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Magnesium 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

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

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;

Protein crystallography data

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

Other elements in 8aen:

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:

Chlorine (Cl) 36 atoms
Zinc (Zn) 4 atoms

Magnesium Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Magnesium 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 Magnesium atom.
In total 12 binding sites of Magnesium 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 Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Magnesium binding site 1 out of 12 in 8aen

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Magnesium binding site 1 out of 12 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 Magnesium with other atoms in the Mg 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:Mg633

b:105.9
occ:1.00
 CD2 A:HIS387 2.8 102.7 1.0
O4 A:SO4613 3.0 113.6 1.0
CG A:HIS387 3.6 100.9 1.0
NE2 A:HIS387 3.7 103.6 1.0
CL A:CL627 3.7 127.4 1.0
NH2 A:ARG393 3.8 102.9 1.0
OD2 A:ASP390 3.9 103.4 1.0
CB A:HIS387 4.0 97.1 1.0
O1 A:SO4613 4.0 113.4 1.0
S A:SO4613 4.1 123.5 1.0
CG A:ASP390 4.4 97.1 1.0
CB A:ASP390 4.5 94.1 1.0
NE A:ARG393 4.6 93.6 1.0
ND1 A:HIS387 4.6 102.2 1.0
CZ A:ARG393 4.7 99.9 1.0
CE1 A:HIS387 4.7 105.2 1.0
O3 A:SO4613 4.8 117.9 1.0
CA A:HIS387 5.0 95.1 1.0

Magnesium binding site 2 out of 12 in 8aen

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Magnesium binding site 2 out of 12 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 Magnesium with other atoms in the Mg 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:Mg634

b:108.5
occ:1.00
 NE2 A:HIS387 3.2 103.6 1.0
CE1 A:HIS387 3.4 105.2 1.0
NH1 B:ARG522 3.5 102.4 1.0
CL A:CL627 4.2 127.4 1.0
CD2 A:HIS387 4.5 102.7 1.0
CD B:ARG522 4.6 89.7 1.0
CZ B:ARG522 4.7 96.3 1.0
ND1 A:HIS387 4.7 102.2 1.0

Magnesium binding site 3 out of 12 in 8aen

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Magnesium binding site 3 out of 12 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 Magnesium with other atoms in the Mg 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:Mg635

b:108.5
occ:1.00
 O A:HOH747 2.3 97.6 1.0
O A:HOH761 2.5 101.2 1.0
NE2 A:HIS253 3.0 98.0 1.0
CE1 A:HIS253 3.9 98.9 1.0
CD2 A:HIS253 4.1 93.6 1.0

Magnesium binding site 4 out of 12 in 8aen

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Magnesium binding site 4 out of 12 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 Magnesium with other atoms in the Mg 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:Mg636

b:98.3
occ:1.00
 O A:HOH706 3.2 83.1 1.0
O A:HOH779 3.3 92.2 1.0
O A:HOH744 4.0 91.0 1.0
CE1 A:TYR124 4.0 67.6 1.0
CE1 A:TYR341 4.1 106.0 1.0
CB A:ASP74 4.2 93.8 1.0
CD1 A:TYR341 4.2 106.7 1.0
CG A:ASP74 4.4 102.1 1.0
OH A:TYR124 4.4 74.7 1.0
OD1 A:ASP74 4.4 105.8 1.0
CD2 A:TYR72 4.6 84.0 1.0
CZ A:TYR124 4.6 71.8 1.0
CE2 A:TYR72 4.6 90.3 1.0
CD1 A:TYR124 4.8 66.0 1.0
CZ2 A:TRP286 4.8 75.2 1.0
CA A:ASP74 4.9 91.7 1.0
OD2 A:ASP74 4.9 100.2 1.0
CZ A:TYR341 5.0 104.5 1.0
CH2 A:TRP286 5.0 76.4 1.0

Magnesium binding site 5 out of 12 in 8aen

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Magnesium binding site 5 out of 12 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 Magnesium with other atoms in the Mg 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:Mg637

b:64.5
occ:1.00
 O A:HOH770 2.1 85.7 1.0
NE2 A:HIS284 2.2 80.3 1.0
O A:HOH764 2.6 78.0 1.0
CE1 A:HIS284 3.0 76.6 1.0
CD2 A:HIS284 3.3 82.2 1.0
O A:LEU254 4.2 81.2 1.0
ND1 A:HIS284 4.2 74.3 1.0
CG A:HIS284 4.4 76.6 1.0

Magnesium binding site 6 out of 12 in 8aen

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Magnesium binding site 6 out of 12 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 Magnesium with other atoms in the Mg 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
B:Mg632

b:78.9
occ:1.00
 N B:ALA528 3.2 78.6 1.0
CA B:ARG525 3.3 72.7 1.0
N B:GLN527 3.5 79.4 1.0
CB B:GLN527 3.5 75.0 1.0
C B:ARG525 3.5 78.1 1.0
CL B:CL613 3.6 93.3 1.0
CB B:ALA528 3.8 72.7 1.0
CB B:ARG525 3.8 68.8 1.0
CA B:GLN527 3.8 77.2 1.0
N B:ALA526 3.9 74.9 1.0
O B:ARG525 4.0 77.4 1.0
C B:GLN527 4.0 76.8 1.0
CA B:ALA528 4.1 76.2 1.0
C B:ALA526 4.4 78.1 1.0
CG B:ARG525 4.5 72.9 1.0
CG B:GLN527 4.5 82.2 1.0
N B:ARG525 4.6 70.5 1.0
CA B:ALA526 4.8 75.1 1.0

Magnesium binding site 7 out of 12 in 8aen

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Magnesium binding site 7 out of 12 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 Magnesium with other atoms in the Mg 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
B:Mg633

b:105.7
occ:1.00
 CL B:CL630 3.2 120.7 1.0
O B:HOH717 3.4 83.2 1.0
NE2 B:GLN66 3.6 85.6 1.0
OE1 B:GLN66 3.7 86.0 1.0
CD B:GLN66 4.1 84.3 1.0
OH B:TYR98 4.4 82.6 1.0
OD2 B:ASP95 4.5 85.5 1.0

Magnesium binding site 8 out of 12 in 8aen

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Magnesium binding site 8 out of 12 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 Magnesium with other atoms in the Mg 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
B:Mg634

b:89.4
occ:1.00
 CL B:CL631 2.9 111.0 1.0
CA B:GLY240 3.4 67.9 1.0
CL B:CL627 3.5 109.9 1.0
N B:GLU243 3.5 77.9 1.0
N B:GLY242 3.5 82.9 1.0
C B:GLY240 3.7 73.7 1.0
O B:HOH741 3.8 66.1 1.0
CA B:GLY242 3.9 81.8 1.0
N B:MET241 4.0 71.2 1.0
C B:GLY242 4.2 81.2 1.0
N B:GLY240 4.2 61.8 1.0
O B:GLY240 4.3 80.6 1.0
CB B:GLU243 4.4 76.9 1.0
NH2 B:ARG246 4.4 92.7 1.0
CA B:GLU243 4.5 79.1 1.0
C B:MET241 4.6 81.2 1.0
CA B:MET241 4.9 75.2 1.0

Magnesium binding site 9 out of 12 in 8aen

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Magnesium binding site 9 out of 12 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 Magnesium with other atoms in the Mg 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
B:Mg635

b:107.2
occ:1.00
 CD B:ARG245 3.2 98.8 1.0
O B:PRO162 3.5 94.4 1.0
CB B:PRO162 3.6 92.7 1.0
CG B:ARG245 3.8 94.2 1.0
C B:PRO162 4.2 96.9 1.0
CG B:PRO162 4.3 88.4 1.0
O B:MET241 4.3 80.4 1.0
CA B:PRO162 4.4 94.2 1.0
NE B:ARG245 4.4 90.0 1.0
CB B:MET241 4.4 82.6 1.0
CD B:PRO162 4.5 92.2 1.0
NH1 B:ARG245 4.6 98.3 1.0
N B:PRO162 4.6 93.4 1.0
C B:MET241 4.7 81.2 1.0
CE B:MET241 4.8 98.2 1.0
CZ B:ARG245 4.9 101.6 1.0

Magnesium binding site 10 out of 12 in 8aen

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Magnesium binding site 10 out of 12 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 Magnesium with other atoms in the Mg 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
B:Mg636

b:93.6
occ:1.00
 NE2 B:HIS284 2.4 96.0 1.0
CE1 B:HIS284 3.3 96.8 1.0
CD2 B:HIS284 3.4 93.1 1.0
ND1 B:HIS284 4.5 89.4 1.0
CG B:HIS284 4.5 91.7 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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