Bromine in PDB 6zwe: Crystal Structure of Human Acetylcholinesterase in Complex with ((6- ((2E,4E)-5-(Benzo[D][1,3]Dioxol-5-Yl)Penta-2,4-Dienamido)Hexyl) Triphenylphosphonium Bromide)

Enzymatic activity of Crystal Structure of Human Acetylcholinesterase in Complex with ((6- ((2E,4E)-5-(Benzo[D][1,3]Dioxol-5-Yl)Penta-2,4-Dienamido)Hexyl) Triphenylphosphonium Bromide)

All present enzymatic activity of Crystal Structure of Human Acetylcholinesterase in Complex with ((6- ((2E,4E)-5-(Benzo[D][1,3]Dioxol-5-Yl)Penta-2,4-Dienamido)Hexyl) Triphenylphosphonium Bromide):
3.1.1.7;

Protein crystallography data

The structure of Crystal Structure of Human Acetylcholinesterase in Complex with ((6- ((2E,4E)-5-(Benzo[D][1,3]Dioxol-5-Yl)Penta-2,4-Dienamido)Hexyl) Triphenylphosphonium Bromide), PDB code: 6zwe was solved by O.Da Silva, J.Dias, F.Nachon, X.Brazzolotto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 78.09 / 3.00
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 211.35, 211.35, 115.9, 90, 90, 120
R / Rfree (%) 19.8 / 24.2

Other elements in 6zwe:

The structure of Crystal Structure of Human Acetylcholinesterase in Complex with ((6- ((2E,4E)-5-(Benzo[D][1,3]Dioxol-5-Yl)Penta-2,4-Dienamido)Hexyl) Triphenylphosphonium Bromide) also contains other interesting chemical elements:

Chlorine (Cl) 23 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Human Acetylcholinesterase in Complex with ((6- ((2E,4E)-5-(Benzo[D][1,3]Dioxol-5-Yl)Penta-2,4-Dienamido)Hexyl) Triphenylphosphonium Bromide) (pdb code 6zwe). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Human Acetylcholinesterase in Complex with ((6- ((2E,4E)-5-(Benzo[D][1,3]Dioxol-5-Yl)Penta-2,4-Dienamido)Hexyl) Triphenylphosphonium Bromide), PDB code: 6zwe:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 6zwe

Go back to Bromine Binding Sites List in 6zwe
Bromine binding site 1 out of 2 in the Crystal Structure of Human Acetylcholinesterase in Complex with ((6- ((2E,4E)-5-(Benzo[D][1,3]Dioxol-5-Yl)Penta-2,4-Dienamido)Hexyl) Triphenylphosphonium Bromide)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human Acetylcholinesterase in Complex with ((6- ((2E,4E)-5-(Benzo[D][1,3]Dioxol-5-Yl)Penta-2,4-Dienamido)Hexyl) Triphenylphosphonium Bromide) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br613

b:149.4
occ:1.00
 N A:ASP390 3.7 88.2 1.0
CA A:HIS387 3.8 89.2 1.0
N A:GLU389 4.0 96.5 1.0
CB A:HIS387 4.1 94.8 1.0
C A:HIS387 4.1 91.5 1.0
CB A:GLU389 4.1 102.2 1.0
C A:GLU389 4.3 90.8 1.0
CA A:GLU389 4.3 92.0 1.0
CA A:ASP390 4.3 88.1 1.0
ND1 A:HIS387 4.4 110.3 1.0
CB A:ASP390 4.4 85.2 1.0
N A:PRO388 4.5 89.7 1.0
O A:HIS387 4.6 94.6 1.0
CD A:PRO388 4.6 86.2 1.0
CG A:HIS387 4.6 102.3 1.0
CG A:GLU389 4.8 105.9 1.0
O A:LEU386 4.9 103.2 1.0

Bromine binding site 2 out of 2 in 6zwe

Go back to Bromine Binding Sites List in 6zwe
Bromine binding site 2 out of 2 in the Crystal Structure of Human Acetylcholinesterase in Complex with ((6- ((2E,4E)-5-(Benzo[D][1,3]Dioxol-5-Yl)Penta-2,4-Dienamido)Hexyl) Triphenylphosphonium Bromide)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Human Acetylcholinesterase in Complex with ((6- ((2E,4E)-5-(Benzo[D][1,3]Dioxol-5-Yl)Penta-2,4-Dienamido)Hexyl) Triphenylphosphonium Bromide) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br609

b:282.5
occ:1.00
 NH2 B:ARG219 3.6 114.0 1.0
CD1 B:LEU324 4.3 86.3 1.0
O B:HIS223 4.4 86.9 1.0
O B:PHE222 4.5 81.1 1.0
CA B:HIS223 4.5 84.8 1.0
O B:GLY323 4.6 99.7 1.0
CZ B:ARG219 4.7 108.2 1.0
C B:HIS223 4.9 86.3 1.0
NE B:ARG219 4.9 102.5 1.0
CB B:HIS223 5.0 95.0 1.0

Reference:

D.Chavarria, O.Da Silva, S.Benfeito, S.Barreiro, J.Garrido, F.Cagide, P.Soares, F.Remiao, X.Brazzolotto, F.Nachon, P.J.Oliveira, J.Dias, F.Borges. Fine-Tuning the Biological Profile of Multitarget Mitochondriotropic Antioxidants For Neurodegenerative Diseases. Antioxidants (Basel) V. 10 2021.
ISSN: ISSN 2076-3921
PubMed: 33672269
DOI: 10.3390/ANTIOX10020329
Page generated: Sat Jul 10 09:52:44 2021

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