binding site 10 out of 36 in the Human Acetylcholinesterase in Complex with Zinc and 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 Zinc and 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:Cl623 b:92.1 occ:1.00 O A:HOH712 2.6 81.8 1.0 N A:ALA526 3.2 77.5 1.0 O A:HOH757 3.4 66.4 1.0 N A:GLN527 3.4 72.8 1.0 CB A:ALA526 3.6 78.3 1.0 CA A:ALA526 3.8 76.6 1.0 C A:ARG525 3.9 75.8 1.0 CA A:ARG525 4.1 74.5 1.0 C A:ALA526 4.1 75.3 1.0 CB A:GLN527 4.1 75.8 1.0 CG A:GLN527 4.4 82.2 1.0 CD1 B:LEU386 4.4 93.2 1.0 CA A:GLN527 4.4 72.1 1.0 N A:ARG525 4.6 74.3 1.0 CG B:LEU386 4.7 93.3 1.0 O A:ARG525 4.8 75.0 1.0 O A:GLY523 4.9 82.1 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