Chlorine in PDB 1qsg: Crystal Structure of Enoyl Reductase Inhibition By Triclosan

All present enzymatic activity of Crystal Structure of Enoyl Reductase Inhibition By Triclosan:
1.3.1.9;

The structure of Crystal Structure of Enoyl Reductase Inhibition By Triclosan, PDB code: 1qsg was solved by M.J.Stewart, S.Parikh, G.Xiao, P.J.Tonge, C.Kisker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.75
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	73.733, 82.077, 84.177, 89.54, 87.43, 77.77
R / Rfree (%)	17.2 / 21.5

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 24;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Enoyl Reductase Inhibition By Triclosan (pdb code 1qsg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 24 binding sites of Chlorine where determined in the Crystal Structure of Enoyl Reductase Inhibition By Triclosan, PDB code: 1qsg:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 24 in the Crystal Structure of Enoyl Reductase Inhibition By 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 Enoyl Reductase Inhibition By Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1302 b:19.0 occ:1.00 CL14 A:TCL1302 0.0 19.0 1.0 C2 A:TCL1302 1.7 16.9 1.0 C1 A:TCL1302 2.7 18.1 1.0 C3 A:TCL1302 2.7 16.6 1.0 CZ A:TYR146 3.5 19.5 1.0 O7N A:NAD1301 3.6 14.8 1.0 CE1 A:TYR146 3.6 18.3 1.0 CE2 A:TYR146 3.7 21.2 1.0 CD1 A:TYR146 3.8 14.8 1.0 CE1 A:PHE203 3.9 20.0 1.0 CD2 A:TYR146 4.0 16.5 1.0 C4 A:TCL1302 4.0 17.7 1.0 C6 A:TCL1302 4.0 18.6 1.0 C4N A:NAD1301 4.0 17.1 1.0 OH A:TYR146 4.0 25.2 1.0 CG A:TYR146 4.1 13.2 1.0 CE A:MET206 4.1 28.2 1.0 CB A:PRO191 4.2 18.7 1.0 CA A:PRO191 4.2 16.0 1.0 C7N A:NAD1301 4.3 16.5 1.0 C3N A:NAD1301 4.4 12.8 1.0 C5 A:TCL1302 4.5 19.4 1.0 CD1 A:ILE200 4.6 29.2 1.0 CD1 A:PHE203 4.7 16.4 1.0 C5N A:NAD1301 4.8 12.7 1.0 CZ A:PHE203 4.8 18.6 1.0 N A:PRO191 4.8 17.8 1.0

Chlorine binding site 2 out of 24 in the Crystal Structure of Enoyl Reductase Inhibition By 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 Enoyl Reductase Inhibition By Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1302 b:26.5 occ:1.00 CL15 A:TCL1302 0.0 26.5 1.0 C11 A:TCL1302 1.8 23.0 1.0 C12 A:TCL1302 2.7 22.4 1.0 C10 A:TCL1302 2.7 21.3 1.0 N A:ALA95 3.3 18.2 1.0 O A:ALA95 3.5 17.6 1.0 CD1 A:LEU100 3.5 29.6 1.0 O A:HOH1383 3.7 36.3 1.0 O A:HOH1376 3.8 28.2 1.0 O A:HOH1370 3.9 25.2 1.0 CB A:ALA95 3.9 20.7 1.0 C A:PHE94 4.0 19.4 1.0 C13 A:TCL1302 4.0 19.8 1.0 C9 A:TCL1302 4.0 21.9 1.0 CA A:ALA95 4.1 17.6 1.0 CA A:PHE94 4.1 16.8 1.0 C A:ALA95 4.2 19.0 1.0 CG A:MET159 4.3 21.3 1.0 SD A:MET159 4.4 19.4 1.0 C8 A:TCL1302 4.5 17.7 1.0 CG A:LEU100 4.6 28.4 1.0 O A:HOH1488 4.7 51.9 1.0 N A:PHE94 4.7 15.2 1.0 CD2 A:LEU100 4.8 30.7 1.0 O A:PHE94 5.0 18.8 1.0

Chlorine binding site 3 out of 24 in the Crystal Structure of Enoyl Reductase Inhibition By 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 Enoyl Reductase Inhibition By Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1302 b:25.8 occ:1.00 CL16 A:TCL1302 0.0 25.8 1.0 C9 A:TCL1302 1.7 21.9 1.0 C8 A:TCL1302 2.7 17.7 1.0 C10 A:TCL1302 2.7 21.3 1.0 O7 A:TCL1302 3.0 18.8 1.0 O A:GLY93 3.4 19.8 1.0 C2D A:NAD1301 3.4 14.8 1.0 CB A:ALA196 3.5 18.2 1.0 C3D A:NAD1301 3.5 17.4 1.0 O2D A:NAD1301 3.6 13.7 1.0 C A:GLY93 3.7 14.8 1.0 CA A:GLY93 3.7 19.3 1.0 O5D A:NAD1301 3.8 17.3 1.0 N A:GLY93 3.9 17.2 1.0 C13 A:TCL1302 4.0 19.8 1.0 C11 A:TCL1302 4.0 23.0 1.0 O A:HOH1380 4.1 29.4 1.0 C5B A:NAD1301 4.2 15.9 1.0 C5 A:TCL1302 4.4 19.4 1.0 O3D A:NAD1301 4.5 17.2 1.0 C12 A:TCL1302 4.5 22.4 1.0 O3 A:NAD1301 4.5 18.2 1.0 C4D A:NAD1301 4.6 17.7 1.0 C5D A:NAD1301 4.6 16.0 1.0 N A:PHE94 4.6 15.2 1.0 PN A:NAD1301 4.8 18.3 1.0 C A:ILE92 4.8 13.8 1.0 O17 A:TCL1302 4.9 19.8 1.0 C1D A:NAD1301 4.9 15.7 1.0

Chlorine binding site 4 out of 24 in the Crystal Structure of Enoyl Reductase Inhibition By 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 Enoyl Reductase Inhibition By Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1305 b:29.6 occ:1.00 CL14 B:TCL1305 0.0 29.6 1.0 C2 B:TCL1305 1.7 28.2 1.0 C3 B:TCL1305 2.7 29.6 1.0 C1 B:TCL1305 2.7 25.8 1.0 O7N B:NAD1304 3.5 23.7 1.0 CZ B:TYR146 3.5 31.6 1.0 CE1 B:TYR146 3.5 26.4 1.0 CD1 B:TYR146 3.9 22.9 1.0 CE2 B:TYR146 3.9 28.0 1.0 OH B:TYR146 3.9 35.8 1.0 CE1 B:PHE203 3.9 38.6 1.0 CD1 B:ILE200 4.0 42.9 1.0 C4 B:TCL1305 4.0 28.0 1.0 C6 B:TCL1305 4.0 27.4 1.0 C4N B:NAD1304 4.2 26.0 1.0 CB B:PRO191 4.2 23.1 1.0 C7N B:NAD1304 4.2 26.9 1.0 CA B:PRO191 4.2 24.0 1.0 CE B:MET206 4.3 54.9 1.0 CD2 B:TYR146 4.3 22.9 1.0 CG B:TYR146 4.3 23.1 1.0 C3N B:NAD1304 4.4 24.4 1.0 CD1 B:PHE203 4.4 39.9 1.0 C5 B:TCL1305 4.5 29.7 1.0 N B:PRO191 4.9 21.9 1.0

Chlorine binding site 5 out of 24 in the Crystal Structure of Enoyl Reductase Inhibition By 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 Enoyl Reductase Inhibition By Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1305 b:33.9 occ:1.00 CL15 B:TCL1305 0.0 33.9 1.0 C11 B:TCL1305 1.8 31.3 1.0 C12 B:TCL1305 2.7 32.7 1.0 C10 B:TCL1305 2.7 31.7 1.0 N B:ALA95 3.4 21.4 1.0 O B:HOH1450 3.5 39.0 1.0 O B:ALA95 3.5 23.1 1.0 CD1 B:LEU100 3.8 31.0 1.0 C13 B:TCL1305 4.0 31.5 1.0 C9 B:TCL1305 4.0 30.9 1.0 CA B:PHE94 4.0 20.0 1.0 C B:PHE94 4.1 23.6 1.0 CA B:ALA95 4.3 21.0 1.0 C B:ALA95 4.4 21.6 1.0 CB B:ALA95 4.4 21.4 1.0 CD1 B:PHE94 4.5 24.4 1.0 C8 B:TCL1305 4.5 30.8 1.0 O B:HOH1463 4.7 38.5 1.0 N B:PHE94 4.9 22.5 1.0 O B:GLY93 4.9 22.7 1.0 CG B:PHE94 5.0 23.0 1.0

Chlorine binding site 6 out of 24 in the Crystal Structure of Enoyl Reductase Inhibition By 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 Enoyl Reductase Inhibition By Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1305 b:35.7 occ:1.00 CL16 B:TCL1305 0.0 35.7 1.0 C9 B:TCL1305 1.7 30.9 1.0 C10 B:TCL1305 2.7 31.7 1.0 C8 B:TCL1305 2.7 30.8 1.0 O7 B:TCL1305 3.0 28.9 1.0 O B:GLY93 3.4 22.7 1.0 C2D B:NAD1304 3.4 24.3 1.0 C3D B:NAD1304 3.5 25.7 1.0 CB B:ALA196 3.5 32.3 1.0 O2D B:NAD1304 3.7 24.1 1.0 O5D B:NAD1304 3.8 27.8 1.0 C B:GLY93 3.8 23.9 1.0 CA B:GLY93 3.8 24.1 1.0 C5B B:NAD1304 3.9 29.1 1.0 N B:GLY93 3.9 21.6 1.0 C13 B:TCL1305 4.0 31.5 1.0 C11 B:TCL1305 4.0 31.3 1.0 O B:HOH1463 4.2 38.5 1.0 O3 B:NAD1304 4.3 29.2 1.0 C5 B:TCL1305 4.4 29.7 1.0 O3D B:NAD1304 4.4 26.4 1.0 C12 B:TCL1305 4.5 32.7 1.0 C4D B:NAD1304 4.6 24.4 1.0 PN B:NAD1304 4.7 26.2 1.0 C5D B:NAD1304 4.7 25.4 1.0 N B:PHE94 4.8 22.5 1.0 O5B B:NAD1304 4.8 28.4 1.0 O17 B:TCL1305 4.9 24.8 1.0 O4B B:NAD1304 4.9 28.8 1.0 C1D B:NAD1304 4.9 24.6 1.0 C B:ILE92 4.9 24.9 1.0 O1N B:NAD1304 4.9 27.0 1.0 CA B:ALA196 5.0 32.7 1.0

Chlorine binding site 7 out of 24 in the Crystal Structure of Enoyl Reductase Inhibition By 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 Enoyl Reductase Inhibition By Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1308 b:34.6 occ:1.00 CL14 C:TCL1308 0.0 34.6 1.0 C2 C:TCL1308 1.7 35.6 1.0 C3 C:TCL1308 2.7 35.0 1.0 C1 C:TCL1308 2.7 32.5 1.0 CZ C:TYR146 3.5 29.1 1.0 CE1 C:TYR146 3.5 25.1 1.0 O7N C:NAD1307 3.6 29.7 1.0 OH C:TYR146 3.8 36.1 1.0 CE2 C:TYR146 3.9 25.8 1.0 CE1 C:PHE203 3.9 36.4 1.0 CD1 C:TYR146 4.0 24.3 1.0 C6 C:TCL1308 4.0 34.1 1.0 C4 C:TCL1308 4.0 34.2 1.0 CB C:PRO191 4.2 26.4 1.0 C4N C:NAD1307 4.2 29.4 1.0 CD2 C:TYR146 4.2 25.2 1.0 C7N C:NAD1307 4.3 32.6 1.0 CA C:PRO191 4.3 25.5 1.0 CG C:TYR146 4.3 21.6 1.0 CD1 C:PHE203 4.4 40.0 1.0 C3N C:NAD1307 4.4 30.4 1.0 C5 C:TCL1308 4.5 34.3 1.0 CE C:MET206 4.6 60.4 1.0 SD C:MET206 4.9 65.2 1.0 CZ C:PHE203 5.0 37.0 1.0

Chlorine binding site 8 out of 24 in the Crystal Structure of Enoyl Reductase Inhibition By 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 Enoyl Reductase Inhibition By Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1308 b:37.5 occ:1.00 CL15 C:TCL1308 0.0 37.5 1.0 C11 C:TCL1308 1.8 39.4 1.0 C12 C:TCL1308 2.7 39.2 1.0 C10 C:TCL1308 2.7 37.4 1.0 O C:HOH1427 3.2 39.6 1.0 O C:ALA95 3.5 23.8 1.0 N C:ALA95 3.6 25.9 1.0 CD1 C:LEU100 3.9 33.6 1.0 C9 C:TCL1308 4.0 38.9 1.0 C13 C:TCL1308 4.0 37.5 1.0 CA C:PHE94 4.1 22.9 1.0 CD1 C:PHE94 4.2 22.2 1.0 C C:PHE94 4.2 22.7 1.0 C C:ALA95 4.4 24.7 1.0 CA C:ALA95 4.4 23.9 1.0 C8 C:TCL1308 4.5 36.7 1.0 CB C:ALA95 4.7 26.0 1.0 CE1 C:PHE94 4.8 29.4 1.0 CG C:PHE94 4.9 24.5 1.0 N C:PHE94 4.9 22.7 1.0 CB C:PHE94 5.0 22.7 1.0

Chlorine binding site 9 out of 24 in the Crystal Structure of Enoyl Reductase Inhibition By 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 Enoyl Reductase Inhibition By Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1308 b:41.0 occ:1.00 CL16 C:TCL1308 0.0 41.0 1.0 C9 C:TCL1308 1.7 38.9 1.0 C10 C:TCL1308 2.7 37.4 1.0 C8 C:TCL1308 2.7 36.7 1.0 O7 C:TCL1308 3.0 33.4 1.0 C2D C:NAD1307 3.4 22.5 1.0 CB C:ALA196 3.4 42.1 1.0 C3D C:NAD1307 3.5 26.8 1.0 O C:GLY93 3.5 21.5 1.0 O5D C:NAD1307 3.5 32.5 1.0 O2D C:NAD1307 3.7 23.2 1.0 C C:GLY93 3.9 22.2 1.0 C5B C:NAD1307 3.9 28.0 1.0 CA C:GLY93 3.9 23.6 1.0 C13 C:TCL1308 4.0 37.5 1.0 C11 C:TCL1308 4.0 39.4 1.0 N C:GLY93 4.0 22.7 1.0 O C:HOH1382 4.0 34.0 1.0 O3 C:NAD1307 4.2 28.9 1.0 C5 C:TCL1308 4.4 34.3 1.0 O3D C:NAD1307 4.5 22.1 1.0 C5D C:NAD1307 4.5 24.8 1.0 PN C:NAD1307 4.5 28.9 1.0 C4D C:NAD1307 4.5 25.0 1.0 C12 C:TCL1308 4.5 39.2 1.0 O1N C:NAD1307 4.8 31.4 1.0 O5B C:NAD1307 4.8 27.7 1.0 N C:PHE94 4.8 22.7 1.0 C1D C:NAD1307 4.9 25.7 1.0 O1A C:NAD1307 4.9 32.5 1.0 CA C:ALA196 5.0 43.8 1.0 O4B C:NAD1307 5.0 26.4 1.0

Chlorine binding site 10 out of 24 in the Crystal Structure of Enoyl Reductase Inhibition By 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 Enoyl Reductase Inhibition By Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1311 b:24.2 occ:1.00 CL14 D:TCL1311 0.0 24.2 1.0 C2 D:TCL1311 1.8 23.9 1.0 C3 D:TCL1311 2.7 20.5 1.0 C1 D:TCL1311 2.7 21.9 1.0 O7N D:NAD1310 3.6 21.6 1.0 CZ D:TYR146 3.6 26.2 1.0 CE1 D:TYR146 3.6 20.1 1.0 CE1 D:PHE203 3.8 31.9 1.0 CD1 D:TYR146 3.9 15.8 1.0 CE2 D:TYR146 3.9 20.2 1.0 C4 D:TCL1311 4.0 22.4 1.0 C6 D:TCL1311 4.0 23.0 1.0 OH D:TYR146 4.0 28.6 1.0 C4N D:NAD1310 4.2 18.7 1.0 C7N D:NAD1310 4.2 20.5 1.0 CD2 D:TYR146 4.2 17.3 1.0 CB D:PRO191 4.2 20.1 1.0 CG D:TYR146 4.2 16.0 1.0 CA D:PRO191 4.3 19.5 1.0 CE D:MET206 4.3 38.9 1.0 C3N D:NAD1310 4.4 19.5 1.0 CD1 D:ILE200 4.4 30.7 1.0 CD1 D:PHE203 4.4 28.7 1.0 C5 D:TCL1311 4.5 21.1 1.0 CZ D:PHE203 4.9 25.9 1.0 N D:PRO191 4.9 16.9 1.0

M.J.Stewart, S.Parikh, G.Xiao, P.J.Tonge, C.Kisker. Structural Basis and Mechanism of Enoyl Reductase Inhibition By Triclosan. J.Mol.Biol. V. 290 859 1999.
ISSN: ISSN 0022-2836
PubMed: 10398587
DOI: 10.1006/JMBI.1999.2907