Chlorine in PDB 5ifl: Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and Triclosan

All present enzymatic activity of Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and Triclosan:
1.3.1.9;

The structure of Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and Triclosan, PDB code: 5ifl was solved by M.W.Hirschbeck, S.Eltschkner, P.J.Tonge, C.Kisker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.58 / 2.60
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	70.360, 99.920, 139.860, 82.87, 89.20, 78.13
R / Rfree (%)	22.1 / 26.2

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 40; Page 5, Binding sites: 41 - 48;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and Triclosan (pdb code 5ifl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 48 binding sites of Chlorine where determined in the Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and Triclosan, PDB code: 5ifl:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 48 in the Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and 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 B. Pseudomallei Fabi in Complex with Nad and Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:52.5 occ:1.00 CL14 B:TCL301 0.0 52.5 1.0 C2 B:TCL301 1.7 36.5 1.0 C3 B:TCL301 2.7 48.4 1.0 C1 B:TCL301 2.7 31.4 1.0 CZ B:TYR146 3.2 40.5 1.0 CE1 B:TYR146 3.3 31.1 1.0 OH B:TYR146 3.4 30.8 1.0 CE2 B:TYR146 3.6 30.7 1.0 H4N B:NAD302 3.6 38.5 1.0 CE1 B:PHE203 3.7 31.8 1.0 CD1 B:TYR146 3.9 31.2 1.0 CB B:PRO191 3.9 31.8 1.0 CA B:PRO191 3.9 37.9 1.0 C4 B:TCL301 4.0 50.8 1.0 C6 B:TCL301 4.0 42.4 1.0 O7N B:NAD302 4.0 34.7 1.0 CD2 B:TYR146 4.1 30.8 1.0 C4N B:NAD302 4.1 32.1 1.0 CG B:TYR146 4.2 31.0 1.0 CD1 B:ILE200 4.4 50.5 1.0 CD1 B:PHE203 4.5 31.6 1.0 C5 B:TCL301 4.5 47.9 1.0 N B:PRO191 4.5 34.2 1.0 C7N B:NAD302 4.6 38.0 1.0 C3N B:NAD302 4.6 41.4 1.0 CZ B:PHE203 4.7 32.1 1.0 C5N B:NAD302 4.8 32.0 1.0 H5N B:NAD302 4.9 38.4 1.0 CD B:PRO191 4.9 39.2 1.0 CG B:PRO191 4.9 38.5 1.0 CG2 B:ILE206 5.0 31.0 1.0

Chlorine binding site 2 out of 48 in the Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and 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 B. Pseudomallei Fabi in Complex with Nad and Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:68.8 occ:1.00 CL15 B:TCL301 0.0 68.8 1.0 C11 B:TCL301 1.7 53.8 1.0 C10 B:TCL301 2.7 42.3 1.0 C12 B:TCL301 2.7 54.6 1.0 CD1 B:ILE100 3.4 44.8 1.0 O B:HOH452 3.4 53.5 1.0 N B:ALA95 3.5 40.7 1.0 O B:ALA95 3.7 45.6 1.0 O B:HOH441 3.8 31.8 1.0 C9 B:TCL301 4.0 45.4 1.0 C13 B:TCL301 4.0 52.9 1.0 CB B:ALA95 4.1 31.0 1.0 C B:PHE94 4.2 36.8 1.0 CA B:PHE94 4.2 32.5 1.0 CA B:ALA95 4.2 41.9 1.0 C B:ALA95 4.4 45.4 1.0 CG2 B:ILE100 4.4 35.9 1.0 C8 B:TCL301 4.5 46.7 1.0 CG1 B:ILE100 4.5 39.5 1.0 SD B:MET159 4.6 51.8 1.0 CE B:MET159 4.7 78.9 1.0 N B:PHE94 4.8 36.2 1.0

Chlorine binding site 3 out of 48 in the Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and 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 B. Pseudomallei Fabi in Complex with Nad and Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:0.5 occ:1.00 CL16 B:TCL301 0.0 0.5 1.0 C9 B:TCL301 1.7 45.4 1.0 H2D B:NAD302 2.6 38.8 1.0 C10 B:TCL301 2.7 42.3 1.0 C8 B:TCL301 2.7 46.7 1.0 H3D B:NAD302 2.7 51.8 1.0 O7 B:TCL301 2.9 43.6 1.0 HO2N B:NAD302 3.1 38.4 1.0 C2D B:NAD302 3.2 32.3 1.0 CB B:ALA196 3.4 32.6 1.0 C3D B:NAD302 3.4 43.1 1.0 O2D B:NAD302 3.5 32.0 1.0 H52A B:NAD302 3.5 40.1 1.0 O5D B:NAD302 3.5 33.0 1.0 O B:GLY93 3.8 48.4 1.0 H51A B:NAD302 3.9 40.1 1.0 CA B:GLY93 4.0 32.3 1.0 C11 B:TCL301 4.0 53.8 1.0 C13 B:TCL301 4.0 52.9 1.0 C B:GLY93 4.1 48.0 1.0 C5B B:NAD302 4.2 33.4 1.0 N B:GLY93 4.2 32.7 1.0 C5 B:TCL301 4.3 47.9 1.0 O3D B:NAD302 4.3 32.5 1.0 O B:HOH413 4.3 32.7 1.0 O1N B:NAD302 4.4 34.7 1.0 C4D B:NAD302 4.5 40.3 1.0 PN B:NAD302 4.5 33.2 1.0 C5D B:NAD302 4.5 33.2 1.0 H2N B:NAD302 4.5 38.8 1.0 C12 B:TCL301 4.5 54.6 1.0 O3 B:NAD302 4.5 45.2 1.0 H51N B:NAD302 4.6 39.8 1.0 C1D B:NAD302 4.7 43.1 1.0 O17 B:TCL301 4.7 39.5 1.0 CE B:MET159 4.8 78.9 1.0 CA B:ALA196 4.8 32.6 1.0 O2A B:NAD302 5.0 33.4 1.0

Chlorine binding site 4 out of 48 in the Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and 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 B. Pseudomallei Fabi in Complex with Nad and Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:30.1 occ:1.00 CL14 A:TCL301 0.0 30.1 1.0 C2 A:TCL301 1.7 40.8 1.0 C1 A:TCL301 2.7 39.0 1.0 C3 A:TCL301 2.7 43.2 1.0 CE1 A:PHE203 3.5 48.1 1.0 CZ A:TYR146 3.5 34.5 1.0 CE1 A:TYR146 3.7 29.6 1.0 H4N A:NAD302 3.7 45.8 1.0 O7N A:NAD302 3.7 29.4 1.0 OH A:TYR146 3.8 38.8 1.0 CE2 A:TYR146 3.8 29.9 1.0 CA A:PRO191 4.0 36.2 1.0 C6 A:TCL301 4.0 34.8 1.0 C4 A:TCL301 4.0 37.1 1.0 CB A:PRO191 4.1 37.7 1.0 C4N A:NAD302 4.1 38.1 1.0 CD1 A:TYR146 4.1 29.4 1.0 CD1 A:PHE203 4.2 51.3 1.0 CD2 A:TYR146 4.2 38.5 1.0 CD1 A:ILE200 4.3 74.9 1.0 C7N A:NAD302 4.3 33.4 1.0 C3N A:NAD302 4.4 31.8 1.0 CG A:TYR146 4.4 29.5 1.0 CZ A:PHE203 4.4 43.8 1.0 C5 A:TCL301 4.5 35.3 1.0 N A:PRO191 4.7 38.5 1.0 C5N A:NAD302 4.8 29.1 1.0

Chlorine binding site 5 out of 48 in the Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and 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 B. Pseudomallei Fabi in Complex with Nad and Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:82.8 occ:1.00 CL15 A:TCL301 0.0 82.8 1.0 C11 A:TCL301 1.7 42.0 1.0 C10 A:TCL301 2.7 47.8 1.0 C12 A:TCL301 2.7 38.6 1.0 N A:ALA95 3.3 30.9 1.0 CD1 A:ILE100 3.4 63.7 1.0 O A:ALA95 3.4 56.5 1.0 O A:HOH436 3.5 37.5 1.0 C9 A:TCL301 4.0 36.2 1.0 C13 A:TCL301 4.0 37.0 1.0 CA A:ALA95 4.1 53.9 1.0 C A:PHE94 4.1 39.4 1.0 CA A:PHE94 4.1 43.8 1.0 C A:ALA95 4.2 52.1 1.0 CB A:ALA95 4.2 45.1 1.0 C8 A:TCL301 4.5 30.6 1.0 CG1 A:ILE100 4.6 63.3 1.0 CD1 A:PHE94 4.7 36.0 1.0 CG2 A:ILE100 4.8 63.4 1.0 N A:PHE94 5.0 47.1 1.0

Chlorine binding site 6 out of 48 in the Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and 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 B. Pseudomallei Fabi in Complex with Nad and Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:0.7 occ:1.00 CL16 A:TCL301 0.0 0.7 1.0 C9 A:TCL301 1.7 36.2 1.0 H3D A:NAD302 2.5 61.1 1.0 C10 A:TCL301 2.7 47.8 1.0 C8 A:TCL301 2.7 30.6 1.0 H2D A:NAD302 2.9 52.1 1.0 O7 A:TCL301 3.0 42.9 1.0 HO2N A:NAD302 3.1 35.4 1.0 C2D A:NAD302 3.2 43.4 1.0 C3D A:NAD302 3.2 50.9 1.0 O A:GLY93 3.3 64.4 1.0 O2D A:NAD302 3.4 29.5 1.0 CA A:GLY93 3.4 55.1 1.0 C A:GLY93 3.5 58.6 1.0 CB A:ALA196 3.7 31.8 1.0 O5D A:NAD302 3.8 29.3 1.0 H52A A:NAD302 3.8 38.3 1.0 N A:GLY93 3.8 49.0 1.0 C11 A:TCL301 3.9 42.0 1.0 H51A A:NAD302 4.0 38.3 1.0 C13 A:TCL301 4.0 37.0 1.0 O3D A:NAD302 4.0 61.8 1.0 C5 A:TCL301 4.3 35.3 1.0 C5B A:NAD302 4.4 31.9 1.0 C4D A:NAD302 4.4 47.0 1.0 H51N A:NAD302 4.4 56.3 1.0 N A:PHE94 4.4 47.1 1.0 C5D A:NAD302 4.4 46.9 1.0 CE A:MET159 4.4 88.2 1.0 C12 A:TCL301 4.5 38.6 1.0 C A:ILE92 4.7 43.4 1.0 HO3N A:NAD302 4.7 74.1 1.0 C1D A:NAD302 4.8 29.1 1.0 O17 A:TCL301 4.8 40.2 1.0 H2N A:NAD302 4.9 52.8 1.0 O3 A:NAD302 4.9 44.5 1.0 PN A:NAD302 4.9 47.8 1.0

Chlorine binding site 7 out of 48 in the Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and 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 B. Pseudomallei Fabi in Complex with Nad and Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:59.1 occ:1.00 CL14 C:TCL301 0.0 59.1 1.0 C2 C:TCL301 1.7 40.0 1.0 C3 C:TCL301 2.7 40.6 1.0 C1 C:TCL301 2.7 33.5 1.0 CZ C:TYR146 3.4 44.8 1.0 H4N C:NAD302 3.4 48.3 1.0 O7N C:NAD302 3.5 44.9 1.0 CE1 C:TYR146 3.6 32.9 1.0 CE2 C:TYR146 3.7 36.0 1.0 CE1 C:PHE203 3.7 51.7 1.0 OH C:TYR146 3.8 51.1 1.0 C4N C:NAD302 3.8 40.2 1.0 CD1 C:TYR146 3.9 32.8 1.0 C4 C:TCL301 4.0 43.7 1.0 C6 C:TCL301 4.0 35.7 1.0 CD2 C:TYR146 4.0 40.0 1.0 C7N C:NAD302 4.1 37.6 1.0 CD1 C:ILE200 4.1 56.5 1.0 C3N C:NAD302 4.1 40.0 1.0 CG C:TYR146 4.2 32.6 1.0 CA C:PRO191 4.2 47.6 1.0 CB C:PRO191 4.4 34.1 1.0 CD1 C:PHE203 4.5 53.4 1.0 C5 C:TCL301 4.5 43.6 1.0 C5N C:NAD302 4.6 33.7 1.0 CZ C:PHE203 4.7 46.5 1.0 H5N C:NAD302 4.8 40.5 1.0 N C:PRO191 4.9 42.8 1.0 CE1 C:TYR156 4.9 41.4 1.0

Chlorine binding site 8 out of 48 in the Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and 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 B. Pseudomallei Fabi in Complex with Nad and Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:74.8 occ:1.00 CL15 C:TCL301 0.0 74.8 1.0 C11 C:TCL301 1.7 70.9 1.0 C10 C:TCL301 2.7 64.8 1.0 C12 C:TCL301 2.7 73.5 1.0 N C:ALA95 3.1 58.2 1.0 O C:ALA95 3.2 58.6 1.0 CD1 C:ILE100 3.5 81.4 1.0 CA C:ALA95 3.8 57.9 1.0 C C:PHE94 3.9 58.0 1.0 CB C:ALA95 3.9 54.7 1.0 C C:ALA95 4.0 59.4 1.0 C9 C:TCL301 4.0 63.6 1.0 C13 C:TCL301 4.0 64.9 1.0 CA C:PHE94 4.0 65.0 1.0 C8 C:TCL301 4.5 62.3 1.0 CG1 C:ILE100 4.6 74.7 1.0 CG2 C:ILE100 4.6 69.9 1.0 CD1 C:PHE94 4.7 65.9 1.0 N C:PHE94 4.8 65.0 1.0 SD C:MET159 4.9 59.1 1.0 O C:PHE94 4.9 50.4 1.0

Chlorine binding site 9 out of 48 in the Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and 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 B. Pseudomallei Fabi in Complex with Nad and Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:95.0 occ:1.00 CL16 C:TCL301 0.0 95.0 1.0 C9 C:TCL301 1.7 63.6 1.0 H3D C:NAD302 2.7 41.4 1.0 C10 C:TCL301 2.7 64.8 1.0 C8 C:TCL301 2.7 62.3 1.0 O7 C:TCL301 2.9 55.6 1.0 H2D C:NAD302 3.0 41.1 1.0 O C:GLY93 3.2 71.5 1.0 H52A C:NAD302 3.2 54.8 1.0 CA C:GLY93 3.5 61.1 1.0 C C:GLY93 3.5 65.8 1.0 C3D C:NAD302 3.5 34.5 1.0 C2D C:NAD302 3.5 34.3 1.0 CB C:ALA196 3.6 47.8 1.0 N C:GLY93 3.8 63.8 1.0 O2D C:NAD302 3.9 33.8 1.0 O5D C:NAD302 4.0 50.9 1.0 C11 C:TCL301 4.0 70.9 1.0 C13 C:TCL301 4.0 64.9 1.0 C5B C:NAD302 4.1 45.7 1.0 H51N C:NAD302 4.2 53.3 1.0 H51A C:NAD302 4.3 54.8 1.0 C5 C:TCL301 4.3 43.6 1.0 HO3N C:NAD302 4.3 41.1 1.0 O3D C:NAD302 4.4 34.2 1.0 N C:PHE94 4.4 65.0 1.0 C5D C:NAD302 4.5 44.4 1.0 C12 C:TCL301 4.5 73.5 1.0 C4D C:NAD302 4.5 36.5 1.0 HO2N C:NAD302 4.6 40.5 1.0 CE C:MET159 4.6 70.9 1.0 C C:ILE92 4.7 34.7 1.0 O4B C:NAD302 4.8 48.7 1.0 O17 C:TCL301 4.8 33.4 1.0 HOA2 C:NAD302 4.9 72.8 1.0 O3 C:NAD302 4.9 53.6 1.0 C4B C:NAD302 5.0 49.0 1.0

Chlorine binding site 10 out of 48 in the Crystal Structure of B. Pseudomallei Fabi in Complex with Nad and 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 B. Pseudomallei Fabi in Complex with Nad and Triclosan within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl301 b:30.7 occ:1.00 CL14 D:TCL301 0.0 30.7 1.0 C2 D:TCL301 1.7 55.4 1.0 C1 D:TCL301 2.7 61.4 1.0 C3 D:TCL301 2.7 50.6 1.0 CE1 D:PHE203 3.4 43.8 1.0 O7N D:NAD302 3.6 39.6 1.0 CZ D:TYR146 3.6 31.2 1.0 H4N D:NAD302 3.7 33.8 1.0 CE1 D:TYR146 3.7 29.5 1.0 OH D:TYR146 3.8 39.0 1.0 CE2 D:TYR146 3.9 32.6 1.0 C6 D:TCL301 4.0 59.5 1.0 C4 D:TCL301 4.0 58.1 1.0 CA D:PRO191 4.0 31.2 1.0 CB D:PRO191 4.1 28.0 1.0 C4N D:NAD302 4.1 28.1 1.0 CD1 D:PHE203 4.2 47.1 1.0 CD1 D:ILE200 4.2 48.1 1.0 CD1 D:TYR146 4.2 29.6 1.0 C7N D:NAD302 4.3 36.7 1.0 CZ D:PHE203 4.3 40.4 1.0 CD2 D:TYR146 4.4 33.9 1.0 C3N D:NAD302 4.4 36.4 1.0 C5 D:TCL301 4.5 60.7 1.0 CG D:TYR146 4.5 28.5 1.0 N D:PRO191 4.7 27.8 1.0 C5N D:NAD302 4.9 29.8 1.0

C.Neckles, S.Eltschkner, J.E.Cummings, M.Hirschbeck, F.Daryaee, G.R.Bommineni, Z.Zhang, L.Spagnuolo, W.Yu, S.Davoodi, R.A.Slayden, C.Kisker, P.J.Tonge. Rationalizing the Binding Kinetics For the Inhibition of the Burkholderia Pseudomallei FABI1 Enoyl-Acp Reductase. Biochemistry V. 56 1865 2017.
ISSN: ISSN 1520-4995
PubMed: 28225601
DOI: 10.1021/ACS.BIOCHEM.6B01048