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Chlorine in PDB 1qg6: Crystal Structure of E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan

Enzymatic activity of Crystal Structure of E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan

All present enzymatic activity of Crystal Structure of E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan:
1.3.1.9;

Protein crystallography data

The structure of Crystal Structure of E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan, PDB code: 1qg6 was solved by S.Rowsell, R.A.Pauptit, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 100.00 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 74.160, 80.290, 82.750, 90.00, 104.46, 90.00
R / Rfree (%) 20.2 / 20.7

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan (pdb code 1qg6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the Crystal Structure of E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan, PDB code: 1qg6:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in 1qg6

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Chlorine binding site 1 out of 12 in the Crystal Structure of E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan


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 E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:22.3
occ:1.00
 CL14 A:TCL601 0.0 22.3 1.0
C2 A:TCL601 1.8 21.2 1.0
C1 A:TCL601 2.7 18.6 1.0
C3 A:TCL601 2.7 21.7 1.0
CZ A:TYR146 3.6 22.8 1.0
O7N A:NAD501 3.6 21.6 1.0
CE1 A:TYR146 3.7 20.4 1.0
CE2 A:PHE203 3.7 29.6 1.0
CE2 A:TYR146 3.9 20.4 1.0
C6 A:TCL601 4.0 20.0 1.0
CD1 A:TYR146 4.0 18.1 1.0
C4N A:NAD501 4.0 21.2 1.0
C4 A:TCL601 4.0 21.6 1.0
OH A:TYR146 4.1 28.1 1.0
C7N A:NAD501 4.1 21.3 1.0
CD2 A:TYR146 4.2 18.7 1.0
CA A:PRO191 4.2 23.0 1.0
CE A:MET206 4.2 42.2 1.0
CB A:PRO191 4.2 23.9 1.0
CD1 A:ILE200 4.2 30.7 1.0
CG A:TYR146 4.3 17.6 1.0
C3N A:NAD501 4.3 21.0 1.0
CD2 A:PHE203 4.4 30.0 1.0
C5 A:TCL601 4.5 21.1 1.0
CZ A:PHE203 4.8 29.4 1.0
N A:PRO191 4.8 21.9 1.0
C5N A:NAD501 4.9 19.6 1.0
CE2 A:TYR156 5.0 16.5 1.0

Chlorine binding site 2 out of 12 in 1qg6

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Chlorine binding site 2 out of 12 in the Crystal Structure of E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan


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 E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:31.0
occ:1.00
 CL15 A:TCL601 0.0 31.0 1.0
C11 A:TCL601 1.8 28.2 1.0
C10 A:TCL601 2.7 25.2 1.0
C12 A:TCL601 2.7 26.7 1.0
O A:ALA95 3.4 22.7 1.0
N A:ALA95 3.4 21.1 1.0
CD1 A:LEU100 3.6 32.2 1.0
O A:HOH680 3.8 45.2 1.0
C9 A:TCL601 4.0 25.6 1.0
C13 A:TCL601 4.0 26.4 1.0
CA A:PHE94 4.1 21.6 1.0
C A:PHE94 4.1 21.5 1.0
CA A:ALA95 4.2 22.4 1.0
C A:ALA95 4.2 23.0 1.0
CB A:ALA95 4.2 23.1 1.0
C8 A:TCL601 4.5 23.9 1.0
CD1 A:PHE94 4.6 26.9 1.0
N A:PHE94 4.8 20.5 1.0
CG A:LEU100 4.8 31.2 1.0
CE A:MET159 4.9 30.9 1.0
CG A:MET159 4.9 27.2 1.0
O A:HOH666 5.0 44.6 1.0

Chlorine binding site 3 out of 12 in 1qg6

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Chlorine binding site 3 out of 12 in the Crystal Structure of E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan


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 E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:24.8
occ:1.00
 CL16 A:TCL601 0.0 24.8 1.0
C9 A:TCL601 1.7 25.6 1.0
C10 A:TCL601 2.7 25.2 1.0
C8 A:TCL601 2.7 23.9 1.0
O7 A:TCL601 2.9 22.5 1.0
CB A:ALA196 3.5 27.7 1.0
C2D A:NAD501 3.5 19.1 1.0
C3D A:NAD501 3.5 18.9 1.0
O A:GLY93 3.5 20.8 1.0
O5D A:NAD501 3.6 20.9 1.0
CA A:GLY93 3.8 21.3 1.0
O2D A:NAD501 3.8 20.6 1.0
C A:GLY93 3.8 21.8 1.0
N A:GLY93 3.9 19.1 1.0
C5B A:NAD501 3.9 24.4 1.0
C11 A:TCL601 4.0 28.2 1.0
C13 A:TCL601 4.0 26.4 1.0
O3 A:NAD501 4.1 25.7 1.0
C5 A:TCL601 4.3 21.1 1.0
O A:HOH666 4.4 44.6 1.0
C5D A:NAD501 4.4 19.6 1.0
PN A:NAD501 4.5 21.8 1.0
C4D A:NAD501 4.5 18.7 1.0
C12 A:TCL601 4.5 26.7 1.0
O3D A:NAD501 4.5 16.6 1.0
O1N A:NAD501 4.7 23.6 1.0
N A:PHE94 4.8 20.5 1.0
O5B A:NAD501 4.8 25.7 1.0
C A:ILE92 4.8 19.2 1.0
O4B A:NAD501 4.9 25.1 1.0
CE A:MET159 4.9 30.9 1.0
O1A A:NAD501 4.9 30.2 1.0
C1D A:NAD501 4.9 19.3 1.0
CA A:ALA196 5.0 28.9 1.0
C4B A:NAD501 5.0 24.7 1.0

Chlorine binding site 4 out of 12 in 1qg6

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Chlorine binding site 4 out of 12 in the Crystal Structure of E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan


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 E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:22.3
occ:1.00
 CL14 B:TCL602 0.0 22.3 1.0
C2 B:TCL602 1.8 21.2 1.0
C1 B:TCL602 2.7 18.6 1.0
C3 B:TCL602 2.7 21.7 1.0
CZ B:TYR146 3.6 22.8 1.0
O7N B:NAD502 3.6 21.6 1.0
CE1 B:TYR146 3.7 20.4 1.0
CE2 B:PHE203 3.7 29.6 1.0
CE2 B:TYR146 3.9 20.4 1.0
C6 B:TCL602 4.0 20.0 1.0
CD1 B:TYR146 4.0 18.1 1.0
C4N B:NAD502 4.0 21.2 1.0
C4 B:TCL602 4.0 21.6 1.0
OH B:TYR146 4.1 28.1 1.0
C7N B:NAD502 4.1 21.3 1.0
CD2 B:TYR146 4.2 18.7 1.0
CA B:PRO191 4.2 23.0 1.0
CE B:MET206 4.2 42.2 1.0
CB B:PRO191 4.2 23.9 1.0
CD1 B:ILE200 4.2 30.7 1.0
CG B:TYR146 4.3 17.6 1.0
C3N B:NAD502 4.3 21.0 1.0
CD2 B:PHE203 4.4 30.0 1.0
C5 B:TCL602 4.5 21.1 1.0
CZ B:PHE203 4.8 29.4 1.0
N B:PRO191 4.8 21.9 1.0
C5N B:NAD502 4.9 19.6 1.0
CE2 B:TYR156 5.0 16.5 1.0

Chlorine binding site 5 out of 12 in 1qg6

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Chlorine binding site 5 out of 12 in the Crystal Structure of E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan


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 E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:31.0
occ:1.00
 CL15 B:TCL602 0.0 31.0 1.0
C11 B:TCL602 1.8 28.2 1.0
C10 B:TCL602 2.7 25.2 1.0
C12 B:TCL602 2.7 26.7 1.0
O B:ALA95 3.4 22.7 1.0
N B:ALA95 3.4 21.1 1.0
CD1 B:LEU100 3.6 32.2 1.0
O B:HOH684 3.8 45.2 1.0
C9 B:TCL602 4.0 25.6 1.0
C13 B:TCL602 4.0 26.4 1.0
CA B:PHE94 4.1 21.6 1.0
C B:PHE94 4.1 21.5 1.0
CA B:ALA95 4.2 22.4 1.0
C B:ALA95 4.2 23.0 1.0
CB B:ALA95 4.2 23.1 1.0
C8 B:TCL602 4.5 23.9 1.0
CD1 B:PHE94 4.6 26.9 1.0
N B:PHE94 4.8 20.5 1.0
CG B:LEU100 4.8 31.2 1.0
CE B:MET159 4.9 30.9 1.0
CG B:MET159 4.9 27.2 1.0
O B:HOH670 5.0 44.6 1.0

Chlorine binding site 6 out of 12 in 1qg6

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Chlorine binding site 6 out of 12 in the Crystal Structure of E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan


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 E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:24.8
occ:1.00
 CL16 B:TCL602 0.0 24.8 1.0
C9 B:TCL602 1.7 25.6 1.0
C10 B:TCL602 2.7 25.2 1.0
C8 B:TCL602 2.7 23.9 1.0
O7 B:TCL602 2.9 22.5 1.0
CB B:ALA196 3.5 27.7 1.0
C2D B:NAD502 3.5 19.1 1.0
C3D B:NAD502 3.5 18.9 1.0
O B:GLY93 3.6 20.8 1.0
O5D B:NAD502 3.6 20.9 1.0
CA B:GLY93 3.8 21.3 1.0
O2D B:NAD502 3.8 20.6 1.0
C B:GLY93 3.8 21.8 1.0
N B:GLY93 3.9 19.1 1.0
C5B B:NAD502 3.9 24.4 1.0
C11 B:TCL602 4.0 28.2 1.0
C13 B:TCL602 4.0 26.4 1.0
O3 B:NAD502 4.1 25.7 1.0
C5 B:TCL602 4.3 21.1 1.0
O B:HOH670 4.4 44.6 1.0
C5D B:NAD502 4.4 19.6 1.0
PN B:NAD502 4.5 21.8 1.0
C4D B:NAD502 4.5 18.7 1.0
C12 B:TCL602 4.5 26.7 1.0
O3D B:NAD502 4.5 16.6 1.0
O1N B:NAD502 4.7 23.6 1.0
N B:PHE94 4.8 20.5 1.0
O5B B:NAD502 4.8 25.7 1.0
C B:ILE92 4.8 19.2 1.0
O4B B:NAD502 4.9 25.1 1.0
CE B:MET159 4.9 30.9 1.0
O1A B:NAD502 4.9 30.2 1.0
C1D B:NAD502 4.9 19.3 1.0
CA B:ALA196 5.0 28.9 1.0
C4B B:NAD502 5.0 24.7 1.0

Chlorine binding site 7 out of 12 in 1qg6

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Chlorine binding site 7 out of 12 in the Crystal Structure of E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan


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 E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl603

b:22.3
occ:1.00
 CL14 C:TCL603 0.0 22.3 1.0
C2 C:TCL603 1.8 21.2 1.0
C1 C:TCL603 2.7 18.6 1.0
C3 C:TCL603 2.7 21.7 1.0
CZ C:TYR146 3.6 22.8 1.0
O7N C:NAD503 3.6 21.6 1.0
CE1 C:TYR146 3.7 20.4 1.0
CE2 C:PHE203 3.7 29.6 1.0
CE2 C:TYR146 3.9 20.4 1.0
C6 C:TCL603 4.0 20.0 1.0
CD1 C:TYR146 4.0 18.1 1.0
C4N C:NAD503 4.0 21.2 1.0
C4 C:TCL603 4.0 21.6 1.0
OH C:TYR146 4.1 28.1 1.0
C7N C:NAD503 4.1 21.3 1.0
CD2 C:TYR146 4.2 18.7 1.0
CA C:PRO191 4.2 23.0 1.0
CE C:MET206 4.2 42.2 1.0
CB C:PRO191 4.2 23.9 1.0
CD1 C:ILE200 4.2 30.7 1.0
CG C:TYR146 4.3 17.6 1.0
C3N C:NAD503 4.3 21.0 1.0
CD2 C:PHE203 4.4 30.0 1.0
C5 C:TCL603 4.5 21.1 1.0
CZ C:PHE203 4.8 29.4 1.0
N C:PRO191 4.8 21.9 1.0
C5N C:NAD503 4.9 19.6 1.0
CE2 C:TYR156 5.0 16.5 1.0

Chlorine binding site 8 out of 12 in 1qg6

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Chlorine binding site 8 out of 12 in the Crystal Structure of E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan


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 E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl603

b:31.0
occ:1.00
 CL15 C:TCL603 0.0 31.0 1.0
C11 C:TCL603 1.8 28.2 1.0
C10 C:TCL603 2.7 25.2 1.0
C12 C:TCL603 2.7 26.7 1.0
O C:ALA95 3.4 22.7 1.0
N C:ALA95 3.4 21.1 1.0
CD1 C:LEU100 3.6 32.2 1.0
O C:HOH686 3.8 45.2 1.0
C9 C:TCL603 4.0 25.6 1.0
C13 C:TCL603 4.0 26.4 1.0
CA C:PHE94 4.1 21.6 1.0
C C:PHE94 4.1 21.5 1.0
CA C:ALA95 4.2 22.4 1.0
C C:ALA95 4.2 23.0 1.0
CB C:ALA95 4.2 23.1 1.0
C8 C:TCL603 4.5 23.9 1.0
CD1 C:PHE94 4.6 26.9 1.0
N C:PHE94 4.8 20.5 1.0
CG C:LEU100 4.8 31.2 1.0
CE C:MET159 4.9 30.9 1.0
CG C:MET159 4.9 27.2 1.0
O C:HOH672 5.0 44.6 1.0

Chlorine binding site 9 out of 12 in 1qg6

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Chlorine binding site 9 out of 12 in the Crystal Structure of E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan


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 E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl603

b:24.8
occ:1.00
 CL16 C:TCL603 0.0 24.8 1.0
C9 C:TCL603 1.7 25.6 1.0
C10 C:TCL603 2.7 25.2 1.0
C8 C:TCL603 2.7 23.9 1.0
O7 C:TCL603 2.9 22.5 1.0
CB C:ALA196 3.5 27.7 1.0
C2D C:NAD503 3.5 19.1 1.0
C3D C:NAD503 3.5 18.9 1.0
O C:GLY93 3.5 20.8 1.0
O5D C:NAD503 3.6 20.9 1.0
CA C:GLY93 3.8 21.3 1.0
O2D C:NAD503 3.8 20.6 1.0
C C:GLY93 3.8 21.8 1.0
N C:GLY93 3.9 19.1 1.0
C5B C:NAD503 3.9 24.4 1.0
C11 C:TCL603 4.0 28.2 1.0
C13 C:TCL603 4.0 26.4 1.0
O3 C:NAD503 4.1 25.7 1.0
C5 C:TCL603 4.3 21.1 1.0
O C:HOH672 4.4 44.6 1.0
C5D C:NAD503 4.4 19.6 1.0
PN C:NAD503 4.5 21.8 1.0
C4D C:NAD503 4.5 18.7 1.0
C12 C:TCL603 4.5 26.7 1.0
O3D C:NAD503 4.5 16.6 1.0
O1N C:NAD503 4.7 23.6 1.0
N C:PHE94 4.8 20.5 1.0
O5B C:NAD503 4.8 25.7 1.0
C C:ILE92 4.8 19.2 1.0
O4B C:NAD503 4.9 25.1 1.0
CE C:MET159 4.9 30.9 1.0
O1A C:NAD503 4.9 30.2 1.0
C1D C:NAD503 4.9 19.3 1.0
CA C:ALA196 5.0 28.9 1.0
C4B C:NAD503 5.0 24.7 1.0

Chlorine binding site 10 out of 12 in 1qg6

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Chlorine binding site 10 out of 12 in the Crystal Structure of E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan


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 E. Coli Enoyl Acyl Carrier Protein Reductase in Complex with Nad and Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl604

b:22.3
occ:1.00
 CL14 D:TCL604 0.0 22.3 1.0
C2 D:TCL604 1.8 21.2 1.0
C1 D:TCL604 2.7 18.6 1.0
C3 D:TCL604 2.7 21.7 1.0
O7N D:NAD504 3.6 21.6 1.0
CZ D:TYR146 3.6 22.8 1.0
CE1 D:TYR146 3.7 20.4 1.0
CE2 D:PHE203 3.7 29.6 1.0
CE2 D:TYR146 3.9 20.4 1.0
C6 D:TCL604 4.0 20.0 1.0
C4N D:NAD504 4.0 21.2 1.0
CD1 D:TYR146 4.0 18.1 1.0
C4 D:TCL604 4.0 21.6 1.0
OH D:TYR146 4.1 28.1 1.0
C7N D:NAD504 4.1 21.3 1.0
CD2 D:TYR146 4.2 18.7 1.0
CA D:PRO191 4.2 23.0 1.0
CE D:MET206 4.2 42.2 1.0
CB D:PRO191 4.2 23.9 1.0
CD1 D:ILE200 4.2 30.7 1.0
CG D:TYR146 4.3 17.6 1.0
C3N D:NAD504 4.3 21.0 1.0
CD2 D:PHE203 4.4 30.0 1.0
C5 D:TCL604 4.5 21.1 1.0
CZ D:PHE203 4.8 29.4 1.0
N D:PRO191 4.8 21.9 1.0
C5N D:NAD504 4.9 19.6 1.0
CE2 D:TYR156 5.0 16.5 1.0

Reference:

W.H.Ward, G.A.Holdgate, S.Rowsell, E.G.Mclean, R.A.Pauptit, E.Clayton, W.W.Nichols, J.G.Colls, C.A.Minshull, D.A.Jude, A.Mistry, D.Timms, R.Camble, N.J.Hales, C.J.Britton, I.W.Taylor. Kinetic and Structural Characteristics of the Inhibition of Enoyl (Acyl Carrier Protein) Reductase By Triclosan. Biochemistry V. 38 12514 1999.
ISSN: ISSN 0006-2960
PubMed: 10493822
DOI: 10.1021/BI9907779
Page generated: Sat Jul 20 01:31:23 2024

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