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Chlorine 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:

Bromine (Br) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 4 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6zwi

Go back to Chlorine Binding Sites List in 6zwi
Chlorine binding site 1 out of 4 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 Chlorine with other atoms in the Cl 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:Cl606

b:92.6
occ:1.00
 OH A:TYR385 3.1 62.3 1.0
NE1 A:TRP376 3.8 75.4 1.0
CZ A:TYR385 4.0 64.0 1.0
CE2 A:TYR385 4.0 58.3 1.0
OD2 A:ASP379 4.1 112.2 1.0
CD1 A:TRP376 4.4 72.0 1.0
O A:ASP379 4.7 89.8 1.0
CE2 A:TRP376 4.9 66.2 1.0

Chlorine binding site 2 out of 4 in 6zwi

Go back to Chlorine Binding Sites List in 6zwi
Chlorine binding site 2 out of 4 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 Chlorine with other atoms in the Cl 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:Cl607

b:84.4
occ:1.00
 NE2 A:HIS372 3.5 47.0 0.6
CD2 A:HIS372 4.1 48.5 0.6
CE1 A:HIS372 4.5 49.6 0.6
CA A:PHE521 4.6 44.1 1.0
CB A:PHE521 4.7 44.1 1.0
N A:PHE521 4.7 44.7 1.0
CE1 A:HIS372 4.8 47.5 0.4
ND1 A:HIS372 4.8 47.1 0.4
CD1 A:PHE521 4.9 44.1 1.0

Chlorine binding site 3 out of 4 in 6zwi

Go back to Chlorine Binding Sites List in 6zwi
Chlorine binding site 3 out of 4 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 Chlorine with other atoms in the Cl 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:Cl608

b:78.9
occ:1.00
 O A:HOH875 3.1 72.2 1.0
N A:ARG515 3.4 43.2 1.0
CA A:ARG515 3.8 44.9 1.0
NH2 A:ARG515 3.8 56.8 1.0
CD A:ARG515 4.3 50.7 1.0
CD1 A:LEU514 4.4 43.7 1.0
CG A:ARG515 4.4 44.6 1.0
O A:HOH846 4.4 65.2 1.0
C A:LEU514 4.5 36.5 1.0
O A:HOH771 4.5 48.9 1.0
O A:HOH878 4.5 56.7 1.0
CB A:ARG515 4.7 44.6 1.0
OE1 A:GLN518 4.8 50.9 1.0
CA A:LEU514 4.8 40.4 1.0
NE2 A:GLN518 4.8 57.2 1.0
CZ A:ARG515 4.9 57.4 1.0
O A:HOH776 4.9 52.6 1.0
C A:ARG515 4.9 45.1 1.0

Chlorine binding site 4 out of 4 in 6zwi

Go back to Chlorine Binding Sites List in 6zwi
Chlorine binding site 4 out of 4 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 Chlorine with other atoms in the Cl binding site number 4 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:Cl609

b:80.0
occ:1.00
 O A:HOH875 2.7 72.2 1.0
NZ A:LYS323 3.1 71.5 1.0
OH A:TYR420 3.1 45.5 1.0
NH2 A:ARG515 4.0 56.8 1.0
CZ A:TYR420 4.2 45.3 1.0
CG A:LYS323 4.2 45.3 1.0
O A:HOH805 4.2 56.7 1.0
O A:HOH878 4.3 56.7 1.0
CD A:LYS323 4.3 50.2 1.0
CE A:LYS323 4.3 61.5 1.0
CE2 A:TYR420 4.3 44.8 1.0
NH1 A:ARG515 4.5 51.5 1.0
CZ A:ARG515 4.6 57.4 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: Mon Jul 29 18:14:26 2024

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