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

Enzymatic activity of Human Butyrylcholinesterase 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 Human Butyrylcholinesterase in Complex with ((6-((2E,4E)-5- (Benzo[D][1,3]Dioxol-5-Yl)Penta-2,4-Dienamido)Hexyl) Triphenylphosphonium Bromide):
3.1.1.8;

Protein crystallography data

The structure of Human Butyrylcholinesterase in Complex with ((6-((2E,4E)-5- (Benzo[D][1,3]Dioxol-5-Yl)Penta-2,4-Dienamido)Hexyl) Triphenylphosphonium Bromide), PDB code: 6zwi was solved by O.Da Silva, 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) 48.79 / 1.85
Space group I 4 2 2
Cell size a, b, c (Å), α, β, γ (°) 154.3, 154.3, 127.7, 90, 90, 90
R / Rfree (%) 18.8 / 22.4

Other elements in 6zwi:

The structure of Human Butyrylcholinesterase 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) 4 atoms

Bromine Binding Sites:

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

Bromine binding site 1 out of 3 in 6zwi

Go back to Bromine Binding Sites List in 6zwi
Bromine binding site 1 out of 3 in the Human Butyrylcholinesterase 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 Human Butyrylcholinesterase 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:Br614

b:137.1
occ:0.50
 CZ A:PHE525 3.4 64.0 1.0
CE1 A:PHE525 3.6 63.5 1.0
CE2 A:PHE525 3.6 62.0 1.0
CD2 A:PHE525 4.0 70.0 1.0
CD1 A:PHE525 4.0 61.1 1.0
CG A:PHE525 4.1 62.1 1.0
CE1 A:HIS372 4.2 49.6 0.6
CZ A:PHE364 4.7 50.2 1.0
CB A:SER368 4.8 51.9 1.0

Bromine binding site 2 out of 3 in 6zwi

Go back to Bromine Binding Sites List in 6zwi
Bromine binding site 2 out of 3 in the Human Butyrylcholinesterase 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 Human Butyrylcholinesterase 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:Br615

b:106.1
occ:0.76
 BR A:BR615 0.0 106.1 0.8
BR A:BR615 2.8 61.9 0.2
O A:HOH704 3.4 62.8 1.0
NH2 A:ARG242 3.7 65.1 1.0
NH1 A:ARG242 3.8 54.9 1.0
O A:VAL288 4.0 50.0 1.0
OE1 A:GLU238 4.1 77.0 1.0
CZ A:ARG242 4.2 67.8 1.0
O A:HOH901 4.3 65.5 1.0
OE2 A:GLU238 4.3 69.6 1.0
CD A:GLU238 4.5 77.6 1.0
CB A:VAL288 4.7 49.2 1.0
C A:VAL288 4.8 45.3 1.0
N A:VAL288 4.8 50.1 0.5
O A:TRP231 4.8 45.4 1.0
O A:PRO230 4.9 45.7 1.0
CA A:TRP231 4.9 44.6 1.0
N A:VAL288 5.0 50.1 0.5

Bromine binding site 3 out of 3 in 6zwi

Go back to Bromine Binding Sites List in 6zwi
Bromine binding site 3 out of 3 in the Human Butyrylcholinesterase 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 3 of Human Butyrylcholinesterase 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:Br615

b:61.9
occ:0.24
 BR A:BR615 0.0 61.9 0.2
OG1 A:THR234 2.8 55.7 1.0
BR A:BR615 2.8 106.1 0.8
O A:VAL288 2.8 50.0 1.0
CG1 A:VAL288 3.5 45.6 1.0
CB A:VAL288 3.6 49.2 1.0
NH1 A:ARG242 3.7 54.9 1.0
CB A:THR234 3.7 52.8 1.0
O A:TRP231 3.8 45.4 1.0
CA A:THR234 3.8 52.5 1.0
C A:VAL288 3.9 45.3 1.0
N A:THR234 4.0 51.5 1.0
CG2 A:THR234 4.1 56.8 1.0
CA A:VAL288 4.3 51.1 1.0
C A:VAL233 4.4 55.6 1.0
O A:VAL233 4.4 51.0 1.0
C A:TRP231 4.6 42.7 1.0
CZ A:ARG242 4.7 67.8 1.0
N A:GLY291 4.7 43.1 1.0
O A:HOH704 4.8 62.8 1.0
NH2 A:ARG242 4.8 65.1 1.0
CG2 A:VAL288 4.9 46.4 1.0
CA A:GLY291 4.9 44.9 1.0
N A:VAL288 4.9 50.1 0.5
OE2 A:GLU238 4.9 69.6 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: Thu Jul 11 03:17:54 2024

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