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Chlorine in PDB 1c14: Crystal Structure of E Coli Enoyl Reductase-Nad+-Triclosan Complex

Enzymatic activity of Crystal Structure of E Coli Enoyl Reductase-Nad+-Triclosan Complex

All present enzymatic activity of Crystal Structure of E Coli Enoyl Reductase-Nad+-Triclosan Complex:
1.3.1.9;

Protein crystallography data

The structure of Crystal Structure of E Coli Enoyl Reductase-Nad+-Triclosan Complex, PDB code: 1c14 was solved by X.Qiu, C.Janson, R.Court, M.Smyth, D.Payne, S.Abdel-Meguid, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 7.00 / 2.00
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 79.000, 79.000, 328.750, 90.00, 90.00, 120.00
R / Rfree (%) 19.9 / 26.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of E Coli Enoyl Reductase-Nad+-Triclosan Complex (pdb code 1c14). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of E Coli Enoyl Reductase-Nad+-Triclosan Complex, PDB code: 1c14:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 1c14

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Chlorine binding site 1 out of 6 in the Crystal Structure of 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 Crystal Structure of E Coli Enoyl Reductase-Nad+-Triclosan Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:9.1
occ:1.00
 CL14 A:TCL502 0.0 9.1 1.0
C2 A:TCL502 1.7 21.8 1.0
C3 A:TCL502 2.7 28.0 1.0
C1 A:TCL502 2.7 27.3 1.0
CZ A:TYR146 3.5 16.6 1.0
CE1 A:TYR146 3.5 15.9 1.0
CE1 A:PHE203 3.6 34.5 1.0
O7N A:NAD501 3.7 19.4 1.0
CB A:PRO191 3.8 20.5 1.0
OH A:TYR146 3.8 22.3 1.0
CE2 A:TYR146 3.9 16.8 1.0
CD1 A:TYR146 3.9 16.2 1.0
C4 A:TCL502 4.0 29.1 1.0
C6 A:TCL502 4.0 25.9 1.0
CA A:PRO191 4.1 22.4 1.0
SD A:MET206 4.1 52.2 1.0
CD1 A:ILE200 4.2 34.2 1.0
CD2 A:TYR146 4.3 14.1 1.0
CG A:TYR146 4.3 11.4 1.0
CD1 A:PHE203 4.4 34.9 1.0
C7N A:NAD501 4.4 16.8 1.0
C4N A:NAD501 4.5 15.8 1.0
CZ A:PHE203 4.5 34.7 1.0
C5 A:TCL502 4.5 24.7 1.0
C3N A:NAD501 4.6 17.3 1.0
N A:PRO191 4.8 18.9 1.0
CG A:PRO191 4.8 22.0 1.0
CD A:PRO191 4.9 18.7 1.0

Chlorine binding site 2 out of 6 in 1c14

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Chlorine binding site 2 out of 6 in the Crystal Structure of 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 Crystal Structure of E Coli Enoyl Reductase-Nad+-Triclosan Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:9.2
occ:1.00
 CL15 A:TCL502 0.0 9.2 1.0
C11 A:TCL502 1.7 21.5 1.0
C10 A:TCL502 2.7 16.9 1.0
C12 A:TCL502 2.7 21.2 1.0
N A:ALA95 3.2 15.7 1.0
O A:ALA95 3.2 20.4 1.0
CB A:ALA95 3.7 16.2 1.0
CA A:ALA95 3.8 17.4 1.0
C A:PHE94 3.9 17.5 1.0
O A:HOH2085 3.9 30.4 1.0
C A:ALA95 3.9 20.8 1.0
CA A:PHE94 4.0 15.4 1.0
C9 A:TCL502 4.0 16.2 1.0
C13 A:TCL502 4.0 21.5 1.0
O A:HOH2106 4.2 27.8 1.0
SD A:MET159 4.5 19.8 1.0
C8 A:TCL502 4.5 22.9 1.0
CD1 A:PHE94 4.6 16.3 1.0
CG A:MET159 4.6 15.9 1.0
CG A:LEU100 4.7 33.4 1.0
CD1 A:LEU100 4.7 36.5 1.0
N A:PHE94 4.8 15.1 1.0
O A:PHE94 4.9 21.4 1.0

Chlorine binding site 3 out of 6 in 1c14

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Chlorine binding site 3 out of 6 in the Crystal Structure of 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 Crystal Structure of E Coli Enoyl Reductase-Nad+-Triclosan Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:2.0
occ:1.00
 CL16 A:TCL502 0.0 2.0 1.0
C9 A:TCL502 1.7 16.2 1.0
C10 A:TCL502 2.7 16.9 1.0
C8 A:TCL502 2.7 22.9 1.0
O7 A:TCL502 3.0 25.0 1.0
CB A:ALA196 3.2 33.9 1.0
O A:GLY93 3.5 14.1 1.0
C2D A:NAD501 3.6 16.1 1.0
C3D A:NAD501 3.6 15.1 1.0
O5D A:NAD501 3.7 14.0 1.0
O2D A:NAD501 3.8 17.5 1.0
C A:GLY93 3.8 13.1 1.0
CA A:GLY93 3.9 12.5 1.0
C11 A:TCL502 4.0 21.5 1.0
C5B A:NAD501 4.0 20.3 1.0
C13 A:TCL502 4.1 21.5 1.0
N A:GLY93 4.1 15.8 1.0
O3 A:NAD501 4.2 18.3 1.0
C5 A:TCL502 4.3 24.7 1.0
O3D A:NAD501 4.5 15.8 1.0
PN A:NAD501 4.5 15.4 1.0
C5D A:NAD501 4.6 12.9 1.0
C12 A:TCL502 4.6 21.2 1.0
O1N A:NAD501 4.6 15.5 1.0
C4D A:NAD501 4.6 13.5 1.0
CA A:ALA196 4.6 36.3 1.0
N A:PHE94 4.8 15.1 1.0
O5B A:NAD501 4.9 23.1 1.0
O A:HOH2161 5.0 43.6 1.0
C1D A:NAD501 5.0 16.1 1.0

Chlorine binding site 4 out of 6 in 1c14

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Chlorine binding site 4 out of 6 in the Crystal Structure of 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 Crystal Structure of E Coli Enoyl Reductase-Nad+-Triclosan Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1502

b:2.0
occ:1.00
 CL14 B:TCL1502 0.0 2.0 1.0
C2 B:TCL1502 1.7 11.1 1.0
C1 B:TCL1502 2.7 13.6 1.0
C3 B:TCL1502 2.7 20.3 1.0
CE B:MET1206 3.5 53.8 1.0
CZ B:TYR1146 3.6 12.7 1.0
CE1 B:PHE1203 3.6 31.2 1.0
CE1 B:TYR1146 3.6 9.5 1.0
CB B:PRO1191 3.7 16.6 1.0
CA B:PRO1191 3.9 14.8 1.0
CE2 B:TYR1146 3.9 3.9 1.0
CD1 B:TYR1146 3.9 6.1 1.0
O7N B:NAD1501 3.9 15.6 1.0
OH B:TYR1146 4.0 15.2 1.0
C6 B:TCL1502 4.0 19.6 1.0
C4 B:TCL1502 4.0 22.3 1.0
CD2 B:TYR1146 4.2 7.5 1.0
CG B:TYR1146 4.3 9.4 1.0
CD1 B:ILE1200 4.3 39.9 1.0
C4N B:NAD1501 4.4 3.7 1.0
CZ B:PHE1203 4.4 29.4 1.0
CD1 B:PHE1203 4.4 33.3 1.0
N B:PRO1191 4.5 15.0 1.0
C7N B:NAD1501 4.5 15.3 1.0
C5 B:TCL1502 4.5 22.3 1.0
CD B:PRO1191 4.6 17.9 1.0
SD B:MET1206 4.6 55.7 1.0
C3N B:NAD1501 4.7 13.1 1.0
CG B:PRO1191 4.8 15.8 1.0

Chlorine binding site 5 out of 6 in 1c14

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Chlorine binding site 5 out of 6 in the Crystal Structure of 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 Crystal Structure of E Coli Enoyl Reductase-Nad+-Triclosan Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1502

b:6.7
occ:1.00
 CL15 B:TCL1502 0.0 6.7 1.0
C11 B:TCL1502 1.7 21.2 1.0
C10 B:TCL1502 2.7 24.2 1.0
C12 B:TCL1502 2.7 21.4 1.0
N B:ALA1095 3.3 16.5 1.0
O B:ALA1095 3.5 20.1 1.0
CB B:ALA1095 3.7 19.4 1.0
CA B:ALA1095 4.0 17.7 1.0
C9 B:TCL1502 4.0 27.9 1.0
C13 B:TCL1502 4.0 27.0 1.0
C B:PHE1094 4.1 15.3 1.0
C B:ALA1095 4.1 20.9 1.0
CA B:PHE1094 4.2 14.6 1.0
CG B:LEU1100 4.3 22.9 1.0
CG B:MET1159 4.4 17.9 1.0
C8 B:TCL1502 4.5 29.1 1.0
SD B:MET1159 4.6 24.9 1.0
CD2 B:LEU1100 4.7 25.6 1.0
N B:PHE1094 4.9 15.9 1.0
CD1 B:LEU1100 4.9 28.7 1.0
CD1 B:PHE1094 5.0 18.6 1.0

Chlorine binding site 6 out of 6 in 1c14

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Chlorine binding site 6 out of 6 in the Crystal Structure of 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 Crystal Structure of E Coli Enoyl Reductase-Nad+-Triclosan Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1502

b:13.7
occ:1.00
 CL16 B:TCL1502 0.0 13.7 1.0
C9 B:TCL1502 1.7 27.9 1.0
C10 B:TCL1502 2.7 24.2 1.0
C8 B:TCL1502 2.8 29.1 1.0
O7 B:TCL1502 3.1 29.7 1.0
O B:GLY1093 3.4 16.9 1.0
C3D B:NAD1501 3.4 7.8 1.0
C2D B:NAD1501 3.4 12.4 1.0
CB B:ALA1196 3.4 39.5 1.0
O2D B:NAD1501 3.5 11.8 1.0
CA B:GLY1093 3.6 12.5 1.0
O5D B:NAD1501 3.6 20.4 1.0
C B:GLY1093 3.7 15.4 1.0
N B:GLY1093 3.9 9.8 1.0
C11 B:TCL1502 4.0 21.2 1.0
C5B B:NAD1501 4.1 11.9 1.0
C13 B:TCL1502 4.1 27.0 1.0
O3D B:NAD1501 4.2 16.6 1.0
O B:HOH2091 4.3 26.0 1.0
C5 B:TCL1502 4.4 22.3 1.0
O3 B:NAD1501 4.4 19.8 1.0
C5D B:NAD1501 4.5 14.2 1.0
C4D B:NAD1501 4.5 9.8 1.0
C12 B:TCL1502 4.6 21.4 1.0
PN B:NAD1501 4.6 15.9 1.0
N B:PHE1094 4.6 15.9 1.0
O1N B:NAD1501 4.7 12.0 1.0
O17 B:TCL1502 4.9 23.5 1.0
C B:ILE1092 4.9 13.6 1.0
C1D B:NAD1501 4.9 13.3 1.0
CA B:ALA1196 4.9 38.2 1.0

Reference:

X.Qiu, C.A.Janson, R.I.Court, M.G.Smyth, D.J.Payne, S.S.Abdel-Meguid. Molecular Basis For Triclosan Activity Involves A Flipping Loop in the Active Site. Protein Sci. V. 8 2529 1999.
ISSN: ISSN 0961-8368
PubMed: 10595560
Page generated: Thu Jul 10 16:22:51 2025

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