Atomistry » Chlorine » PDB 3p4v-3pet » 3p9t
Atomistry »
  Chlorine »
    PDB 3p4v-3pet »
      3p9t »

Chlorine in PDB 3p9t: Smet-Triclosan Complex

Protein crystallography data

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

Chlorine Binding Sites:

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 3p9t

Go back to Chlorine Binding Sites List in 3p9t
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 3p9t

Go back to Chlorine Binding Sites List in 3p9t
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 3p9t

Go back to Chlorine Binding Sites List in 3p9t
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 3p9t

Go back to Chlorine Binding Sites List in 3p9t
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 3p9t

Go back to Chlorine Binding Sites List in 3p9t
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 3p9t

Go back to Chlorine Binding Sites List in 3p9t
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

Reference:

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
Page generated: Fri Jul 11 09:01:38 2025

Last articles

Cl in 3WTL
Cl in 3WTK
Cl in 3WTJ
Cl in 3WTI
Cl in 3WTH
Cl in 3WSD
Cl in 3WQT
Cl in 3WS5
Cl in 3WS0
Cl in 3WS4
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy