Chlorine in PDB 2qio: X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan

The structure of X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan, PDB code: 2qio was solved by G.M.Klein, B.D.Santarsiero, A.D.Mesecar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.44
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.367, 89.024, 186.049, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 22.3

Pages:

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

Binding sites:

The binding sites of Chlorine atom in the X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan (pdb code 2qio). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan, PDB code: 2qio:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in the X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:7.9 occ:1.00 CL14 A:TCL601 0.0 7.9 1.0 C2 A:TCL601 1.7 17.4 1.0 C3 A:TCL601 2.7 18.4 1.0 C1 A:TCL601 2.7 19.1 1.0 CZ A:TYR147 3.4 17.1 1.0 CE1 A:TYR147 3.5 14.8 1.0 OH A:TYR147 3.5 18.6 1.0 CB A:PRO192 3.7 16.6 1.0 O7N A:NAD501 3.7 23.7 1.0 CE2 A:TYR147 3.9 15.5 1.0 CE1 A:PHE204 3.9 32.9 1.0 C4 A:TCL601 4.0 18.0 1.0 CA A:PRO192 4.0 18.0 1.0 C6 A:TCL601 4.1 18.7 1.0 CD1 A:TYR147 4.1 16.1 1.0 CD2 A:TYR147 4.4 15.6 1.0 C7N A:NAD501 4.5 25.4 1.0 C4N A:NAD501 4.5 21.6 1.0 CZ A:PHE204 4.5 31.9 1.0 CG A:TYR147 4.5 14.8 1.0 C5 A:TCL601 4.6 20.7 1.0 N A:PRO192 4.6 17.1 1.0 CG A:PRO192 4.7 18.0 1.0 CG2 A:VAL201 4.7 58.1 1.0 C3N A:NAD501 4.7 23.5 1.0 CD A:PRO192 4.7 16.3 1.0 CG1 A:VAL201 4.9 59.1 1.0 CD1 A:PHE204 4.9 35.8 1.0

Chlorine binding site 2 out of 12 in the X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:11.6 occ:1.00 CL15 A:TCL601 0.0 11.6 1.0 C11 A:TCL601 1.7 19.6 1.0 C12 A:TCL601 2.7 21.1 1.0 C10 A:TCL601 2.7 21.4 1.0 O A:ALA97 3.1 20.3 1.0 N A:ALA97 3.1 19.2 1.0 CD1 A:LEU102 3.6 34.2 1.0 C A:ALA97 3.9 21.0 1.0 CA A:ALA97 3.9 20.5 1.0 C A:PHE96 4.0 18.8 1.0 CA A:PHE96 4.0 19.0 1.0 C13 A:TCL601 4.0 20.9 1.0 C9 A:TCL601 4.0 21.2 1.0 CB A:ALA97 4.1 18.6 1.0 CD1 A:PHE96 4.5 17.1 1.0 C8 A:TCL601 4.6 22.7 1.0 CG A:PHE96 4.7 17.6 1.0 O A:HOH672 4.8 34.9 1.0 CG A:LEU102 4.8 34.7 1.0 N A:PHE96 4.9 18.2 1.0 CE1 A:PHE96 4.9 18.8 1.0 CB A:PHE96 4.9 17.2 1.0

Chlorine binding site 3 out of 12 in the X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:20.2 occ:1.00 CL16 A:TCL601 0.0 20.2 1.0 C9 A:TCL601 1.7 21.2 1.0 C10 A:TCL601 2.7 21.4 1.0 C8 A:TCL601 2.8 22.7 1.0 O7 A:TCL601 3.0 22.9 1.0 OG A:SER197 3.4 36.3 1.0 CB A:SER197 3.4 40.6 1.0 O5D A:NAD501 3.5 22.3 1.0 C2D A:NAD501 3.5 20.0 1.0 O A:ALA95 3.6 19.3 1.0 C3D A:NAD501 3.6 19.4 1.0 CB A:ALA95 3.6 16.9 1.0 C5B A:NAD501 3.7 22.5 1.0 O A:HOH672 3.8 34.9 1.0 O2D A:NAD501 3.8 22.0 1.0 O3 A:NAD501 3.9 20.2 1.0 C A:ALA95 4.1 19.0 1.0 C11 A:TCL601 4.1 19.6 1.0 C13 A:TCL601 4.1 20.9 1.0 CA A:ALA95 4.2 19.4 1.0 N A:ALA95 4.4 19.2 1.0 PN A:NAD501 4.4 19.6 1.0 C5D A:NAD501 4.4 21.8 1.0 C5 A:TCL601 4.4 20.7 1.0 O5B A:NAD501 4.4 24.0 1.0 C4D A:NAD501 4.5 20.9 1.0 O3D A:NAD501 4.6 20.4 1.0 O1N A:NAD501 4.6 19.9 1.0 C12 A:TCL601 4.6 21.1 1.0 O1A A:NAD501 4.6 24.2 1.0 PA A:NAD501 4.7 20.6 1.0 C1D A:NAD501 4.9 20.1 1.0 C4B A:NAD501 4.9 21.5 1.0 CA A:SER197 4.9 41.1 1.0 O4B A:NAD501 5.0 22.4 1.0

Chlorine binding site 4 out of 12 in the X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:9.3 occ:1.00 CL14 B:TCL602 0.0 9.3 1.0 C2 B:TCL602 1.7 17.7 1.0 C3 B:TCL602 2.7 19.9 1.0 C1 B:TCL602 2.7 19.7 1.0 CZ B:TYR147 3.3 23.0 1.0 OH B:TYR147 3.5 22.5 1.0 CE1 B:TYR147 3.7 21.3 1.0 CE2 B:TYR147 3.7 22.6 1.0 O7N B:NAD502 3.9 21.5 1.0 CB B:PRO192 4.0 15.6 1.0 CG B:PRO192 4.0 19.1 1.0 C4 B:TCL602 4.0 20.7 1.0 CA B:PRO192 4.0 17.2 1.0 C6 B:TCL602 4.0 19.6 1.0 CE1 B:PHE204 4.1 30.8 1.0 CD1 B:TYR147 4.2 20.3 1.0 CD2 B:TYR147 4.2 23.7 1.0 CG2 B:VAL201 4.4 54.1 1.0 C4N B:NAD502 4.5 19.7 1.0 CG B:TYR147 4.5 22.8 1.0 CZ B:PHE204 4.5 32.4 1.0 C5 B:TCL602 4.5 22.0 1.0 C7N B:NAD502 4.6 21.8 1.0 N B:PRO192 4.6 18.5 1.0 CG1 B:VAL201 4.7 53.7 1.0 C3N B:NAD502 4.8 21.5 1.0 CD B:PRO192 4.9 16.8 1.0 CB B:VAL201 5.0 54.8 1.0

Chlorine binding site 5 out of 12 in the X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:7.3 occ:1.00 CL15 B:TCL602 0.0 7.3 1.0 C11 B:TCL602 1.7 16.8 1.0 C12 B:TCL602 2.7 18.4 1.0 C10 B:TCL602 2.7 19.7 1.0 O B:ALA97 3.1 26.6 1.0 N B:ALA97 3.2 24.2 1.0 C B:ALA97 3.9 25.4 1.0 CE B:MET160 3.9 24.3 1.0 CA B:ALA97 3.9 25.2 1.0 CD1 B:LEU102 3.9 28.6 1.0 C B:PHE96 4.0 23.5 1.0 CA B:PHE96 4.0 22.8 1.0 C13 B:TCL602 4.0 19.5 1.0 CB B:ALA97 4.0 21.6 1.0 C9 B:TCL602 4.0 18.8 1.0 CD1 B:PHE96 4.5 25.2 1.0 C8 B:TCL602 4.6 20.4 1.0 CG B:PHE96 4.8 26.3 1.0 O B:HOH657 4.8 33.9 1.0 CE1 B:PHE96 4.9 27.7 1.0 N B:PHE96 4.9 22.4 1.0 CB B:PHE96 5.0 23.4 1.0 CG B:LEU102 5.0 31.9 1.0

Chlorine binding site 6 out of 12 in the X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:14.4 occ:1.00 CL16 B:TCL602 0.0 14.4 1.0 C9 B:TCL602 1.7 18.8 1.0 C10 B:TCL602 2.7 19.7 1.0 C8 B:TCL602 2.8 20.4 1.0 OG B:SER197 3.0 37.4 1.0 O7 B:TCL602 3.0 21.3 1.0 CB B:ALA95 3.5 18.8 1.0 C2D B:NAD502 3.5 20.6 1.0 O5D B:NAD502 3.5 26.0 1.0 C3D B:NAD502 3.5 21.3 1.0 O B:ALA95 3.6 20.8 1.0 C5B B:NAD502 3.7 22.4 1.0 O2D B:NAD502 3.7 22.4 1.0 CB B:SER197 3.9 39.9 1.0 O B:HOH657 3.9 33.9 1.0 C B:ALA95 4.0 21.4 1.0 O3 B:NAD502 4.0 22.8 1.0 C11 B:TCL602 4.1 16.8 1.0 CA B:ALA95 4.1 20.6 1.0 C13 B:TCL602 4.1 19.5 1.0 N B:ALA95 4.2 20.7 1.0 C5D B:NAD502 4.4 23.0 1.0 PN B:NAD502 4.4 25.3 1.0 C5 B:TCL602 4.4 22.0 1.0 C4D B:NAD502 4.5 23.0 1.0 O5B B:NAD502 4.5 23.4 1.0 O3D B:NAD502 4.5 20.3 1.0 C12 B:TCL602 4.6 18.4 1.0 O1N B:NAD502 4.6 25.5 1.0 O1A B:NAD502 4.7 23.3 1.0 PA B:NAD502 4.8 22.5 1.0 C1D B:NAD502 4.9 20.5 1.0 N B:PHE96 4.9 22.4 1.0 C4B B:NAD502 4.9 23.1 1.0 O17 B:TCL602 5.0 21.0 1.0

Chlorine binding site 7 out of 12 in the X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl603 b:4.8 occ:1.00 CL14 C:TCL603 0.0 4.8 1.0 C2 C:TCL603 1.7 14.1 1.0 C3 C:TCL603 2.7 16.6 1.0 C1 C:TCL603 2.7 16.6 1.0 CZ C:TYR147 3.3 18.8 1.0 OH C:TYR147 3.6 19.6 1.0 CE1 C:TYR147 3.6 18.9 1.0 CE2 C:TYR147 3.6 18.3 1.0 O7N C:NAD503 3.7 15.8 1.0 CG C:PRO192 4.0 20.4 1.0 CE1 C:PHE204 4.0 25.2 1.0 O C:HOH658 4.0 35.6 1.0 C4 C:TCL603 4.0 18.8 1.0 C6 C:TCL603 4.1 18.7 1.0 CA C:PRO192 4.1 18.8 1.0 CB C:PRO192 4.1 17.0 1.0 CD1 C:TYR147 4.1 18.3 1.0 CD2 C:TYR147 4.2 18.1 1.0 C4N C:NAD503 4.4 15.6 1.0 CZ C:PHE204 4.4 25.0 1.0 CG C:TYR147 4.4 19.3 1.0 C7N C:NAD503 4.4 16.9 1.0 C5 C:TCL603 4.6 19.7 1.0 N C:PRO192 4.6 18.2 1.0 C3N C:NAD503 4.7 15.5 1.0 CG2 C:VAL201 4.7 35.4 1.0 CD C:PRO192 4.9 17.4 1.0

Chlorine binding site 8 out of 12 in the X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl603 b:15.7 occ:1.00 CL15 C:TCL603 0.0 15.7 1.0 C11 C:TCL603 1.7 21.2 1.0 C12 C:TCL603 2.7 22.3 1.0 C10 C:TCL603 2.7 21.2 1.0 O C:ALA97 2.9 25.3 1.0 N C:ALA97 3.1 22.6 1.0 CA C:ALA97 3.7 24.3 1.0 C C:ALA97 3.7 25.8 1.0 CB C:ALA97 3.7 24.6 1.0 CD1 C:LEU102 3.8 43.7 1.0 C C:PHE96 3.9 22.2 1.0 CA C:PHE96 4.0 22.6 1.0 C13 C:TCL603 4.0 18.5 1.0 C9 C:TCL603 4.1 19.3 1.0 CD1 C:PHE96 4.5 23.6 1.0 C8 C:TCL603 4.6 19.1 1.0 CG C:LEU102 4.7 44.4 1.0 CG C:MET160 4.8 29.3 1.0 CG C:PHE96 4.8 23.6 1.0 N C:PHE96 4.8 22.7 1.0 O C:PHE96 4.9 21.2 1.0 CE1 C:PHE96 4.9 24.2 1.0 O C:HOH644 4.9 29.7 1.0 CB C:PHE96 5.0 23.3 1.0 CD2 C:LEU102 5.0 42.2 1.0

Chlorine binding site 9 out of 12 in the X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl603 b:13.6 occ:1.00 CL16 C:TCL603 0.0 13.6 1.0 C9 C:TCL603 1.7 19.3 1.0 C10 C:TCL603 2.7 21.2 1.0 C8 C:TCL603 2.8 19.1 1.0 O7 C:TCL603 3.1 17.5 1.0 OG C:SER197 3.3 28.3 1.0 O C:ALA95 3.4 23.4 1.0 CB C:ALA95 3.4 21.2 1.0 CB C:SER197 3.4 29.4 1.0 O C:HOH644 3.5 29.7 1.0 C3D C:NAD503 3.5 19.4 1.0 C2D C:NAD503 3.6 18.8 1.0 O5D C:NAD503 3.7 20.6 1.0 C5B C:NAD503 3.8 19.0 1.0 O2D C:NAD503 3.8 20.5 1.0 C C:ALA95 3.8 22.9 1.0 CA C:ALA95 4.0 22.4 1.0 C11 C:TCL603 4.1 21.2 1.0 C13 C:TCL603 4.1 18.5 1.0 N C:ALA95 4.1 21.5 1.0 O3 C:NAD503 4.2 19.2 1.0 O3D C:NAD503 4.4 19.5 1.0 C5 C:TCL603 4.5 19.7 1.0 C5D C:NAD503 4.5 20.6 1.0 C4D C:NAD503 4.6 21.4 1.0 PN C:NAD503 4.6 19.4 1.0 C12 C:TCL603 4.6 22.3 1.0 O5B C:NAD503 4.7 20.3 1.0 N C:PHE96 4.7 22.7 1.0 O1A C:NAD503 4.8 21.7 1.0 O1N C:NAD503 4.8 17.5 1.0 O4B C:NAD503 4.9 19.3 1.0 C4B C:NAD503 4.9 18.4 1.0 PA C:NAD503 4.9 18.6 1.0 CA C:SER197 4.9 30.1 1.0 C C:ILE94 5.0 22.0 1.0

Chlorine binding site 10 out of 12 in the X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase From Bacillus Anthracis with Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl604 b:7.0 occ:1.00 CL14 D:TCL604 0.0 7.0 1.0 C2 D:TCL604 1.7 16.6 1.0 C1 D:TCL604 2.7 19.9 1.0 C3 D:TCL604 2.7 20.0 1.0 CZ D:TYR147 3.3 19.7 1.0 CE1 D:TYR147 3.5 19.3 1.0 OH D:TYR147 3.6 19.4 1.0 CE2 D:TYR147 3.8 17.4 1.0 O7N D:NAD504 3.8 26.5 1.0 CE1 D:PHE204 4.0 43.7 1.0 CG D:PRO192 4.0 23.7 1.0 C6 D:TCL604 4.0 22.2 1.0 CA D:PRO192 4.0 21.9 1.0 CB D:PRO192 4.0 20.8 1.0 C4 D:TCL604 4.1 22.6 1.0 CD1 D:TYR147 4.1 18.6 1.0 CD2 D:TYR147 4.3 19.2 1.0 CG2 D:VAL201 4.4 61.4 1.0 C4N D:NAD504 4.4 25.1 1.0 CZ D:PHE204 4.4 43.4 1.0 CG1 D:VAL201 4.5 61.9 1.0 CG D:TYR147 4.5 17.3 1.0 C7N D:NAD504 4.6 25.4 1.0 C5 D:TCL604 4.6 24.4 1.0 N D:PRO192 4.7 19.7 1.0 C3N D:NAD504 4.7 24.8 1.0 CB D:VAL201 4.8 61.9 1.0 CD D:PRO192 4.9 19.3 1.0

S.K.Tipparaju, D.C.Mulhearn, G.M.Klein, Y.Chen, S.Tapadar, M.H.Bishop, S.Yang, J.Chen, M.Ghassemi, B.D.Santarsiero, J.L.Cook, M.Johlfs, A.D.Mesecar, M.E.Johnson, A.P.Kozikowski. Design and Synthesis of Aryl Ether Inhibitors of the Bacillus Anthracis Enoyl-Acp Reductase. Chemmedchem V. 3 1250 2008.
ISSN: ISSN 1860-7179
PubMed: 18663709
DOI: 10.1002/CMDC.200800047