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Chlorine in PDB 2b35: Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited By Triclosan

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited By Triclosan

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited By Triclosan:
1.3.1.9;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited By Triclosan, PDB code: 2b35 was solved by T.J.Sullivan, J.J.Truglio, P.Novichenok, C.Stratton, X.Zhang, T.Kaur, F.Johnson, M.S.Boyne, A.Amin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 2.30
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 99.955, 81.827, 188.656, 90.00, 95.69, 90.00
R / Rfree (%) 26.8 / 33.4

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited By Triclosan (pdb code 2b35). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 18 binding sites of Chlorine where determined in the Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited By Triclosan, PDB code: 2b35:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 18 in 2b35

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Chlorine binding site 1 out of 18 in the Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited 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 Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited By Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl300

b:44.7
occ:1.00
 CL14 A:TCL300 0.0 44.7 1.0
C2 A:TCL300 1.8 44.5 1.0
C1 A:TCL300 2.7 44.0 1.0
C3 A:TCL300 2.8 44.3 1.0
O7N A:NAD301 3.5 36.6 1.0
CE2 A:PHE149 3.6 20.1 1.0
CZ A:PHE149 3.7 20.8 1.0
CB A:PRO193 3.9 26.5 1.0
CA A:PRO193 3.9 26.4 1.0
CD2 A:PHE149 4.1 18.6 1.0
C6 A:TCL300 4.1 44.4 1.0
C4 A:TCL300 4.1 44.4 1.0
CE1 A:PHE149 4.2 19.9 1.0
C7N A:NAD301 4.3 34.5 1.0
CG A:PRO193 4.4 26.0 1.0
C4N A:NAD301 4.5 29.9 1.0
CG A:PHE149 4.5 19.1 1.0
CD1 A:PHE149 4.6 22.2 1.0
C5 A:TCL300 4.6 44.5 1.0
N A:PRO193 4.8 25.4 1.0
C3N A:NAD301 4.9 30.6 1.0
CE1 A:TYR158 5.0 29.8 1.0
C A:PRO193 5.0 27.2 1.0
N A:ILE194 5.0 28.6 1.0

Chlorine binding site 2 out of 18 in 2b35

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Chlorine binding site 2 out of 18 in the Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited 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 Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited By Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl300

b:49.1
occ:1.00
 CL15 A:TCL300 0.0 49.1 1.0
C11 A:TCL300 1.8 48.5 1.0
C10 A:TCL300 2.7 48.8 1.0
C12 A:TCL300 2.8 49.1 1.0
N A:MET98 3.0 23.0 1.0
O A:MET98 3.3 21.8 1.0
CA A:PHE97 3.4 24.3 1.0
CD1 A:PHE97 3.6 27.0 1.0
C A:PHE97 3.7 24.2 1.0
C A:MET98 3.9 22.9 1.0
CA A:MET98 4.0 23.4 1.0
C9 A:TCL300 4.0 48.7 1.0
CG A:PHE97 4.1 24.9 1.0
C13 A:TCL300 4.1 49.5 1.0
CB A:PHE97 4.1 24.9 1.0
CE1 A:PHE97 4.3 27.4 1.0
N A:PHE97 4.5 24.6 1.0
CB A:MET98 4.6 23.1 1.0
O A:GLY96 4.6 25.1 1.0
C8 A:TCL300 4.6 47.9 1.0
O A:PHE97 4.9 24.4 1.0
C A:GLY96 5.0 24.5 1.0
CE A:MET161 5.0 18.9 1.0

Chlorine binding site 3 out of 18 in 2b35

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Chlorine binding site 3 out of 18 in the Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited 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 Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited By Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl300

b:51.0
occ:1.00
 CL16 A:TCL300 0.0 51.0 1.0
C9 A:TCL300 1.8 48.7 1.0
C10 A:TCL300 2.7 48.8 1.0
O3 A:NAD301 2.8 32.8 1.0
C8 A:TCL300 2.9 47.9 1.0
O7 A:TCL300 3.2 46.5 1.0
C5B A:NAD301 3.3 32.6 1.0
O5D A:NAD301 3.4 30.4 1.0
O A:GLY96 3.5 25.1 1.0
O1A A:NAD301 3.6 34.5 1.0
C3D A:NAD301 3.7 26.0 1.0
PA A:NAD301 3.7 33.6 1.0
PN A:NAD301 3.8 29.3 1.0
C2D A:NAD301 3.9 27.1 1.0
O5B A:NAD301 3.9 32.2 1.0
C5D A:NAD301 3.9 26.2 1.0
C11 A:TCL300 4.0 48.5 1.0
C13 A:TCL300 4.1 49.5 1.0
O1N A:NAD301 4.2 29.0 1.0
C A:GLY96 4.2 24.5 1.0
O2D A:NAD301 4.3 27.6 1.0
C5 A:TCL300 4.5 44.5 1.0
C4D A:NAD301 4.5 25.5 1.0
CA A:GLY96 4.5 24.4 1.0
C12 A:TCL300 4.6 49.1 1.0
N A:GLY96 4.6 24.4 1.0
C4B A:NAD301 4.7 31.9 1.0
O3D A:NAD301 4.8 25.3 1.0
O4B A:NAD301 5.0 31.3 1.0

Chlorine binding site 4 out of 18 in 2b35

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Chlorine binding site 4 out of 18 in the Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited 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 Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited By Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:54.8
occ:1.00
 CL14 B:TCL302 0.0 54.8 1.0
C2 B:TCL302 1.8 54.9 1.0
C1 B:TCL302 2.8 54.1 1.0
C3 B:TCL302 2.8 55.1 1.0
O7N B:NAD303 3.4 24.1 1.0
CB B:PRO193 3.6 25.5 1.0
CZ B:PHE149 3.8 21.4 1.0
CA B:PRO193 3.9 25.9 1.0
CE2 B:PHE149 3.9 21.2 1.0
C6 B:TCL302 4.1 54.8 1.0
C4 B:TCL302 4.1 55.5 1.0
CE1 B:PHE149 4.3 21.0 1.0
C7N B:NAD303 4.3 22.6 1.0
CD2 B:PHE149 4.4 21.5 1.0
C5 B:TCL302 4.6 55.5 1.0
C4N B:NAD303 4.6 24.2 1.0
CD1 B:PHE149 4.7 23.7 1.0
N B:PRO193 4.8 24.9 1.0
C3N B:NAD303 4.8 23.2 1.0
CG B:PRO193 4.8 25.3 1.0
CG B:PHE149 4.8 19.0 1.0
C B:PRO193 5.0 26.6 1.0

Chlorine binding site 5 out of 18 in 2b35

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Chlorine binding site 5 out of 18 in the Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited 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 Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited By Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:58.7
occ:1.00
 CL15 B:TCL302 0.0 58.7 1.0
C11 B:TCL302 1.8 59.0 1.0
C10 B:TCL302 2.8 59.1 1.0
C12 B:TCL302 2.8 59.7 1.0
O B:MET98 3.3 24.4 1.0
N B:MET98 3.5 23.6 1.0
CD1 B:PHE97 3.6 25.6 1.0
CA B:PHE97 3.9 23.4 1.0
C9 B:TCL302 4.0 58.3 1.0
C13 B:TCL302 4.1 59.3 1.0
C B:MET98 4.1 24.9 1.0
CE1 B:PHE97 4.2 24.5 1.0
C B:PHE97 4.2 23.5 1.0
CG B:PHE97 4.4 23.6 1.0
CA B:MET98 4.4 24.6 1.0
CB B:PHE97 4.5 23.1 1.0
C8 B:TCL302 4.6 58.6 1.0
CE B:MET161 4.9 28.6 1.0
O B:GLY96 4.9 22.2 1.0
N B:PHE97 4.9 22.8 1.0
CB B:MET98 5.0 24.5 1.0

Chlorine binding site 6 out of 18 in 2b35

Go back to Chlorine Binding Sites List in 2b35
Chlorine binding site 6 out of 18 in the Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited 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 Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited By Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:60.9
occ:1.00
 CL16 B:TCL302 0.0 60.9 1.0
C9 B:TCL302 1.8 58.3 1.0
C10 B:TCL302 2.7 59.1 1.0
C8 B:TCL302 2.8 58.6 1.0
O7 B:TCL302 3.0 56.8 1.0
O3 B:NAD303 3.1 31.5 1.0
O5D B:NAD303 3.2 28.1 1.0
C2D B:NAD303 3.6 25.7 1.0
C5B B:NAD303 3.7 28.9 1.0
C3D B:NAD303 3.8 25.1 1.0
PN B:NAD303 3.8 30.7 1.0
O1A B:NAD303 3.9 28.9 1.0
PA B:NAD303 4.0 31.0 1.0
C11 B:TCL302 4.0 59.0 1.0
O B:GLY96 4.0 22.2 1.0
C13 B:TCL302 4.0 59.3 1.0
C5D B:NAD303 4.0 25.3 1.0
O5B B:NAD303 4.1 28.8 1.0
O2D B:NAD303 4.1 26.1 1.0
O1N B:NAD303 4.2 32.1 1.0
C5 B:TCL302 4.2 55.5 1.0
C B:GLY96 4.4 22.5 1.0
CA B:GLY96 4.4 22.6 1.0
C4D B:NAD303 4.5 24.8 1.0
C12 B:TCL302 4.5 59.7 1.0
N B:GLY96 4.5 22.6 1.0
C1D B:NAD303 4.8 24.6 1.0
C4 B:TCL302 4.9 55.5 1.0
O4D B:NAD303 5.0 24.2 1.0
C2N B:NAD303 5.0 23.3 1.0

Chlorine binding site 7 out of 18 in 2b35

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Chlorine binding site 7 out of 18 in the Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited 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 Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited By Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl304

b:50.0
occ:1.00
 CL14 C:TCL304 0.0 50.0 1.0
C2 C:TCL304 1.8 49.4 1.0
C1 C:TCL304 2.8 49.3 1.0
C3 C:TCL304 2.8 49.9 1.0
CE2 C:PHE149 3.4 28.8 1.0
CZ C:PHE149 3.5 28.1 1.0
CB C:PRO193 3.9 35.8 1.0
CD2 C:PHE149 3.9 29.5 1.0
CA C:PRO193 4.1 35.5 1.0
CE1 C:PHE149 4.1 28.7 1.0
C6 C:TCL304 4.1 49.2 1.0
C4 C:TCL304 4.1 49.3 1.0
O7N C:NAD305 4.1 34.1 1.0
CG C:PHE149 4.4 28.8 1.0
CD1 C:PHE149 4.5 28.9 1.0
C5 C:TCL304 4.6 49.2 1.0
C4N C:NAD305 4.6 39.0 1.0
CE1 C:TYR158 4.8 31.9 1.0
N C:PRO193 4.8 34.9 1.0
C7N C:NAD305 4.8 37.6 1.0
C3N C:NAD305 4.9 38.4 1.0
CD1 C:TYR158 4.9 33.3 1.0

Chlorine binding site 8 out of 18 in 2b35

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Chlorine binding site 8 out of 18 in the Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited 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 Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited By Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl304

b:50.4
occ:1.00
 CL15 C:TCL304 0.0 50.4 1.0
C11 C:TCL304 1.8 51.6 1.0
C10 C:TCL304 2.7 51.7 1.0
C12 C:TCL304 2.8 51.5 1.0
N C:MET98 3.0 34.3 1.0
O C:MET98 3.1 34.2 1.0
CA C:PHE97 3.7 34.0 1.0
C C:PHE97 3.8 34.0 1.0
CD1 C:PHE97 3.9 34.2 1.0
C C:MET98 3.9 34.4 1.0
CA C:MET98 3.9 34.6 1.0
C9 C:TCL304 4.0 50.4 1.0
C13 C:TCL304 4.1 50.8 1.0
CB C:MET98 4.4 34.6 1.0
SD C:MET103 4.4 42.6 1.0
CG C:PHE97 4.4 33.9 1.0
CE1 C:PHE97 4.5 35.1 1.0
CB C:PHE97 4.6 34.4 1.0
N C:PHE97 4.6 33.8 1.0
O C:GLY96 4.6 34.5 1.0
C8 C:TCL304 4.7 51.1 1.0
CE C:MET103 4.8 44.5 1.0
O C:PHE97 4.9 33.2 1.0
C C:GLY96 5.0 33.7 1.0

Chlorine binding site 9 out of 18 in 2b35

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Chlorine binding site 9 out of 18 in the Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited 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 Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited By Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl304

b:52.4
occ:1.00
 CL16 C:TCL304 0.0 52.4 1.0
C9 C:TCL304 1.8 50.4 1.0
C10 C:TCL304 2.7 51.7 1.0
C8 C:TCL304 2.8 51.1 1.0
O7 C:TCL304 3.0 50.7 1.0
O5D C:NAD305 3.1 40.8 1.0
O3 C:NAD305 3.2 40.3 1.0
C5B C:NAD305 3.5 35.7 1.0
O5B C:NAD305 3.7 38.5 1.0
PN C:NAD305 3.7 40.0 1.0
O1A C:NAD305 3.8 38.6 1.0
PA C:NAD305 3.8 37.8 1.0
C2D C:NAD305 3.8 38.0 1.0
C3D C:NAD305 3.9 36.5 1.0
O C:GLY96 4.0 34.5 1.0
C5D C:NAD305 4.0 38.9 1.0
C11 C:TCL304 4.0 51.6 1.0
C13 C:TCL304 4.1 50.8 1.0
C5 C:TCL304 4.3 49.2 1.0
O1N C:NAD305 4.3 43.3 1.0
O2D C:NAD305 4.4 38.5 1.0
C12 C:TCL304 4.5 51.5 1.0
C4D C:NAD305 4.5 37.4 1.0
C C:GLY96 4.7 33.7 1.0
C4 C:TCL304 4.8 49.3 1.0
C2N C:NAD305 4.9 38.8 1.0
CA C:GLY96 5.0 33.5 1.0
O2N C:NAD305 5.0 41.5 1.0

Chlorine binding site 10 out of 18 in 2b35

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Chlorine binding site 10 out of 18 in the Crystal Structure of Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited 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 Mycobacterium Tuberculosis Enoyl Reductase (Inha) Inhibited By Triclosan within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl306

b:46.6
occ:1.00
 CL14 D:TCL306 0.0 46.6 1.0
C2 D:TCL306 1.8 46.6 1.0
C3 D:TCL306 2.8 46.2 1.0
C1 D:TCL306 2.8 46.4 1.0
CZ D:PHE149 3.6 27.3 1.0
CB D:PRO193 3.7 38.9 1.0
CG D:MET199 3.8 55.4 1.0
CE2 D:PHE149 3.9 28.0 1.0
O7N D:NAD307 3.9 31.1 1.0
CA D:PRO193 3.9 39.1 1.0
CE1 D:PHE149 3.9 27.6 1.0
C4 D:TCL306 4.1 46.4 1.0
C6 D:TCL306 4.1 46.7 1.0
CB D:MET199 4.3 55.4 1.0
CD2 D:PHE149 4.4 29.1 1.0
CD1 D:PHE149 4.4 27.7 1.0
C5 D:TCL306 4.6 46.7 1.0
C7N D:NAD307 4.6 33.0 1.0
C4N D:NAD307 4.7 34.0 1.0
CG D:PHE149 4.7 27.3 1.0
SD D:MET199 4.7 55.5 1.0
N D:PRO193 4.8 38.2 1.0
CG D:PRO193 4.9 37.6 1.0
C3N D:NAD307 5.0 34.2 1.0
CE1 D:TYR158 5.0 31.8 1.0

Reference:

T.J.Sullivan, J.J.Truglio, M.E.Boyne, P.Novichenok, X.Zhang, C.Stratton, H.J.Li, T.Kaur, A.Amin, F.Johnson, R.A.Slayden, C.Kisker, P.J.Tonge. High Affinity Inha Inhibitors with Activity Against Drug-Resistant Strains of Mycobacterium Tuberculosis Acs Chem.Biol. V. 1 43 2006.
ISSN: ISSN 1554-8929
Page generated: Sat Dec 12 08:59:32 2020

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