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Magnesium 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
Zinc (Zn) 5 atoms

Magnesium Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 14;

Binding sites:

The binding sites of Magnesium 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 Magnesium atom.
In total 14 binding sites of Magnesium 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 Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Magnesium binding site 1 out of 14 in 8aev

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Magnesium binding site 1 out of 14 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 Magnesium with other atoms in the Mg 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:Mg627

b:97.7
occ:1.00
 NE2 A:HIS253 2.8 104.0 1.0
CE1 A:HIS253 3.5 104.7 1.0
O A:HOH805 3.6 100.6 1.0
O A:HOH804 3.7 95.9 1.0
CD2 A:HIS253 4.0 96.0 1.0
ND1 A:HIS253 4.8 104.6 1.0

Magnesium binding site 2 out of 14 in 8aev

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Magnesium binding site 2 out of 14 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 Magnesium with other atoms in the Mg 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:Mg628

b:88.8
occ:1.00
 CL A:CL620 2.9 84.0 1.0
NE A:ARG356 4.2 91.8 1.0
CZ3 A:TRP385 4.6 91.0 1.0
NH2 A:ARG356 4.8 83.6 1.0
CD A:ARG356 4.9 90.3 1.0
CZ A:ARG356 4.9 86.7 1.0
OE1 A:GLU389 5.0 117.3 1.0

Magnesium binding site 3 out of 14 in 8aev

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Magnesium binding site 3 out of 14 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 Magnesium with other atoms in the Mg 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:Mg629

b:102.9
occ:1.00
 O4 B:SO4603 2.9 106.6 0.8
O3 B:SO4603 2.9 114.7 0.8
NH2 A:ARG534 3.2 121.3 1.0
S B:SO4603 3.5 115.8 0.8
CZ A:ARG534 4.3 117.0 1.0
CZ3 B:TRP385 4.5 88.3 1.0
O2 B:SO4603 4.5 107.7 0.8
O1 B:SO4603 4.6 107.9 0.8
NH1 A:ARG534 4.7 108.6 1.0
NH2 B:ARG356 5.0 101.0 1.0

Magnesium binding site 4 out of 14 in 8aev

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Magnesium binding site 4 out of 14 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 Magnesium with other atoms in the Mg 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:Mg630

b:81.1
occ:1.00
 O4 A:SO4602 3.0 97.0 0.8
O A:HOH786 3.4 71.4 1.0
ND2 A:ASN533 3.4 72.6 1.0
O A:HOH797 3.8 68.6 1.0
CA A:GLN413 4.1 70.0 1.0
CG A:ASN533 4.3 71.1 1.0
S A:SO4602 4.3 115.6 0.8
CB A:ASN533 4.4 71.2 1.0
CB A:GLN413 4.4 69.6 1.0
N A:GLN413 4.5 62.6 1.0
O A:ALA412 4.6 69.3 1.0
O3 A:SO4602 4.7 96.3 0.8
C A:ALA412 4.7 66.3 1.0
CG A:GLN413 4.8 72.4 1.0
O2 A:SO4602 4.8 114.8 0.8

Magnesium binding site 5 out of 14 in 8aev

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Magnesium binding site 5 out of 14 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 Magnesium with other atoms in the Mg 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:Mg631

b:82.9
occ:1.00
 O A:HOH782 2.8 73.7 1.0
OE1 A:GLU185 3.5 108.4 1.0
CD A:GLU185 4.0 107.2 1.0
CD1 A:LEU178 4.1 66.6 1.0
N A:TRP182 4.4 69.7 1.0
CB A:GLN181 4.4 75.2 1.0
OE2 A:GLU185 4.5 109.9 1.0
C A:GLN181 4.5 74.0 1.0
CA A:TRP182 4.5 71.2 1.0
O A:GLN181 4.6 74.5 1.0
CG A:GLU185 4.6 88.4 1.0
CB A:PRO52 4.7 70.4 1.0
O A:LEU178 4.9 67.1 1.0
OE1 A:GLN181 5.0 82.9 1.0

Magnesium binding site 6 out of 14 in 8aev

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Magnesium binding site 6 out of 14 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 Magnesium with other atoms in the Mg 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:Mg632

b:78.7
occ:1.00
 O A:HOH754 2.7 72.6 1.0
OE2 A:GLU452 3.0 74.8 1.0
O A:HOH721 3.1 85.7 1.0
OG1 A:THR436 3.4 78.6 1.0
OE1 A:GLU452 3.6 71.2 1.0
CD A:GLU452 3.7 74.8 1.0
CA A:LEU437 4.0 75.4 1.0
N A:LEU437 4.2 74.3 1.0
C A:THR436 4.2 77.4 1.0
O A:THR436 4.2 80.1 1.0
OH A:TYR465 4.4 79.8 1.0
CB A:THR436 4.4 79.6 1.0
CD1 A:LEU437 4.4 73.5 1.0
CE2 A:TYR449 4.6 67.4 1.0
CD2 A:TYR449 4.6 66.1 1.0
CB A:ALA434 4.6 76.3 1.0
CB A:LEU437 4.9 74.4 1.0
CA A:THR436 4.9 73.9 1.0
N A:SER438 4.9 81.0 1.0
OE2 A:GLU81 4.9 102.5 1.0

Magnesium binding site 7 out of 14 in 8aev

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Magnesium binding site 7 out of 14 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 Magnesium with other atoms in the Mg 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:Mg633

b:95.5
occ:1.00
 O1 A:SO4606 3.5 121.9 1.0
O4 A:SO4606 3.7 104.6 1.0
O2 A:SO4606 3.9 140.3 1.0
S A:SO4606 4.0 136.8 1.0
O A:HOH788 4.1 70.9 1.0
CA A:GLY242 4.3 88.4 1.0
C A:GLY242 4.7 83.7 1.0
N A:GLU243 4.8 84.3 1.0

Magnesium binding site 8 out of 14 in 8aev

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Magnesium binding site 8 out of 14 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 Magnesium with other atoms in the Mg 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:Mg634

b:76.2
occ:1.00
 OD2 A:ASP488 2.4 88.5 1.0
CG A:ASP488 3.1 85.7 1.0
OD1 A:ASP488 3.1 84.3 1.0
ND2 A:ASN490 3.4 85.6 1.0
OE1 A:GLN499 3.7 111.0 1.0
CB A:ASN490 4.0 94.5 1.0
CG A:ASN490 4.0 91.2 1.0
CB A:ASP488 4.5 84.8 1.0
CD A:GLN499 4.6 113.2 1.0
OH A:TYR426 4.7 88.3 1.0
NE2 A:GLN499 4.8 117.9 1.0
OD1 A:ASN490 4.9 90.7 1.0

Magnesium binding site 9 out of 14 in 8aev

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Magnesium binding site 9 out of 14 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 Magnesium with other atoms in the Mg 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
B:Mg628

b:81.2
occ:1.00
 N B:ALA528 3.3 73.5 1.0
N B:GLN527 3.4 77.2 1.0
CB B:GLN527 3.5 70.4 1.0
C B:ARG525 3.6 76.8 1.0
CL B:CL608 3.7 95.4 1.0
CA B:ARG525 3.7 76.7 1.0
CA B:GLN527 3.8 75.3 1.0
N B:ALA526 3.8 76.7 1.0
CB B:ALA528 4.0 66.8 1.0
C B:GLN527 4.0 73.8 1.0
O B:ARG525 4.1 76.2 1.0
CA B:ALA528 4.2 70.5 1.0
C B:ALA526 4.3 77.4 1.0
CB B:ARG525 4.3 76.8 1.0
CG B:GLN527 4.6 75.0 1.0
CA B:ALA526 4.7 77.2 1.0
N B:ARG525 4.9 77.1 1.0

Magnesium binding site 10 out of 14 in 8aev

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Magnesium binding site 10 out of 14 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 Magnesium with other atoms in the Mg 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
B:Mg629

b:74.4
occ:1.00
 CL B:CL623 3.1 81.6 1.0
CL B:CL616 3.3 108.5 1.0
O B:HOH743 3.3 60.8 1.0
CA B:GLY240 3.4 63.3 1.0
N B:GLU243 3.4 72.5 1.0
C B:GLY240 3.6 67.9 1.0
N B:GLY242 3.6 74.7 1.0
CA B:GLY242 3.9 76.8 1.0
O B:GLY240 3.9 74.5 1.0
N B:MET241 4.1 65.7 1.0
C B:GLY242 4.1 75.4 1.0
N B:GLY240 4.1 59.4 1.0
CB B:GLU243 4.2 70.9 1.0
CA B:GLU243 4.4 75.1 1.0
C B:MET241 4.6 72.9 1.0
CA B:MET241 5.0 70.3 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: Thu Oct 3 18:06:03 2024

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