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Chlorine in PDB 5dtj: Crystal Structure of Dfp-Inhibited Mouse Acetylcholinesterase in Complex with the Reactivator Sp-134

Enzymatic activity of Crystal Structure of Dfp-Inhibited Mouse Acetylcholinesterase in Complex with the Reactivator Sp-134

All present enzymatic activity of Crystal Structure of Dfp-Inhibited Mouse Acetylcholinesterase in Complex with the Reactivator Sp-134:
3.1.1.7;

Protein crystallography data

The structure of Crystal Structure of Dfp-Inhibited Mouse Acetylcholinesterase in Complex with the Reactivator Sp-134, PDB code: 5dtj was solved by T.H.Tran, L.Tong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.20 / 2.71
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 79.487, 113.367, 227.117, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 22.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Dfp-Inhibited Mouse Acetylcholinesterase in Complex with the Reactivator Sp-134 (pdb code 5dtj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Dfp-Inhibited Mouse Acetylcholinesterase in Complex with the Reactivator Sp-134, PDB code: 5dtj:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 5dtj

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Chlorine binding site 1 out of 8 in the Crystal Structure of Dfp-Inhibited Mouse Acetylcholinesterase in Complex with the Reactivator Sp-134


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 Dfp-Inhibited Mouse Acetylcholinesterase in Complex with the Reactivator Sp-134 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:75.1
occ:1.00
 CL2 A:5G8601 0.0 75.1 1.0
C2 A:5G8601 1.8 88.2 1.0
C3 A:5G8601 2.7 84.3 1.0
C1 A:5G8601 2.8 77.2 1.0
O1 A:5G8601 3.1 57.6 1.0
C6 A:5G8602 3.5 52.1 1.0
C7 A:5G8602 3.6 56.4 1.0
CB A:TYR341 3.8 71.3 1.0
O A:ILE294 3.8 88.0 1.0
C4 A:5G8601 4.0 82.2 1.0
CD1 A:PHE295 4.1 52.7 1.0
C6 A:5G8601 4.1 78.7 1.0
CE1 A:PHE295 4.1 61.2 1.0
CG A:TYR341 4.2 66.5 1.0
CD1 A:PHE338 4.2 64.0 1.0
C5 A:5G8602 4.2 52.8 1.0
C1 A:5G8602 4.5 64.2 1.0
C5 A:5G8601 4.6 81.3 1.0
CB A:PHE338 4.6 58.0 1.0
O1 A:5G8602 4.6 67.2 1.0
CD2 A:TYR341 4.6 61.9 1.0
C9 A:5G8602 4.7 50.3 1.0
O A:PHE338 4.7 60.2 1.0
CD1 A:TYR341 4.7 69.8 1.0
C8 A:5G8602 4.7 56.7 1.0
C A:ILE294 4.9 80.7 1.0
CG1 A:ILE294 4.9 82.2 1.0
CG A:PHE338 4.9 69.9 1.0
CA A:PHE338 4.9 64.1 1.0

Chlorine binding site 2 out of 8 in 5dtj

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Chlorine binding site 2 out of 8 in the Crystal Structure of Dfp-Inhibited Mouse Acetylcholinesterase in Complex with the Reactivator Sp-134


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 Dfp-Inhibited Mouse Acetylcholinesterase in Complex with the Reactivator Sp-134 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:89.6
occ:1.00
 CL4 A:5G8601 0.0 89.6 1.0
C4 A:5G8601 1.8 82.2 1.0
C5 A:5G8601 2.7 81.3 1.0
C3 A:5G8601 2.7 84.3 1.0
C11 A:5G8602 3.7 53.7 1.0
C6 A:5G8601 4.0 78.7 1.0
C2 A:5G8601 4.1 88.2 1.0
NE1 A:TRP286 4.1 99.5 1.0
C9 A:5G8602 4.3 50.3 1.0
OH A:TYR72 4.4 77.7 1.0
CD1 A:TYR341 4.4 69.8 1.0
C1 A:5G8601 4.6 77.2 1.0
N12 A:5G8602 4.7 57.3 1.0
C10 A:5G8602 4.7 46.5 1.0
CZ A:TYR72 4.7 74.0 1.0
C13 A:5G8602 4.7 65.8 1.0
CD1 A:TRP286 4.7 0.5 1.0
CE2 A:TYR72 4.7 64.9 1.0
CE2 A:TRP286 4.7 91.1 1.0
CE1 A:TYR341 4.8 70.2 1.0
CD1 A:ILE294 4.9 89.6 1.0

Chlorine binding site 3 out of 8 in 5dtj

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Chlorine binding site 3 out of 8 in the Crystal Structure of Dfp-Inhibited Mouse Acetylcholinesterase in Complex with the Reactivator Sp-134


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 Dfp-Inhibited Mouse Acetylcholinesterase in Complex with the Reactivator Sp-134 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:73.5
occ:1.00
 CL2 A:5G8602 0.0 73.5 1.0
C2 A:5G8602 1.8 60.8 1.0
C3 A:5G8602 2.8 58.7 1.0
C1 A:5G8602 2.8 64.2 1.0
O1 A:5G8602 3.0 67.2 1.0
N A:PHE297 3.1 57.5 1.0
C A:ARG296 3.8 68.9 1.0
CB A:PHE297 3.8 57.0 1.0
CA A:ARG296 4.0 63.1 1.0
CB A:TRP236 4.0 29.9 1.0
CA A:PHE297 4.1 53.5 1.0
C4 A:5G8602 4.1 59.0 1.0
C6 A:5G8602 4.1 52.1 1.0
O A:PHE295 4.2 68.5 1.0
CE3 A:TRP236 4.4 44.8 1.0
C7 A:5G8602 4.4 56.4 1.0
C2 A:MIS203 4.5 48.5 1.0
CG A:TRP236 4.5 36.8 1.0
C1 A:MIS203 4.6 55.1 1.0
CD2 A:TRP236 4.6 41.7 1.0
C5 A:5G8602 4.6 52.8 1.0
O A:GLY122 4.6 37.7 1.0
N A:ARG296 4.6 64.9 1.0
C A:PHE295 4.6 68.8 1.0
O A:TRP236 4.7 53.7 1.0
O A:ARG296 4.8 70.7 1.0
C8 A:5G8602 4.8 56.7 1.0
CA A:GLY122 4.9 40.2 1.0

Chlorine binding site 4 out of 8 in 5dtj

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Chlorine binding site 4 out of 8 in the Crystal Structure of Dfp-Inhibited Mouse Acetylcholinesterase in Complex with the Reactivator Sp-134


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 Dfp-Inhibited Mouse Acetylcholinesterase in Complex with the Reactivator Sp-134 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:56.0
occ:1.00
 CL4 A:5G8602 0.0 56.0 1.0
C4 A:5G8602 1.7 59.0 1.0
C3 A:5G8602 2.7 58.7 1.0
C5 A:5G8602 2.7 52.8 1.0
CG A:ASN406 3.5 54.6 1.0
CB A:ASN406 3.6 49.4 1.0
OD1 A:ASN406 3.8 58.6 1.0
ND2 A:ASN406 3.9 54.6 1.0
C2 A:5G8602 4.0 60.8 1.0
C6 A:5G8602 4.0 52.1 1.0
O A:PHE295 4.2 68.5 1.0
C3 A:MIS203 4.3 52.2 1.0
CD1 A:TRP236 4.4 38.7 1.0
CZ A:PHE338 4.5 52.3 1.0
C1 A:5G8602 4.5 64.2 1.0
CE2 A:PHE338 4.6 63.0 1.0
CE1 A:PHE338 4.6 52.2 1.0
CD1 A:PHE338 4.7 64.0 1.0
CD2 A:PHE338 4.7 72.8 1.0
CB A:PHE295 4.7 70.6 1.0
CG A:PHE338 4.8 69.9 1.0
NE1 A:TRP236 4.8 44.4 1.0
CG1 A:VAL402 4.8 45.1 1.0
C1 A:MIS203 4.9 55.1 1.0
NH1 A:ARG296 4.9 93.9 1.0
C2 A:MIS203 4.9 48.5 1.0
CG A:TRP236 4.9 36.8 1.0
CG A:PHE295 5.0 66.4 1.0

Chlorine binding site 5 out of 8 in 5dtj

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Chlorine binding site 5 out of 8 in the Crystal Structure of Dfp-Inhibited Mouse Acetylcholinesterase in Complex with the Reactivator Sp-134


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 Dfp-Inhibited Mouse Acetylcholinesterase in Complex with the Reactivator Sp-134 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:78.2
occ:1.00
 CL2 B:5G8601 0.0 78.2 1.0
C2 B:5G8601 1.8 83.7 1.0
C1 B:5G8601 2.7 78.9 1.0
C3 B:5G8601 2.8 84.2 1.0
O1 B:5G8601 2.8 76.2 1.0
N B:PHE297 3.3 58.6 1.0
CA B:ARG296 3.7 65.7 1.0
CB B:TRP236 3.7 40.9 1.0
C B:ARG296 3.8 65.6 1.0
CB B:PHE297 4.0 65.7 1.0
C6 B:5G8601 4.0 81.2 1.0
C4 B:5G8601 4.1 82.3 1.0
N B:ARG296 4.1 62.4 1.0
O B:PHE295 4.2 65.3 1.0
C7 B:5G8601 4.2 69.6 1.0
CG B:TRP236 4.2 48.5 1.0
CA B:PHE297 4.2 66.2 1.0
CE3 B:TRP236 4.3 52.1 1.0
C B:PHE295 4.4 66.4 1.0
CD2 B:TRP236 4.4 52.0 1.0
C5 B:5G8601 4.5 79.7 1.0
C1 B:MIS203 4.6 50.7 1.0
O B:TRP236 4.7 47.3 1.0
C2 B:MIS203 4.8 40.7 1.0
C8 B:5G8601 4.8 64.1 1.0
CA B:TRP236 4.9 44.6 1.0
O B:ARG296 4.9 69.7 1.0

Chlorine binding site 6 out of 8 in 5dtj

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Chlorine binding site 6 out of 8 in the Crystal Structure of Dfp-Inhibited Mouse Acetylcholinesterase in Complex with the Reactivator Sp-134


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 Dfp-Inhibited Mouse Acetylcholinesterase in Complex with the Reactivator Sp-134 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:72.3
occ:1.00
 CL4 B:5G8601 0.0 72.3 1.0
C4 B:5G8601 1.7 82.3 1.0
C5 B:5G8601 2.7 79.7 1.0
C3 B:5G8601 2.7 84.2 1.0
CG B:ASN406 3.5 51.9 1.0
CB B:ASN406 3.6 48.5 1.0
ND2 B:ASN406 3.7 53.5 1.0
OD1 B:ASN406 3.8 63.3 1.0
C6 B:5G8601 4.0 81.2 1.0
C2 B:5G8601 4.0 83.7 1.0
CG B:PHE338 4.2 60.2 1.0
CD1 B:PHE338 4.3 52.5 1.0
CD2 B:PHE338 4.3 70.3 1.0
CE2 B:PHE338 4.3 69.1 1.0
CE1 B:PHE338 4.3 56.4 1.0
CZ B:PHE338 4.4 66.5 1.0
C3 B:MIS203 4.4 38.3 1.0
CG1 B:VAL402 4.5 45.7 1.0
C1 B:5G8601 4.5 78.9 1.0
O B:PHE295 4.5 65.3 1.0
CB B:PHE295 4.5 59.0 1.0
CD1 B:TRP236 4.7 49.5 1.0
CB B:PHE338 4.9 57.1 1.0
CG B:PHE295 4.9 70.0 1.0
NE1 B:TRP236 4.9 45.9 1.0
C2 B:MIS203 5.0 40.7 1.0

Chlorine binding site 7 out of 8 in 5dtj

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Chlorine binding site 7 out of 8 in the Crystal Structure of Dfp-Inhibited Mouse Acetylcholinesterase in Complex with the Reactivator Sp-134


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 Dfp-Inhibited Mouse Acetylcholinesterase in Complex with the Reactivator Sp-134 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:84.1
occ:1.00
 CL2 B:5G8602 0.0 84.1 1.0
C2 B:5G8602 1.8 88.7 1.0
C3 B:5G8602 2.7 88.5 1.0
C1 B:5G8602 2.8 84.7 1.0
O1 B:5G8602 3.1 85.8 1.0
C6 B:5G8601 3.4 81.2 1.0
CD1 B:PHE295 3.7 72.8 1.0
C7 B:5G8601 3.8 69.6 1.0
CB B:TYR341 3.9 70.2 1.0
O B:ILE294 3.9 69.9 1.0
CE1 B:PHE295 3.9 67.9 1.0
C5 B:5G8601 4.0 79.7 1.0
C4 B:5G8602 4.0 91.2 1.0
C6 B:5G8602 4.1 86.4 1.0
C1 B:5G8601 4.5 78.9 1.0
CG B:TYR341 4.5 66.7 1.0
CD2 B:PHE338 4.5 70.3 1.0
C7 B:5G8602 4.5 85.6 1.0
C5 B:5G8602 4.6 90.6 1.0
O B:PHE338 4.6 80.6 1.0
O1 B:5G8601 4.7 76.2 1.0
C9 B:5G8601 4.7 59.6 1.0
CG1 B:ILE294 4.7 80.2 1.0
C B:ILE294 4.8 74.5 1.0
CB B:PHE338 4.8 57.1 1.0
CA B:PHE295 4.8 61.6 1.0
C8 B:5G8601 4.9 64.1 1.0
CG B:PHE295 5.0 70.0 1.0
CD2 B:TYR341 5.0 63.5 1.0

Chlorine binding site 8 out of 8 in 5dtj

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Chlorine binding site 8 out of 8 in the Crystal Structure of Dfp-Inhibited Mouse Acetylcholinesterase in Complex with the Reactivator Sp-134


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 Dfp-Inhibited Mouse Acetylcholinesterase in Complex with the Reactivator Sp-134 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:91.4
occ:1.00
 CL4 B:5G8602 0.0 91.4 1.0
C4 B:5G8602 1.7 91.2 1.0
C3 B:5G8602 2.7 88.5 1.0
C5 B:5G8602 2.7 90.6 1.0
C11 B:5G8601 3.5 57.7 1.0
CZ3 B:TRP286 3.7 75.8 1.0
CH2 B:TRP286 3.8 83.7 1.0
C2 B:5G8602 4.0 88.7 1.0
C6 B:5G8602 4.0 86.4 1.0
C9 B:5G8601 4.2 59.6 1.0
CD1 B:TYR341 4.3 68.8 1.0
OH B:TYR72 4.4 80.8 1.0
C10 B:5G8601 4.4 61.1 1.0
CE3 B:TRP286 4.5 72.8 1.0
CE2 B:TYR72 4.5 72.0 1.0
N12 B:5G8601 4.5 60.9 1.0
C1 B:5G8602 4.5 84.7 1.0
OD1 B:ASP74 4.6 72.5 1.0
CZ B:TYR72 4.7 74.8 1.0
CZ2 B:TRP286 4.7 86.0 1.0
C13 B:5G8601 4.8 62.5 1.0
CE1 B:TYR341 4.8 69.6 1.0

Reference:

F.S.Katz, S.Pecic, T.H.Tran, I.Trakht, L.Schneider, Z.Zhu, L.Ton-That, M.Luzac, V.Zlatanic, S.Damera, J.Macdonald, D.W.Landry, L.Tong, M.N.Stojanovic. Discovery of New Classes of Compounds That Reactivate Acetylcholinesterase Inhibited By Organophosphates. Chembiochem V. 16 2205 2015.
ISSN: ESSN 1439-7633
PubMed: 26350723
DOI: 10.1002/CBIC.201500348
Page generated: Fri Jul 26 06:56:48 2024

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