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Chlorine in PDB 2pd4: Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan

Enzymatic activity of Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan

All present enzymatic activity of Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan:
1.3.1.9;

Protein crystallography data

The structure of Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan, PDB code: 2pd4 was solved by H.H.Lee, J.H.Moon, S.W.Suh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.95 / 2.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 73.253, 95.072, 75.019, 90.00, 106.53, 90.00
R / Rfree (%) 22.4 / 24.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan (pdb code 2pd4). 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 the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan, PDB code: 2pd4:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 2pd4

Go back to Chlorine Binding Sites List in 2pd4
Chlorine binding site 1 out of 8 in the Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan


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 the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2414

b:11.9
occ:1.00
 CL14 A:DCN2414 0.0 11.9 1.0
C2 A:DCN2414 1.7 20.1 1.0
C1 A:DCN2414 2.7 23.2 1.0
C3 A:DCN2414 2.7 23.6 1.0
CZ A:TYR145 3.3 27.0 1.0
CE2 A:TYR145 3.5 28.5 1.0
CE1 A:TYR145 3.5 24.7 1.0
CE2 A:PHE202 3.6 41.4 1.0
OH A:TYR145 3.8 29.3 1.0
CD2 A:TYR145 3.9 25.3 1.0
O7N A:NAD1780 3.9 23.4 1.0
CD1 A:TYR145 3.9 26.9 1.0
C4N A:NAD1780 4.0 21.8 1.0
C6 A:DCN2414 4.0 26.7 1.0
C4 A:DCN2414 4.1 27.7 1.0
CA A:PRO190 4.1 25.0 1.0
CG A:TYR145 4.1 25.5 1.0
CB A:PRO190 4.1 27.0 1.0
CG A:PRO190 4.3 27.5 1.0
CZ A:PHE202 4.4 42.0 1.0
C7N A:NAD1780 4.4 22.3 1.0
C3N A:NAD1780 4.4 22.6 1.0
C5 A:DCN2414 4.6 28.4 1.0
CD2 A:PHE202 4.6 44.3 1.0
C5N A:NAD1780 4.7 23.2 1.0
N A:PRO190 4.7 25.2 1.0
CG2 A:ILE205 5.0 39.6 1.0

Chlorine binding site 2 out of 8 in 2pd4

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Chlorine binding site 2 out of 8 in the Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan


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 the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2414

b:30.4
occ:1.00
 CL15 A:DCN2414 0.0 30.4 1.0
C11 A:DCN2414 1.7 32.3 1.0
C12 A:DCN2414 2.7 33.8 1.0
C10 A:DCN2414 2.8 33.9 1.0
O A:ALA95 3.0 32.2 1.0
N A:ALA95 3.1 31.6 1.0
O A:HOH2446 3.5 34.8 1.0
CA A:PHE94 3.7 30.5 1.0
C A:PHE94 3.7 31.1 1.0
CA A:ALA95 3.8 33.3 1.0
C A:ALA95 3.8 34.4 1.0
CB A:ALA95 3.9 28.5 1.0
CE A:MET158 4.0 29.7 1.0
CD1 A:PHE94 4.0 31.1 1.0
C13 A:DCN2414 4.0 30.9 1.0
C9 A:DCN2414 4.1 32.3 1.0
CD2 A:LEU100 4.4 46.8 1.0
CD1 A:LEU100 4.4 44.4 1.0
CG A:PHE94 4.5 30.2 1.0
CE1 A:PHE94 4.5 29.0 1.0
C8 A:DCN2414 4.6 31.4 1.0
N A:PHE94 4.6 30.9 1.0
CB A:PHE94 4.7 29.4 1.0
O A:ALA93 4.7 32.0 1.0
O A:PHE94 4.8 30.4 1.0
C A:ALA93 5.0 32.3 1.0

Chlorine binding site 3 out of 8 in 2pd4

Go back to Chlorine Binding Sites List in 2pd4
Chlorine binding site 3 out of 8 in the Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan


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 the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl3414

b:6.7
occ:1.00
 CL14 B:DCN3414 0.0 6.7 1.0
C2 B:DCN3414 1.7 20.6 1.0
C1 B:DCN3414 2.7 23.0 1.0
C3 B:DCN3414 2.7 25.4 1.0
CZ B:TYR145 3.2 25.8 1.0
CE1 B:TYR145 3.4 26.2 1.0
CE2 B:TYR145 3.5 27.0 1.0
OH B:TYR145 3.6 28.1 1.0
CE2 B:PHE202 3.7 37.9 1.0
O7N B:NAD2780 3.8 23.3 1.0
CD1 B:TYR145 3.9 24.8 1.0
CD2 B:TYR145 3.9 25.1 1.0
C4N B:NAD2780 3.9 21.6 1.0
CA B:PRO190 4.0 20.6 1.0
C6 B:DCN3414 4.0 27.0 1.0
C4 B:DCN3414 4.1 25.1 1.0
CG B:TYR145 4.1 24.7 1.0
CB B:PRO190 4.1 21.3 1.0
CG B:PRO190 4.2 23.0 1.0
CZ B:PHE202 4.4 37.5 1.0
C7N B:NAD2780 4.4 22.4 1.0
C3N B:NAD2780 4.5 22.0 1.0
C5 B:DCN3414 4.6 26.7 1.0
CD2 B:PHE202 4.6 40.6 1.0
N B:PRO190 4.6 19.8 1.0
C5N B:NAD2780 4.7 23.6 1.0
CE1 B:TYR155 5.0 19.8 1.0

Chlorine binding site 4 out of 8 in 2pd4

Go back to Chlorine Binding Sites List in 2pd4
Chlorine binding site 4 out of 8 in the Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan


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 the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl3414

b:26.8
occ:1.00
 CL15 B:DCN3414 0.0 26.8 1.0
C11 B:DCN3414 1.7 29.3 1.0
C12 B:DCN3414 2.7 30.1 1.0
C10 B:DCN3414 2.8 28.8 1.0
N B:ALA95 3.0 27.2 1.0
O B:ALA95 3.0 28.9 1.0
O B:HOH3452 3.3 29.5 1.0
CA B:PHE94 3.7 25.9 1.0
C B:PHE94 3.8 26.6 1.0
C B:ALA95 3.9 30.0 1.0
CA B:ALA95 3.9 28.5 1.0
CE B:MET158 3.9 24.5 1.0
CD1 B:PHE94 4.0 28.9 1.0
C13 B:DCN3414 4.0 27.8 1.0
CB B:ALA95 4.1 25.4 1.0
C9 B:DCN3414 4.1 26.6 1.0
CG B:PHE94 4.4 26.8 1.0
CE1 B:PHE94 4.5 30.1 1.0
CD2 B:LEU100 4.5 41.6 1.0
CD1 B:LEU100 4.5 41.5 1.0
N B:PHE94 4.6 26.2 1.0
C8 B:DCN3414 4.6 28.2 1.0
CB B:PHE94 4.6 27.0 1.0
O B:ALA93 4.7 24.7 1.0
O B:PHE94 4.9 23.4 1.0
C B:ALA93 5.0 24.6 1.0

Chlorine binding site 5 out of 8 in 2pd4

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Chlorine binding site 5 out of 8 in the Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan


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 the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl4414

b:11.7
occ:1.00
 CL14 C:DCN4414 0.0 11.7 1.0
C2 C:DCN4414 1.7 20.6 1.0
C1 C:DCN4414 2.7 24.6 1.0
C3 C:DCN4414 2.7 24.9 1.0
CZ C:TYR145 3.3 25.6 1.0
CE1 C:TYR145 3.5 27.2 1.0
CE2 C:TYR145 3.5 28.2 1.0
CE2 C:PHE202 3.6 37.4 1.0
O7N C:NAD3780 3.7 23.3 1.0
OH C:TYR145 3.7 28.2 1.0
CD1 C:TYR145 3.8 25.2 1.0
C4N C:NAD3780 3.9 22.4 1.0
CD2 C:TYR145 3.9 25.1 1.0
C6 C:DCN4414 4.0 26.9 1.0
C4 C:DCN4414 4.1 26.3 1.0
CG C:TYR145 4.1 22.8 1.0
CA C:PRO190 4.1 23.7 1.0
CB C:PRO190 4.2 25.7 1.0
C7N C:NAD3780 4.3 25.5 1.0
CG C:PRO190 4.3 25.7 1.0
C3N C:NAD3780 4.4 24.9 1.0
CZ C:PHE202 4.4 35.3 1.0
C5 C:DCN4414 4.6 28.2 1.0
CD2 C:PHE202 4.6 39.0 1.0
C5N C:NAD3780 4.7 22.7 1.0
N C:PRO190 4.7 22.0 1.0
CG2 C:ILE205 4.9 35.1 1.0

Chlorine binding site 6 out of 8 in 2pd4

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Chlorine binding site 6 out of 8 in the Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan


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 the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl4414

b:25.1
occ:1.00
 CL15 C:DCN4414 0.0 25.1 1.0
C11 C:DCN4414 1.7 29.8 1.0
C12 C:DCN4414 2.7 30.7 1.0
C10 C:DCN4414 2.8 29.9 1.0
O C:ALA95 3.1 28.0 1.0
N C:ALA95 3.1 29.9 1.0
CA C:PHE94 3.7 29.7 1.0
C C:PHE94 3.7 30.6 1.0
C C:ALA95 3.9 30.4 1.0
CA C:ALA95 3.9 30.0 1.0
CD1 C:PHE94 4.0 31.0 1.0
C13 C:DCN4414 4.0 28.2 1.0
CB C:ALA95 4.0 27.6 1.0
C9 C:DCN4414 4.1 26.1 1.0
CE C:MET158 4.1 29.0 1.0
CD2 C:LEU100 4.4 42.8 1.0
CG C:PHE94 4.4 30.0 1.0
CD1 C:LEU100 4.4 40.2 1.0
CE1 C:PHE94 4.5 32.1 1.0
N C:PHE94 4.6 30.4 1.0
C8 C:DCN4414 4.6 28.0 1.0
CB C:PHE94 4.6 30.3 1.0
O C:ALA93 4.7 29.9 1.0
O C:PHE94 4.8 31.4 1.0
C C:ALA93 5.0 29.9 1.0

Chlorine binding site 7 out of 8 in 2pd4

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Chlorine binding site 7 out of 8 in the Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan


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 the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl5414

b:6.4
occ:1.00
 CL14 D:DCN5414 0.0 6.4 1.0
C2 D:DCN5414 1.7 18.6 1.0
C1 D:DCN5414 2.7 20.8 1.0
C3 D:DCN5414 2.7 22.5 1.0
CZ D:TYR145 3.3 27.6 1.0
CE1 D:TYR145 3.5 26.7 1.0
CE2 D:TYR145 3.5 26.7 1.0
CE2 D:PHE202 3.7 41.4 1.0
OH D:TYR145 3.7 31.3 1.0
O7N D:NAD4780 3.8 22.3 1.0
CD1 D:TYR145 3.9 26.1 1.0
CD2 D:TYR145 3.9 25.1 1.0
C4N D:NAD4780 4.0 18.6 1.0
C6 D:DCN5414 4.0 23.8 1.0
C4 D:DCN5414 4.1 24.1 1.0
CG D:TYR145 4.1 25.9 1.0
CA D:PRO190 4.1 22.8 1.0
CB D:PRO190 4.3 21.7 1.0
C7N D:NAD4780 4.3 20.7 1.0
C3N D:NAD4780 4.4 21.1 1.0
CZ D:PHE202 4.4 42.8 1.0
CG D:PRO190 4.5 23.4 1.0
C5 D:DCN5414 4.6 26.1 1.0
CD2 D:PHE202 4.6 42.7 1.0
N D:PRO190 4.7 22.0 1.0
C5N D:NAD4780 4.8 19.9 1.0
CE1 D:TYR155 5.0 23.3 1.0

Chlorine binding site 8 out of 8 in 2pd4

Go back to Chlorine Binding Sites List in 2pd4
Chlorine binding site 8 out of 8 in the Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan


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 the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl5414

b:28.6
occ:1.00
 CL15 D:DCN5414 0.0 28.6 1.0
C11 D:DCN5414 1.7 30.7 1.0
C12 D:DCN5414 2.7 32.3 1.0
C10 D:DCN5414 2.8 30.6 1.0
N D:ALA95 3.0 29.1 1.0
O D:ALA95 3.0 30.4 1.0
O D:HOH5446 3.2 35.7 1.0
CA D:PHE94 3.7 27.5 1.0
C D:PHE94 3.7 28.5 1.0
CA D:ALA95 3.8 30.5 1.0
C D:ALA95 3.8 30.9 1.0
CB D:ALA95 3.9 26.9 1.0
CE D:MET158 4.0 29.1 1.0
C13 D:DCN5414 4.0 29.5 1.0
C9 D:DCN5414 4.1 29.6 1.0
CD1 D:PHE94 4.1 23.0 1.0
CD1 D:LEU100 4.4 43.4 1.0
CD2 D:LEU100 4.5 43.4 1.0
CG D:PHE94 4.5 26.8 1.0
CE1 D:PHE94 4.5 22.0 1.0
C8 D:DCN5414 4.6 28.9 1.0
N D:PHE94 4.6 29.1 1.0
O D:ALA93 4.7 29.0 1.0
CB D:PHE94 4.7 26.5 1.0
O D:PHE94 4.8 27.7 1.0
C D:ALA93 5.0 30.6 1.0

Reference:

H.H.Lee, J.H.Moon, S.W.Suh. Crystal Structure of the Helicobacter Pylori Enoyl-Acyl Carrier Protein Reductase in Complex with Hydroxydiphenyl Ether Compounds, Triclosan and Diclosan Proteins V. 69 691 2007.
ISSN: ISSN 0887-3585
PubMed: 17879346
DOI: 10.1002/PROT.21586
Page generated: Sat Jul 20 10:05:28 2024

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