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Chlorine 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:

Bromine (Br) 2 atoms

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 23;

Binding sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 23 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 23 in 6zwe

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Chlorine binding site 1 out of 23 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 Chlorine with other atoms in the Cl 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:Cl614

b:119.1
occ:1.00
 CD A:ARG177 4.1 71.6 1.0
NE2 A:GLN181 4.1 105.0 1.0
NH1 A:ARG177 4.4 77.2 1.0
OE1 A:GLN181 4.8 88.1 1.0
CD A:GLN181 4.9 98.3 1.0
CG A:ARG177 5.0 67.3 1.0

Chlorine binding site 2 out of 23 in 6zwe

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Chlorine binding site 2 out of 23 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 Chlorine with other atoms in the Cl 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
A:Cl615

b:118.8
occ:1.00
 CD A:ARG424 3.4 104.6 1.0
CG A:ARG424 3.7 99.3 1.0
O A:HOH763 4.0 104.4 1.0
NH1 A:ARG424 4.4 102.2 1.0
NE A:ARG424 4.6 107.7 1.0
CB A:ARG424 4.8 87.3 1.0

Chlorine binding site 3 out of 23 in 6zwe

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Chlorine binding site 3 out of 23 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 Chlorine with other atoms in the Cl binding site number 3 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:Cl616

b:104.8
occ:1.00
 N A:LEU441 3.5 91.9 1.0
O A:HOH765 3.8 98.0 1.0
CA A:PRO440 4.1 88.6 1.0
CB A:LEU441 4.1 97.4 1.0
CB A:PRO440 4.2 92.2 1.0
OE1 A:GLU351 4.2 125.0 1.0
C A:PRO440 4.3 89.1 1.0
CA A:LEU441 4.5 91.5 1.0

Chlorine binding site 4 out of 23 in 6zwe

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Chlorine binding site 4 out of 23 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 Chlorine with other atoms in the Cl binding site number 4 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:Cl617

b:113.7
occ:1.00
 NH1 A:ARG16 3.6 128.2 1.0
N A:GLY58 3.9 106.1 1.0
NH2 A:ARG16 4.0 121.5 1.0
CZ A:ARG16 4.2 125.5 1.0
CA A:SER57 4.5 110.7 1.0
OG A:SER57 4.7 127.1 1.0
CA A:GLY58 4.7 112.1 1.0
C A:SER57 4.7 111.1 1.0
CB A:SER57 4.8 120.6 1.0

Chlorine binding site 5 out of 23 in 6zwe

Go back to Chlorine Binding Sites List in 6zwe
Chlorine binding site 5 out of 23 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 Chlorine with other atoms in the Cl binding site number 5 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:Cl618

b:144.8
occ:1.00
 OG1 A:THR109 3.3 126.8 1.0
NH2 A:ARG143 3.8 123.1 1.0
OG A:SER110 3.8 123.8 1.0
NH1 A:ARG143 4.1 125.0 1.0
N A:THR109 4.3 126.8 1.0
CZ A:ARG143 4.3 126.3 1.0
N A:SER110 4.6 113.8 1.0
CB A:THR109 4.7 122.6 1.0
CA A:PRO108 4.9 117.5 1.0
CA A:THR109 5.0 120.5 1.0

Chlorine binding site 6 out of 23 in 6zwe

Go back to Chlorine Binding Sites List in 6zwe
Chlorine binding site 6 out of 23 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 Chlorine with other atoms in the Cl binding site number 6 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:Cl619

b:118.4
occ:1.00
 OD1 A:ASP372 3.2 124.2 1.0
N A:ASP372 3.7 94.5 1.0
CG A:ASP372 4.1 112.1 1.0
CB A:ASP372 4.3 112.6 1.0
CB A:SER371 4.3 106.3 1.0
CA A:SER371 4.3 99.1 1.0
C A:SER371 4.6 96.9 1.0
CA A:ASP372 4.6 107.9 1.0

Chlorine binding site 7 out of 23 in 6zwe

Go back to Chlorine Binding Sites List in 6zwe
Chlorine binding site 7 out of 23 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 Chlorine with other atoms in the Cl binding site number 7 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:Cl620

b:139.6
occ:1.00
 NH1 A:ARG393 3.7 97.3 1.0
CE1 A:HIS387 3.8 107.2 1.0
ND1 A:HIS387 4.1 110.3 1.0
NH2 A:ARG393 4.1 104.8 1.0
CZ A:ARG393 4.4 99.7 1.0
NE2 A:HIS387 4.9 106.5 1.0

Chlorine binding site 8 out of 23 in 6zwe

Go back to Chlorine Binding Sites List in 6zwe
Chlorine binding site 8 out of 23 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 Chlorine with other atoms in the Cl binding site number 8 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:Cl621

b:119.3
occ:1.00
 NZ A:LYS348 3.0 94.5 1.0
CD1 A:PHE80 3.9 87.7 1.0
CE A:LYS348 4.4 95.8 1.0
CB A:PHE80 4.5 92.5 1.0
CG A:PHE80 4.5 92.8 1.0
CE1 A:PHE80 4.6 96.4 1.0
CA A:PHE80 4.9 88.5 1.0

Chlorine binding site 9 out of 23 in 6zwe

Go back to Chlorine Binding Sites List in 6zwe
Chlorine binding site 9 out of 23 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 Chlorine with other atoms in the Cl binding site number 9 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:Cl622

b:116.9
occ:1.00
 O A:HOH712 3.3 87.8 1.0
OG1 A:THR311 3.5 108.1 1.0
N A:GLU313 3.6 94.9 1.0
CA A:ASN233 3.6 76.6 1.0
CB A:GLU313 3.6 98.6 1.0
O A:ASN233 3.6 81.1 1.0
CB A:ASN233 3.9 77.0 1.0
C A:ASN233 4.0 78.4 1.0
CD A:PRO312 4.1 92.9 1.0
CA A:GLU313 4.2 96.8 1.0
CB A:PRO312 4.3 88.3 1.0
N A:PRO312 4.4 95.6 1.0
CG A:PRO312 4.5 90.0 1.0
C A:PRO312 4.5 94.4 1.0
CG A:GLU313 4.6 96.8 1.0
O A:PRO232 4.6 76.4 1.0
CA A:PRO312 4.7 89.2 1.0
OG1 A:THR238 4.8 79.4 1.0
N A:ASN233 4.8 79.8 1.0
CB A:THR311 4.9 91.8 1.0

Chlorine binding site 10 out of 23 in 6zwe

Go back to Chlorine Binding Sites List in 6zwe
Chlorine binding site 10 out of 23 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 Chlorine with other atoms in the Cl binding site number 10 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:Cl623

b:127.6
occ:1.00
 NH2 A:ARG417 3.6 110.2 1.0
NH1 A:ARG417 3.8 103.7 1.0
CZ A:ARG417 4.2 108.4 1.0
ND2 A:ASN317 4.4 100.5 1.0
CB A:ASN317 4.5 90.7 1.0
CG A:ASN317 4.5 93.0 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: Mon Jul 29 18:14:23 2024

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