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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 8aev:

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:

Chlorine (Cl) 31 atoms
Magnesium (Mg) 14 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total 5 binding sites of Zinc 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 Zinc binding site number: 1; 2; 3; 4; 5;

Zinc binding site 1 out of 5 in 8aev

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Zinc binding site 1 out of 5 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 Zinc with other atoms in the Zn 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:Zn625

b:94.2
occ:0.65
 CE1 A:HIS381 2.1 80.3 0.5
ND1 A:HIS381 2.3 79.9 0.5
NE2 A:HIS381 2.3 81.5 0.5
NE2 B:HIS381 2.3 81.7 0.4
ND1 A:HIS381 2.3 80.0 0.5
CE1 B:HIS381 2.5 82.1 0.4
CE1 B:HIS381 2.6 82.2 0.6
CD2 A:HIS381 2.7 80.3 0.5
CG A:HIS381 2.8 79.4 0.5
CE1 A:HIS381 3.0 81.4 0.5
CG A:HIS381 3.5 77.9 0.5
ND1 B:HIS381 3.5 81.8 0.6
NE2 B:HIS381 3.5 83.3 0.6
CD2 B:HIS381 3.7 81.9 0.4
ND1 B:HIS381 3.8 81.4 0.4
CB A:HIS381 3.9 79.6 0.5
CA A:HIS381 4.0 81.4 0.5
CA A:HIS381 4.0 86.8 0.5
CB A:HIS381 4.0 79.5 0.5
ZN B:ZN625 4.0 93.4 0.8
N A:HIS381 4.2 79.7 1.0
NE2 A:HIS381 4.2 82.3 0.5
O A:LEU380 4.2 89.1 1.0
C A:LEU380 4.3 88.2 1.0
CD1 B:PHE531 4.3 79.8 1.0
CG B:HIS381 4.4 81.7 0.4
CD2 A:HIS381 4.4 77.7 0.5
CG B:HIS381 4.6 81.2 0.6
CD2 B:HIS381 4.6 80.9 0.6
O A:ALA377 4.7 82.6 1.0
CD2 B:PHE535 4.9 81.3 1.0
CB B:PHE531 5.0 74.6 1.0

Zinc binding site 2 out of 5 in 8aev

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Zinc binding site 2 out of 5 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 Zinc with other atoms in the Zn 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:Zn626

b:101.5
occ:0.77
 NE2 A:HIS284 2.3 90.2 1.0
CE1 A:HIS284 3.3 85.3 1.0
CD2 A:HIS284 3.3 86.2 1.0
O A:LEU254 4.2 85.2 1.0
ND1 A:HIS284 4.4 84.1 1.0
CG A:HIS284 4.4 83.5 1.0
CD1 A:LEU254 4.9 91.9 1.0

Zinc binding site 3 out of 5 in 8aev

Go back to Zinc Binding Sites List in 8aev
Zinc binding site 3 out of 5 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 Zinc with other atoms in the Zn 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
B:Zn625

b:93.4
occ:0.75
 CD2 B:HIS381 2.0 81.9 0.4
NE2 A:HIS381 2.3 81.5 0.5
NE2 B:HIS381 2.3 81.7 0.4
ND1 B:HIS381 2.3 81.8 0.6
CE1 A:HIS381 2.6 81.4 0.5
CG B:HIS381 2.9 81.7 0.4
CE1 A:HIS381 2.9 80.3 0.5
CE1 B:HIS381 3.2 82.2 0.6
CE1 B:HIS381 3.2 82.1 0.4
CG B:HIS381 3.4 81.2 0.6
NE2 A:HIS381 3.4 82.3 0.5
CD2 A:HIS381 3.5 80.3 0.5
ND1 B:HIS381 3.5 81.4 0.4
ND1 A:HIS381 3.5 79.9 0.5
CB B:HIS381 3.8 83.5 0.6
CB B:HIS381 3.9 85.2 0.4
CA B:HIS381 3.9 85.8 0.6
CA B:HIS381 3.9 85.7 0.4
ZN A:ZN625 4.0 94.2 0.7
ND1 A:HIS381 4.1 80.0 0.5
N B:HIS381 4.3 84.1 1.0
NE2 B:HIS381 4.3 83.3 0.6
CD1 A:PHE531 4.4 74.8 1.0
CG A:HIS381 4.4 79.4 0.5
CD2 B:HIS381 4.5 80.9 0.6
CD2 A:HIS381 4.6 77.7 0.5
O B:ALA377 4.6 84.3 1.0
CG A:HIS381 4.7 77.9 0.5
C B:LEU380 4.7 90.9 1.0
O B:LEU380 4.9 91.5 1.0
CB A:PHE531 5.0 71.8 1.0

Zinc binding site 4 out of 5 in 8aev

Go back to Zinc Binding Sites List in 8aev
Zinc binding site 4 out of 5 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 Zinc with other atoms in the Zn 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
B:Zn626

b:123.8
occ:0.72
 NE2 B:HIS322 2.3 93.6 1.0
CE1 B:HIS322 3.3 90.8 1.0
CD2 B:HIS322 3.3 81.7 1.0
ND1 B:HIS322 4.4 86.2 1.0
CG B:HIS322 4.5 81.5 1.0

Zinc binding site 5 out of 5 in 8aev

Go back to Zinc Binding Sites List in 8aev
Zinc binding site 5 out of 5 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 Zinc with other atoms in the Zn 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
B:Zn627

b:136.5
occ:1.00
 O2T B:TIS203 4.0 82.5 1.0
CD2 B:TRP86 4.2 78.6 1.0
O1T B:TIS203 4.3 79.8 1.0
CE3 B:TRP86 4.3 79.2 1.0
CE2 B:TRP86 4.4 79.8 1.0
CG B:TRP86 4.4 85.0 1.0
OH B:TYR337 4.6 103.8 1.0
CA B:GLY121 4.6 72.2 1.0
CZ3 B:TRP86 4.7 79.5 1.0
C1T B:TIS203 4.7 79.8 1.0
CD2 B:HIS447 4.8 76.1 1.0
NE1 B:TRP86 4.8 83.7 1.0
CZ B:TYR337 4.8 98.8 1.0
CZ2 B:TRP86 4.8 82.4 1.0
CD1 B:TRP86 4.8 88.4 1.0
N B:GLY121 4.8 73.7 1.0
CH2 B:TRP86 4.9 83.7 1.0
CB B:TRP86 5.0 87.8 1.0

Reference:

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
Page generated: Wed Oct 30 17:43:45 2024

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