Chlorine in PDB 3p9t: Smet-Triclosan Complex

The structure of Smet-Triclosan Complex, PDB code: 3p9t was solved by A.Hernandez, F.M.Ruiz, A.Romero, J.L.Martinez, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	82.44 / 2.02
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.216, 59.310, 84.583, 90.00, 102.94, 90.00
R / Rfree (%)	20.5 / 25.1

The binding sites of Chlorine atom in the Smet-Triclosan Complex (pdb code 3p9t). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Smet-Triclosan Complex, PDB code: 3p9t:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Smet-Triclosan Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Smet-Triclosan Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl221 b:37.9 occ:1.00 CL14 A:TCL221 0.0 37.9 1.0 C2 A:TCL221 1.8 40.5 1.0 C1 A:TCL221 2.7 42.1 1.0 C3 A:TCL221 2.7 41.8 1.0 CE A:MET140 3.3 31.8 1.0 CB A:VAL170 3.5 20.0 1.0 CE A:MET93 3.5 20.0 1.0 SD A:MET140 3.6 33.0 1.0 CG2 A:VAL170 3.6 20.2 1.0 O A:LEU166 3.7 20.1 1.0 CG1 A:VAL170 3.8 20.4 1.0 CA A:HIS167 3.8 21.4 1.0 C A:LEU166 4.0 20.5 1.0 C6 A:TCL221 4.0 45.1 1.0 C4 A:TCL221 4.0 43.8 1.0 N A:HIS167 4.0 21.1 1.0 CG A:LEU166 4.1 22.5 1.0 C5 A:TCL221 4.5 44.0 1.0 SD A:MET93 4.6 22.5 1.0 CB A:HIS167 4.6 22.3 1.0 CD2 A:LEU166 4.6 21.0 1.0 C A:HIS167 4.8 21.2 1.0 CB A:LEU166 4.8 20.7 1.0 O A:HIS167 4.8 21.2 1.0 CA A:VAL170 4.8 19.9 1.0

Chlorine binding site 2 out of 6 in the Smet-Triclosan Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Smet-Triclosan Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl221 b:53.1 occ:1.00 CL15 A:TCL221 0.0 53.1 1.0 C11 A:TCL221 1.8 50.9 1.0 CD2 A:LEU114 2.7 34.7 1.0 C10 A:TCL221 2.7 51.6 1.0 C12 A:TCL221 2.8 46.9 1.0 SD A:MET110 3.4 27.3 0.5 CG A:LEU114 3.6 38.5 1.0 CB A:MET113 3.6 38.6 1.0 N A:LEU114 3.9 40.9 1.0 O A:MET110 3.9 26.4 0.5 C9 A:TCL221 4.0 51.2 1.0 C13 A:TCL221 4.1 46.7 1.0 O A:MET110 4.1 26.7 0.5 C3 A:TCL222 4.1 48.9 1.0 C A:MET113 4.1 40.6 1.0 CA A:LEU114 4.3 42.0 1.0 C2 A:TCL222 4.3 47.8 1.0 CA A:MET113 4.4 38.5 1.0 C8 A:TCL221 4.5 48.4 1.0 CB A:LEU114 4.6 40.1 1.0 CE1 A:PHE133 4.6 33.1 1.0 C4 A:TCL222 4.6 47.3 1.0 CL14 A:TCL222 4.6 46.7 1.0 CD1 A:LEU114 4.6 40.3 1.0 CG A:MET110 4.6 24.3 0.5 CG A:MET110 4.7 24.1 0.5 O A:MET113 4.7 41.5 1.0 CG A:MET113 4.7 34.9 0.5 CG A:GLN129 4.8 34.1 1.0 CE A:MET110 4.9 23.0 0.5 OE1 A:GLN129 4.9 42.2 1.0 C A:MET110 4.9 26.4 0.5 C A:MET110 4.9 26.6 0.5

Chlorine binding site 3 out of 6 in the Smet-Triclosan Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Smet-Triclosan Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl221 b:59.0 occ:1.00 CL16 A:TCL221 0.0 59.0 1.0 C9 A:TCL221 1.8 51.2 1.0 C8 A:TCL221 2.8 48.4 1.0 C10 A:TCL221 2.8 51.6 1.0 O7 A:TCL221 2.8 44.5 1.0 O A:GLY132 3.2 28.4 1.0 C A:GLY132 3.2 28.3 1.0 C1 A:TCL222 3.2 46.9 1.0 CE1 A:HIS67 3.3 27.0 1.0 ND1 A:HIS67 3.4 28.3 1.0 O17 A:TCL222 3.5 45.0 1.0 CA A:GLY132 3.6 28.1 1.0 C6 A:TCL222 3.7 45.6 1.0 N A:PHE133 3.8 28.8 1.0 C11 A:TCL221 4.1 50.9 1.0 C13 A:TCL221 4.1 46.7 1.0 C2 A:TCL222 4.1 47.8 1.0 C5 A:TCL221 4.2 44.0 1.0 CD1 A:PHE133 4.2 32.5 1.0 CE A:MET71 4.4 24.7 1.0 CB A:ALA136 4.4 24.4 1.0 CA A:PHE133 4.4 29.8 1.0 CL14 A:TCL222 4.5 46.7 1.0 NE2 A:HIS67 4.6 31.2 1.0 C12 A:TCL221 4.6 46.9 1.0 CE1 A:PHE133 4.7 33.1 1.0 CG A:HIS67 4.8 30.0 1.0 N A:GLY132 4.9 29.4 1.0 C5 A:TCL222 4.9 46.1 1.0 C13 A:TCL222 4.9 53.5 1.0 O17 A:TCL221 5.0 47.7 1.0

Chlorine binding site 4 out of 6 in the Smet-Triclosan Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Smet-Triclosan Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl222 b:46.7 occ:1.00 CL14 A:TCL222 0.0 46.7 1.0 C2 A:TCL222 1.8 47.8 1.0 C1 A:TCL222 2.7 46.9 1.0 C3 A:TCL222 2.9 48.9 1.0 C10 A:TCL221 3.7 51.6 1.0 CG A:MET113 3.7 34.9 0.5 CG1 A:VAL63 3.8 32.3 1.0 CB A:MET113 4.0 38.6 1.0 C6 A:TCL222 4.0 45.6 1.0 O A:MET128 4.1 30.8 1.0 C4 A:TCL222 4.2 47.3 1.0 CE A:MET113 4.2 35.8 0.5 CA A:GLN129 4.4 30.5 1.0 C A:MET128 4.5 31.6 1.0 CL16 A:TCL221 4.5 59.0 1.0 C9 A:TCL221 4.5 51.2 1.0 N A:GLN129 4.6 31.2 1.0 CL15 A:TCL221 4.6 53.1 1.0 C5 A:TCL222 4.7 46.1 1.0 C11 A:TCL221 4.7 50.9 1.0 CG A:GLN129 4.8 34.1 1.0 ND1 A:HIS67 4.8 28.3 1.0 SD A:MET113 4.8 34.8 0.5 CA A:GLY132 4.8 28.1 1.0 CG2 A:VAL63 4.9 30.5 1.0 CB A:VAL63 5.0 30.2 1.0

Chlorine binding site 5 out of 6 in the Smet-Triclosan Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Smet-Triclosan Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl222 b:45.2 occ:1.00 CL15 A:TCL222 0.0 45.2 1.0 C11 A:TCL222 1.8 50.0 1.0 C12 A:TCL222 2.7 51.2 1.0 C10 A:TCL222 2.9 52.4 1.0 CD1 A:LEU100 3.8 22.0 1.0 CZ A:PHE70 3.9 22.1 1.0 CE1 A:PHE97 4.0 19.8 1.0 C13 A:TCL222 4.1 53.5 1.0 CE2 A:PHE70 4.1 25.7 1.0 CE A:MET110 4.2 23.0 0.5 C9 A:TCL222 4.2 52.5 1.0 C4 A:TCL221 4.3 43.8 1.0 CB A:SER96 4.3 21.4 1.0 CD1 A:PHE97 4.4 20.0 1.0 C3 A:TCL221 4.4 41.8 1.0 CD1 A:LEU174 4.4 22.4 1.0 CE A:MET93 4.5 20.0 1.0 CE1 A:PHE70 4.7 22.2 1.0 C8 A:TCL222 4.7 51.6 1.0 CD2 A:LEU174 4.7 22.2 1.0 CG1 A:VAL170 5.0 20.4 1.0

Chlorine binding site 6 out of 6 in the Smet-Triclosan Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Smet-Triclosan Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl222 b:59.3 occ:1.00 CL16 A:TCL222 0.0 59.3 1.0 C9 A:TCL222 1.8 52.5 1.0 C8 A:TCL222 2.8 51.6 1.0 C10 A:TCL222 2.9 52.4 1.0 O7 A:TCL222 3.0 48.6 1.0 O A:HOH318 3.1 8.1 1.0 CG1 A:VAL66 3.5 26.4 0.5 CB A:PHE70 3.8 24.7 1.0 CD1 A:LEU106 4.0 32.8 1.0 O A:VAL66 4.0 28.7 1.0 CG A:PHE70 4.0 24.3 1.0 C13 A:TCL222 4.1 53.5 1.0 C11 A:TCL222 4.2 50.0 1.0 CD2 A:PHE70 4.3 26.6 1.0 C5 A:TCL222 4.4 46.1 1.0 CD2 A:LEU106 4.5 30.9 1.0 C A:VAL66 4.6 29.0 1.0 C12 A:TCL222 4.6 51.2 1.0 CB A:VAL66 4.7 28.9 0.5 CG A:LEU106 4.7 26.9 1.0 CD1 A:PHE70 4.7 26.9 1.0 CB A:VAL66 4.9 28.2 0.5

A.Hernandez, F.M.Ruiz, A.Romero, J.L.Martinez. The Binding of Triclosan to Smet, the Repressor of the Multidrug Efflux Pump Smedef, Induces Antibiotic Resistance in Stenotrophomonas Maltophilia. Plos Pathog. V. 7 02103 2011.
ISSN: ISSN 1553-7366
PubMed: 21738470
DOI: 10.1371/JOURNAL.PPAT.1002103