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Zinc in PDB 8am1: Human Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium

Enzymatic activity of Human Butyrylcholinesterase 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 Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium:
3.1.1.8;

Protein crystallography data

The structure of Human Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium, PDB code: 8am1 was solved by F.Nachon, X.Brazzolotto, J.Dias, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 109.54 / 2.53
Space group I 4 2 2
Cell size a, b, c (Å), α, β, γ (°) 154.91, 154.91, 134.97, 90, 90, 90
R / Rfree (%) 18.8 / 22.4

Other elements in 8am1:

The structure of Human Butyrylcholinesterase 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) 7 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Human Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium (pdb code 8am1). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Human Butyrylcholinesterase in Complex with Zinc and N,N,N-Trimethyl- 2-Oxo-2-(2-(Pyridin-2-Ylmethylene)Hydrazineyl)Ethan-1-Aminium, PDB code: 8am1:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 8am1

Go back to Zinc Binding Sites List in 8am1
Zinc binding site 1 out of 2 in the Human Butyrylcholinesterase 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 Zinc with other atoms in the Zn binding site number 1 of Human Butyrylcholinesterase 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:Zn619

b:105.3
occ:0.96
 OH A:TYR420 3.2 61.9 1.0
CZ A:TYR420 4.2 60.7 1.0
O A:HOH781 4.2 72.8 1.0
NH2 A:ARG515 4.2 59.2 1.0
CE2 A:TYR420 4.2 51.9 1.0
CD A:LYS323 4.3 63.7 1.0
CG A:LYS323 4.3 53.6 1.0
NH1 A:ARG515 4.4 79.4 1.0
NZ A:LYS323 4.4 70.3 1.0
O4 A:SO4617 4.5 103.2 1.0
CE A:LYS323 4.6 63.8 1.0
CZ A:ARG515 4.7 68.9 1.0

Zinc binding site 2 out of 2 in 8am1

Go back to Zinc Binding Sites List in 8am1
Zinc binding site 2 out of 2 in the Human Butyrylcholinesterase 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 Zinc with other atoms in the Zn binding site number 2 of Human Butyrylcholinesterase 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:Zn620

b:57.7
occ:0.56
 O07 A:LWL622 2.0 66.4 0.5
N09 A:LWL621 2.0 75.9 1.0
O07 A:LWL622 2.0 66.2 0.5
N16 A:LWL621 2.3 68.3 1.0
O07 A:LWL621 2.3 75.2 1.0
N09 A:LWL622 2.5 64.1 0.5
N09 A:LWL622 2.5 64.0 0.5
C10 A:LWL621 2.7 73.7 1.0
C06 A:LWL622 2.7 66.0 0.5
C06 A:LWL622 2.7 66.3 0.5
N16 A:LWL622 2.8 62.8 0.5
C10 A:LWL622 2.8 67.2 0.5
C06 A:LWL621 2.9 71.6 1.0
C11 A:LWL621 2.9 66.6 1.0
N08 A:LWL621 2.9 75.6 1.0
N08 A:LWL622 3.1 65.6 0.5
N08 A:LWL622 3.2 65.6 0.5
C11 A:LWL622 3.2 63.4 0.5
C10 A:LWL622 3.4 66.8 0.5
C15 A:LWL621 3.5 65.7 1.0
C15 A:LWL622 3.9 68.2 0.5
O A:HOH701 4.1 54.5 1.0
C05 A:LWL622 4.2 64.1 1.0
C12 A:LWL621 4.3 63.4 1.0
C A:GLY116 4.3 59.6 1.0
N A:GLY117 4.3 57.8 1.0
C05 A:LWL621 4.4 72.1 1.0
CA A:GLY116 4.5 53.1 1.0
CE2 A:PHE329 4.5 58.5 1.0
O A:HOH746 4.5 70.6 1.0
C12 A:LWL622 4.6 60.2 0.5
C11 A:LWL622 4.6 63.4 0.5
C01 A:LWL622 4.6 58.1 1.0
C14 A:LWL621 4.7 60.9 1.0
CA A:GLY117 4.7 55.7 1.0
O A:GLY116 4.8 58.0 1.0
O A:HOH766 4.8 62.0 1.0
CZ A:PHE329 5.0 60.1 1.0
C13 A:LWL621 5.0 60.5 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 17:54:10 2024

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