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Chlorine in PDB 3fne: Crystal Structure of Inha Bound to Triclosan Derivative 17

Enzymatic activity of Crystal Structure of Inha Bound to Triclosan Derivative 17

All present enzymatic activity of Crystal Structure of Inha Bound to Triclosan Derivative 17:
1.3.1.9;

Protein crystallography data

The structure of Crystal Structure of Inha Bound to Triclosan Derivative 17, PDB code: 3fne was solved by F.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.96 / 1.98
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 125.593, 92.340, 103.016, 90.00, 106.40, 90.00
R / Rfree (%) 20.1 / 25.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Inha Bound to Triclosan Derivative 17 (pdb code 3fne). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Inha Bound to Triclosan Derivative 17, PDB code: 3fne:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 3fne

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Chlorine binding site 1 out of 8 in the Crystal Structure of Inha Bound to Triclosan Derivative 17


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 Inha Bound to Triclosan Derivative 17 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl400

b:36.2
occ:1.00
 CL1 A:8PC400 0.0 36.2 1.0
C17 A:8PC400 1.8 35.0 1.0
C22 A:8PC400 2.7 36.1 1.0
C16 A:8PC400 2.7 35.3 1.0
O A:MET98 3.4 28.1 1.0
N A:MET98 3.4 28.0 1.0
O A:HOH376 3.7 37.2 1.0
O A:HOH284 3.9 31.7 1.0
O A:HOH628 3.9 40.5 1.0
C15 A:8PC400 4.0 35.1 1.0
C19 A:8PC400 4.0 35.8 1.0
CA A:PHE97 4.1 28.0 1.0
CE A:MET161 4.2 29.4 1.0
C A:PHE97 4.2 28.0 1.0
C A:MET98 4.2 28.1 1.0
CA A:MET98 4.3 28.3 1.0
SD A:MET103 4.3 39.9 1.0
O A:ALA198 4.3 33.6 1.0
CD1 A:PHE97 4.4 26.3 1.0
C14 A:8PC400 4.5 35.3 1.0
CB A:MET98 4.5 28.2 1.0
O A:HOH336 4.8 32.0 1.0
CE A:MET199 4.9 38.6 1.0
CG A:PHE97 4.9 28.1 1.0
CE1 A:PHE97 5.0 26.5 1.0
N A:PHE97 5.0 28.2 1.0

Chlorine binding site 2 out of 8 in 3fne

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Chlorine binding site 2 out of 8 in the Crystal Structure of Inha Bound to Triclosan Derivative 17


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 Inha Bound to Triclosan Derivative 17 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl400

b:37.7
occ:1.00
 CL2 A:8PC400 0.0 37.7 1.0
C15 A:8PC400 1.8 35.1 1.0
C16 A:8PC400 2.7 35.3 1.0
C14 A:8PC400 2.8 35.3 1.0
O13 A:8PC400 3.0 33.3 1.0
O5D A:NAD300 3.4 29.3 1.0
O A:GLY96 3.4 28.1 1.0
O3 A:NAD300 3.5 29.1 1.0
C5B A:NAD300 3.6 31.9 1.0
C3D A:NAD300 3.6 27.3 1.0
C A:GLY96 3.7 28.5 1.0
C2D A:NAD300 3.7 27.5 1.0
CA A:GLY96 3.8 28.6 1.0
CB A:ALA198 3.9 33.0 1.0
O2D A:NAD300 4.0 28.2 1.0
C17 A:8PC400 4.0 35.0 1.0
N A:GLY96 4.0 28.8 1.0
C19 A:8PC400 4.1 35.8 1.0
O5B A:NAD300 4.1 30.2 1.0
PN A:NAD300 4.1 25.9 1.0
C5D A:NAD300 4.2 27.2 1.0
PA A:NAD300 4.4 30.0 1.0
C2 A:8PC400 4.4 30.2 1.0
C22 A:8PC400 4.5 36.1 1.0
C4D A:NAD300 4.5 26.7 1.0
O A:HOH301 4.5 36.4 1.0
O1A A:NAD300 4.5 29.5 1.0
N A:PHE97 4.6 28.2 1.0
O A:HOH683 4.6 81.4 1.0
O3D A:NAD300 4.6 25.8 1.0
O1N A:NAD300 4.7 29.8 1.0
O A:HOH648 4.8 38.0 1.0
CE A:MET161 4.9 29.4 1.0
C4B A:NAD300 4.9 32.2 1.0
C A:ILE95 5.0 28.6 1.0

Chlorine binding site 3 out of 8 in 3fne

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Chlorine binding site 3 out of 8 in the Crystal Structure of Inha Bound to Triclosan Derivative 17


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 Inha Bound to Triclosan Derivative 17 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl410

b:59.6
occ:1.00
 CL1 B:8PC410 0.0 59.6 1.0
C17 B:8PC410 1.8 60.5 1.0
C16 B:8PC410 2.7 60.6 1.0
C22 B:8PC410 2.8 60.1 1.0
N B:MET98 3.1 32.2 1.0
O B:MET98 3.1 33.4 1.0
CA B:PHE97 3.8 32.2 1.0
CD1 B:PHE97 3.8 33.4 1.0
C B:PHE97 3.9 32.2 1.0
C B:MET98 3.9 33.4 1.0
CA B:MET98 4.0 32.8 1.0
C15 B:8PC410 4.0 60.3 1.0
C19 B:8PC410 4.1 60.4 1.0
SD B:MET103 4.3 45.4 1.0
CE1 B:PHE97 4.3 34.2 1.0
CG B:PHE97 4.4 32.8 1.0
CB B:MET98 4.5 32.3 1.0
C14 B:8PC410 4.6 60.5 1.0
O B:HOH365 4.6 39.9 1.0
CB B:PHE97 4.6 32.2 1.0
N B:PHE97 4.7 31.8 1.0
O B:GLY96 4.9 32.0 1.0

Chlorine binding site 4 out of 8 in 3fne

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Chlorine binding site 4 out of 8 in the Crystal Structure of Inha Bound to Triclosan Derivative 17


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 Inha Bound to Triclosan Derivative 17 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl410

b:61.5
occ:1.00
 CL2 B:8PC410 0.0 61.5 1.0
C15 B:8PC410 1.8 60.3 1.0
C14 B:8PC410 2.7 60.5 1.0
C16 B:8PC410 2.8 60.6 1.0
O13 B:8PC410 2.9 60.3 1.0
O5D B:NAD310 3.2 46.7 1.0
C5B B:NAD310 3.4 42.7 1.0
O B:GLY96 3.4 32.0 1.0
CB B:ALA198 3.5 55.0 1.0
O3 B:NAD310 3.5 46.9 1.0
C3D B:NAD310 3.6 45.9 1.0
C2D B:NAD310 3.6 46.5 1.0
O5B B:NAD310 3.8 46.8 1.0
C B:GLY96 3.9 31.7 1.0
PN B:NAD310 4.0 46.7 1.0
O2D B:NAD310 4.0 44.1 1.0
C17 B:8PC410 4.0 60.5 1.0
C19 B:8PC410 4.1 60.4 1.0
PA B:NAD310 4.1 48.6 1.0
O1A B:NAD310 4.1 47.4 1.0
CA B:GLY96 4.1 31.1 1.0
C5D B:NAD310 4.2 46.4 1.0
C2 B:8PC410 4.2 60.3 1.0
O1N B:NAD310 4.3 46.3 1.0
N B:GLY96 4.4 30.5 1.0
C4D B:NAD310 4.5 45.6 1.0
C22 B:8PC410 4.6 60.1 1.0
O3D B:NAD310 4.6 43.7 1.0
O B:HOH365 4.6 39.9 1.0
C4B B:NAD310 4.8 40.2 1.0
CA B:ALA198 4.9 55.1 1.0
N B:PHE97 4.9 31.8 1.0
C3 B:8PC410 4.9 60.0 1.0

Chlorine binding site 5 out of 8 in 3fne

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Chlorine binding site 5 out of 8 in the Crystal Structure of Inha Bound to Triclosan Derivative 17


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 Inha Bound to Triclosan Derivative 17 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl420

b:36.9
occ:1.00
 CL1 C:8PC420 0.0 36.9 1.0
C17 C:8PC420 1.8 38.4 1.0
C16 C:8PC420 2.7 38.6 1.0
C22 C:8PC420 2.8 38.0 1.0
O C:HOH468 3.3 47.0 1.0
N C:MET98 3.3 36.0 1.0
O C:MET98 3.3 36.5 1.0
CB C:ALA201 3.8 39.3 1.0
CD1 C:PHE97 4.0 34.7 1.0
C15 C:8PC420 4.0 37.9 1.0
CA C:PHE97 4.0 35.3 1.0
C C:MET98 4.1 36.7 1.0
C19 C:8PC420 4.1 38.2 1.0
CA C:MET98 4.1 36.1 1.0
C C:PHE97 4.1 35.6 1.0
CB C:MET98 4.3 36.0 1.0
SD C:MET103 4.4 43.0 1.0
CE C:MET161 4.4 33.0 1.0
CG C:MET103 4.4 43.2 1.0
CE1 C:PHE97 4.4 34.3 1.0
C14 C:8PC420 4.6 37.4 1.0
CG C:PHE97 4.6 35.8 1.0
O C:HOH299 4.7 31.5 1.0
CB C:PHE97 4.8 35.3 1.0
O C:ALA198 4.9 36.7 1.0
CE C:MET103 4.9 43.0 1.0
N C:PHE97 5.0 34.8 1.0

Chlorine binding site 6 out of 8 in 3fne

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Chlorine binding site 6 out of 8 in the Crystal Structure of Inha Bound to Triclosan Derivative 17


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 Inha Bound to Triclosan Derivative 17 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl420

b:38.6
occ:1.00
 CL2 C:8PC420 0.0 38.6 1.0
C15 C:8PC420 1.8 37.9 1.0
C16 C:8PC420 2.7 38.6 1.0
C14 C:8PC420 2.8 37.4 1.0
O13 C:8PC420 3.0 36.8 1.0
O C:GLY96 3.2 34.9 1.0
CB C:ALA198 3.4 36.0 1.0
C3D C:NAD320 3.5 26.4 1.0
O5D C:NAD320 3.5 27.3 1.0
C C:GLY96 3.5 34.5 1.0
CA C:GLY96 3.6 34.2 1.0
C2D C:NAD320 3.6 25.5 1.0
C5B C:NAD320 3.7 32.8 1.0
O2D C:NAD320 3.9 22.9 1.0
N C:GLY96 3.9 33.6 1.0
C17 C:8PC420 4.0 38.4 1.0
C19 C:8PC420 4.1 38.2 1.0
O3 C:NAD320 4.2 31.1 1.0
C5D C:NAD320 4.3 25.8 1.0
C2 C:8PC420 4.3 37.2 1.0
O3D C:NAD320 4.4 25.8 1.0
O C:HOH299 4.4 31.5 1.0
N C:PHE97 4.5 34.8 1.0
C4D C:NAD320 4.5 26.4 1.0
PN C:NAD320 4.5 26.2 1.0
C22 C:8PC420 4.6 38.0 1.0
CE C:MET161 4.6 33.0 1.0
O5B C:NAD320 4.7 31.1 1.0
O4B C:NAD320 4.7 34.0 1.0
C C:ILE95 4.7 33.3 1.0
C4B C:NAD320 4.8 33.9 1.0
O1N C:NAD320 4.8 25.8 1.0
CA C:ALA198 4.9 36.4 1.0
O22 C:8PC420 4.9 36.8 1.0
PA C:NAD320 4.9 33.0 1.0
O1A C:NAD320 5.0 33.4 1.0

Chlorine binding site 7 out of 8 in 3fne

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Chlorine binding site 7 out of 8 in the Crystal Structure of Inha Bound to Triclosan Derivative 17


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 Inha Bound to Triclosan Derivative 17 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl430

b:48.5
occ:1.00
 CL1 D:8PC430 0.0 48.5 1.0
C17 D:8PC430 1.8 48.1 1.0
C16 D:8PC430 2.7 48.0 1.0
C22 D:8PC430 2.8 48.7 1.0
O D:MET98 3.2 37.2 1.0
N D:MET98 3.2 35.8 1.0
CD1 D:PHE97 3.8 38.5 1.0
CA D:PHE97 3.9 35.2 1.0
C D:MET98 4.0 37.1 1.0
C15 D:8PC430 4.0 48.0 1.0
C D:PHE97 4.0 35.3 1.0
CA D:MET98 4.0 36.8 1.0
C19 D:8PC430 4.1 47.7 1.0
CE1 D:PHE97 4.3 37.9 1.0
CB D:MET98 4.4 37.0 1.0
CG D:PHE97 4.5 36.5 1.0
C14 D:8PC430 4.5 48.3 1.0
CB D:PHE97 4.8 35.8 1.0
O D:HOH331 4.8 33.9 1.0
SD D:MET103 4.8 55.2 1.0
N D:PHE97 4.9 34.5 1.0
O D:GLY96 5.0 34.2 1.0

Chlorine binding site 8 out of 8 in 3fne

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Chlorine binding site 8 out of 8 in the Crystal Structure of Inha Bound to Triclosan Derivative 17


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 Inha Bound to Triclosan Derivative 17 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl430

b:48.8
occ:1.00
 CL2 D:8PC430 0.0 48.8 1.0
C15 D:8PC430 1.8 48.0 1.0
C16 D:8PC430 2.7 48.0 1.0
C14 D:8PC430 2.8 48.3 1.0
O13 D:8PC430 3.0 47.6 1.0
O D:GLY96 3.1 34.2 1.0
C5B D:NAD330 3.5 37.8 1.0
C D:GLY96 3.5 34.3 1.0
O5D D:NAD330 3.5 40.3 1.0
CB D:ALA198 3.6 59.8 1.0
C3D D:NAD330 3.7 37.4 1.0
CA D:GLY96 3.7 34.0 1.0
C2D D:NAD330 3.7 36.3 1.0
O3 D:NAD330 3.7 40.7 1.0
O2D D:NAD330 3.9 35.1 1.0
N D:GLY96 3.9 33.4 1.0
C17 D:8PC430 3.9 48.1 1.0
C19 D:8PC430 4.1 47.7 1.0
O5B D:NAD330 4.2 40.0 1.0
O D:HOH331 4.3 33.9 1.0
PN D:NAD330 4.3 38.5 1.0
C2 D:8PC430 4.4 47.3 1.0
PA D:NAD330 4.4 40.2 1.0
O1A D:NAD330 4.4 40.2 1.0
C5D D:NAD330 4.5 38.0 1.0
C22 D:8PC430 4.5 48.7 1.0
N D:PHE97 4.5 34.5 1.0
O D:HOH504 4.6 53.6 1.0
O3D D:NAD330 4.6 34.6 1.0
C4D D:NAD330 4.7 36.5 1.0
C4B D:NAD330 4.7 36.1 1.0
O1N D:NAD330 4.8 40.3 1.0
O4B D:NAD330 4.8 36.6 1.0
CE D:MET161 4.9 32.6 1.0
C D:ILE95 5.0 33.5 1.0

Reference:

J.S.Freundlich, F.Wang, C.Vilcheze, G.Gulten, R.Langley, G.A.Schiehser, D.P.Jacobus, W.R.Jacobs, J.C.Sacchettini. Triclosan Derivatives: Towards Potent Inhibitors of Drug-Sensitive and Drug-Resistant Mycobacterium Tuberculosis. Chemmedchem V. 4 241 2009.
ISSN: ISSN 1860-7179
PubMed: 19130456
DOI: 10.1002/CMDC.200800261
Page generated: Sat Jul 20 19:28:39 2024

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