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Chlorine in PDB 1d8a: E. Coli Enoyl Reductase/Nad+/Triclosan Complex

Enzymatic activity of E. Coli Enoyl Reductase/Nad+/Triclosan Complex

All present enzymatic activity of E. Coli Enoyl Reductase/Nad+/Triclosan Complex:
1.3.1.9;

Protein crystallography data

The structure of E. Coli Enoyl Reductase/Nad+/Triclosan Complex, PDB code: 1d8a was solved by C.W.Levy, A.Roujeinikova, S.Sedelnikova, P.J.Baker, A.R.Stuitje, A.R.Slabas, D.W.Rice, J.B.Rafferty, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.20
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 80.600, 80.600, 327.600, 90.00, 90.00, 120.00
R / Rfree (%) n/a / n/a

Chlorine Binding Sites:

The binding sites of Chlorine atom in the E. Coli Enoyl Reductase/Nad+/Triclosan Complex (pdb code 1d8a). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the E. Coli Enoyl Reductase/Nad+/Triclosan Complex, PDB code: 1d8a:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 1d8a

Go back to Chlorine Binding Sites List in 1d8a
Chlorine binding site 1 out of 6 in the E. Coli Enoyl Reductase/Nad+/Triclosan Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of E. Coli Enoyl Reductase/Nad+/Triclosan Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:13.8
occ:0.75
 CL14 A:TCL502 0.0 13.8 0.8
C2 A:TCL502 1.7 4.8 0.8
C3 A:TCL502 2.7 38.3 0.8
C1 A:TCL502 2.7 21.2 0.8
CE1 A:TYR146 3.4 33.9 1.0
CZ A:TYR146 3.6 0.0 1.0
O7N A:NAD501 3.6 40.5 1.0
CD1 A:TYR146 3.8 33.5 1.0
CB A:PRO191 3.8 50.2 1.0
CE2 A:PHE203 3.9 48.9 1.0
CA A:PRO191 3.9 72.0 1.0
OH A:TYR146 3.9 42.7 1.0
C4N A:NAD501 3.9 51.6 1.0
C6 A:TCL502 4.0 18.7 0.8
C4 A:TCL502 4.0 41.2 0.8
C7N A:NAD501 4.0 14.0 1.0
CG A:PRO191 4.1 58.3 1.0
C3N A:NAD501 4.2 48.3 1.0
CE2 A:TYR146 4.2 19.1 1.0
CG A:TYR146 4.4 13.5 1.0
C5 A:TCL502 4.4 10.6 0.8
N A:PRO191 4.5 26.3 1.0
CD2 A:TYR146 4.5 39.5 1.0
CD2 A:PHE203 4.5 63.8 1.0
C5N A:NAD501 4.8 14.1 1.0
CZ A:PHE203 4.9 14.4 1.0
N7N A:NAD501 4.9 30.2 1.0
CD A:PRO191 5.0 29.6 1.0

Chlorine binding site 2 out of 6 in 1d8a

Go back to Chlorine Binding Sites List in 1d8a
Chlorine binding site 2 out of 6 in the E. Coli Enoyl Reductase/Nad+/Triclosan Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of E. Coli Enoyl Reductase/Nad+/Triclosan Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:35.5
occ:0.75
 CL15 A:TCL502 0.0 35.5 0.8
C11 A:TCL502 1.7 25.6 0.8
C12 A:TCL502 2.7 18.8 0.8
C10 A:TCL502 2.7 9.2 0.8
N A:ALA95 3.1 16.3 1.0
O A:ALA95 3.4 50.9 1.0
CD1 A:LEU100 3.4 59.1 1.0
O A:HOH513 3.6 30.2 1.0
C A:PHE94 3.7 47.8 1.0
CB A:ALA95 3.7 23.9 1.0
CA A:ALA95 3.8 32.1 1.0
CA A:PHE94 3.8 36.3 1.0
C9 A:TCL502 4.0 7.6 0.8
C A:ALA95 4.0 25.7 1.0
C13 A:TCL502 4.0 7.9 0.8
CD1 A:PHE94 4.3 17.4 1.0
C8 A:TCL502 4.5 12.0 0.8
CG A:MET159 4.7 46.1 1.0
N A:PHE94 4.7 45.0 1.0
O A:PHE94 4.7 30.4 1.0
SD A:MET159 4.7 40.9 1.0
CG A:LEU100 4.7 14.6 1.0
O A:HOH546 4.8 47.1 1.0
O A:GLY93 4.8 46.5 1.0
CG A:PHE94 4.8 24.7 1.0
CB A:PHE94 4.8 26.2 1.0
CE1 A:PHE94 4.9 49.7 1.0

Chlorine binding site 3 out of 6 in 1d8a

Go back to Chlorine Binding Sites List in 1d8a
Chlorine binding site 3 out of 6 in the E. Coli Enoyl Reductase/Nad+/Triclosan Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of E. Coli Enoyl Reductase/Nad+/Triclosan Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:22.0
occ:0.75
 CL16 A:TCL502 0.0 22.0 0.8
C9 A:TCL502 1.7 7.6 0.8
C10 A:TCL502 2.7 9.2 0.8
C8 A:TCL502 2.7 12.0 0.8
O7 A:TCL502 2.9 8.2 0.8
O A:GLY93 3.3 46.5 1.0
C2D A:NAD501 3.4 21.9 1.0
C3D A:NAD501 3.4 28.6 1.0
O5D A:NAD501 3.5 20.7 1.0
CB A:ALA196 3.5 37.8 1.0
O2D A:NAD501 3.6 21.7 1.0
O3 A:NAD501 3.9 61.9 1.0
C5B A:NAD501 3.9 13.2 1.0
C13 A:TCL502 4.0 7.9 0.8
C11 A:TCL502 4.0 25.6 0.8
C A:GLY93 4.1 15.3 1.0
PN A:NAD501 4.3 17.9 1.0
C5 A:TCL502 4.3 10.6 0.8
CA A:GLY93 4.3 62.9 1.0
O3D A:NAD501 4.4 22.9 1.0
N A:GLY93 4.5 10.9 1.0
C12 A:TCL502 4.5 18.8 0.8
C4D A:NAD501 4.5 50.3 1.0
C5D A:NAD501 4.5 22.5 1.0
O1N A:NAD501 4.6 24.2 1.0
O5B A:NAD501 4.6 35.3 1.0
O A:HOH546 4.8 47.1 1.0
O1A A:NAD501 4.8 47.1 1.0
PA A:NAD501 4.8 17.0 1.0
C1D A:NAD501 4.9 22.1 1.0
O17 A:TCL502 4.9 5.0 0.8
CA A:ALA196 5.0 46.7 1.0

Chlorine binding site 4 out of 6 in 1d8a

Go back to Chlorine Binding Sites List in 1d8a
Chlorine binding site 4 out of 6 in the E. Coli Enoyl Reductase/Nad+/Triclosan Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of E. Coli Enoyl Reductase/Nad+/Triclosan Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl504

b:16.4
occ:0.75
 CL14 B:TCL504 0.0 16.4 0.8
C2 B:TCL504 1.7 6.0 0.8
C3 B:TCL504 2.7 27.5 0.8
C1 B:TCL504 2.7 4.2 0.8
CB B:PRO191 3.5 20.9 1.0
CE2 B:PHE203 3.6 68.8 1.0
O7N B:NAD503 3.7 22.1 1.0
CE1 B:TYR146 3.7 40.7 1.0
CZ B:TYR146 3.8 28.2 1.0
CA B:PRO191 3.8 26.2 1.0
CG B:PRO191 3.8 33.6 1.0
C4 B:TCL504 3.9 8.7 0.8
C6 B:TCL504 4.0 7.6 0.8
OH B:TYR146 4.1 44.1 1.0
C4N B:NAD503 4.2 12.1 1.0
CD1 B:TYR146 4.2 26.4 1.0
C7N B:NAD503 4.2 14.4 1.0
CD2 B:PHE203 4.3 31.4 1.0
CE2 B:TYR146 4.3 33.7 1.0
SD B:MET206 4.3 0.0 1.0
C3N B:NAD503 4.4 13.9 1.0
N B:PRO191 4.4 19.9 1.0
C5 B:TCL504 4.5 12.4 0.8
CG B:TYR146 4.6 41.9 1.0
CZ B:PHE203 4.7 27.6 1.0
CD2 B:TYR146 4.7 34.1 1.0
CD B:PRO191 4.8 20.1 1.0

Chlorine binding site 5 out of 6 in 1d8a

Go back to Chlorine Binding Sites List in 1d8a
Chlorine binding site 5 out of 6 in the E. Coli Enoyl Reductase/Nad+/Triclosan Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of E. Coli Enoyl Reductase/Nad+/Triclosan Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl504

b:16.4
occ:0.75
 CL15 B:TCL504 0.0 16.4 0.8
C11 B:TCL504 1.7 15.1 0.8
C10 B:TCL504 2.7 24.5 0.8
C12 B:TCL504 2.7 48.0 0.8
O B:ALA95 3.3 31.6 1.0
N B:ALA95 3.4 33.4 1.0
CA B:PHE94 3.9 8.8 1.0
C9 B:TCL504 3.9 13.0 0.8
C13 B:TCL504 4.0 10.1 0.8
C B:PHE94 4.0 9.8 1.0
C B:ALA95 4.1 62.0 1.0
CA B:ALA95 4.1 13.2 1.0
CD2 B:LEU100 4.1 55.8 1.0
CB B:ALA95 4.2 18.9 1.0
CD1 B:PHE94 4.4 28.9 1.0
C8 B:TCL504 4.4 15.9 0.8
SD B:MET159 4.8 34.0 1.0
N B:PHE94 4.8 76.6 1.0
O B:GLY93 4.8 51.6 1.0
CG B:PHE94 4.8 6.0 1.0
CB B:PHE94 4.9 1.0 1.0
CG B:LEU100 5.0 18.2 1.0
CG B:MET159 5.0 23.8 1.0
CE1 B:PHE94 5.0 25.6 1.0

Chlorine binding site 6 out of 6 in 1d8a

Go back to Chlorine Binding Sites List in 1d8a
Chlorine binding site 6 out of 6 in the E. Coli Enoyl Reductase/Nad+/Triclosan Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of E. Coli Enoyl Reductase/Nad+/Triclosan Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl504

b:17.9
occ:0.75
 CL16 B:TCL504 0.0 17.9 0.8
C9 B:TCL504 1.7 13.0 0.8
C10 B:TCL504 2.7 24.5 0.8
C8 B:TCL504 2.7 15.9 0.8
O7 B:TCL504 2.9 15.7 0.8
O B:GLY93 3.5 51.6 1.0
C2D B:NAD503 3.5 17.3 1.0
O5D B:NAD503 3.5 19.6 1.0
C3D B:NAD503 3.5 16.2 1.0
CB B:ALA196 3.7 89.6 1.0
O2D B:NAD503 3.9 22.0 1.0
C11 B:TCL504 3.9 15.1 0.8
C13 B:TCL504 3.9 10.1 0.8
C B:GLY93 4.0 26.9 1.0
O3 B:NAD503 4.1 61.3 1.0
CA B:GLY93 4.1 24.9 1.0
C5B B:NAD503 4.2 31.3 1.0
C5 B:TCL504 4.2 12.4 0.8
N B:GLY93 4.4 20.9 1.0
PN B:NAD503 4.4 22.2 1.0
C12 B:TCL504 4.5 48.0 0.8
C5D B:NAD503 4.5 18.7 1.0
O3D B:NAD503 4.6 9.8 1.0
C4D B:NAD503 4.6 40.0 1.0
O1N B:NAD503 4.6 21.9 1.0
O5B B:NAD503 4.7 50.2 1.0
O17 B:TCL504 4.9 20.6 0.8
C1D B:NAD503 4.9 18.9 1.0
PA B:NAD503 5.0 21.3 1.0
C4 B:TCL504 5.0 8.7 0.8
O1A B:NAD503 5.0 0.0 1.0

Reference:

C.W.Levy, A.Roujeinikova, S.Sedelnikova, P.J.Baker, A.R.Stuitje, A.R.Slabas, D.W.Rice, J.B.Rafferty. Molecular Basis of Triclosan Activity. Nature V. 398 383 1999.
ISSN: ISSN 0028-0836
PubMed: 10201369
DOI: 10.1038/18803
Page generated: Fri Jul 19 21:32:53 2024

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