Fluorine in PDB 4bul: Novel Hydroxyl Tricyclics (E.G. GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases

All present enzymatic activity of Novel Hydroxyl Tricyclics (E.G. GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases:
5.99.1.3;

The structure of Novel Hydroxyl Tricyclics (E.G. GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases, PDB code: 4bul was solved by T.J.Miles, A.J.Hennessy, B.Bax, G.Brooks, B.S.Brown, P.Brown, N.Cailleau, D.Chen, S.Dabbs, D.T.Davies, J.M.Esken, I.Giordano, J.L.Hoover, J.Huang, G.E.Jones, S.K.K.Sukmar, C.Spitzfaden, R.E.Markwell, E.A.Minthorn, S.Rittenhouse, M.N.Gwynn, N.D.Pearson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.79 / 2.60
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	93.871, 93.871, 416.439, 90.00, 90.00, 120.00
R / Rfree (%)	14.4 / 18.3

The structure of Novel Hydroxyl Tricyclics (E.G. GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases also contains other interesting chemical elements:

Manganese

(Mn)

4 atoms

The binding sites of Fluorine atom in the Novel Hydroxyl Tricyclics (E.G. GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases (pdb code 4bul). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Novel Hydroxyl Tricyclics (E.G. GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases, PDB code: 4bul:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Novel Hydroxyl Tricyclics (E.G. GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Novel Hydroxyl Tricyclics (E.G. GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases within 5.0Å range: probe atom residue distance (Å) B Occ F:F1020 b:32.7 occ:0.60 F27 F:AE81020 0.0 32.7 0.6 O34 F:AE81020 0.6 38.3 0.4 C26 F:AE81020 1.3 34.9 0.6 C33 F:AE81020 1.7 39.9 0.4 C25 F:AE81020 2.3 34.7 0.6 C28 F:AE81020 2.4 35.8 0.6 N23 F:AE81020 2.7 39.6 0.4 C32 F:AE81020 2.8 41.1 0.4 C2 F:AE81020 3.0 35.1 0.6 C3 F:AE81020 3.2 34.1 0.6 O1 F:AE81020 3.2 34.8 0.6 C22 F:AE81020 3.3 40.8 0.4 N1 G:DT10 3.3 39.7 0.5 N1 F:DT10 3.4 37.9 0.5 C6 G:DT10 3.4 38.6 0.5 C6 F:DT10 3.5 37.0 0.5 C2' G:DT10 3.5 42.0 0.5 C2 F:DT10 3.5 37.8 0.5 C2' F:DT10 3.5 39.5 0.5 C2 G:DT10 3.5 39.6 0.5 C24 F:AE81020 3.6 34.2 0.6 N7 G:DA11 3.6 43.8 0.5 N29 F:AE81020 3.6 37.2 0.6 N3 F:DT10 3.7 37.0 0.5 C5 G:DT10 3.7 37.6 0.5 N3 G:DT10 3.7 38.4 0.5 C5 F:DT10 3.7 36.2 0.5 C4 F:DT10 3.8 36.3 0.5 C4 G:DT10 3.9 37.6 0.5 C1' G:DT10 3.9 41.4 0.5 C8 G:DA11 3.9 45.5 0.5 C24 F:AE81020 4.0 39.5 0.4 C1' F:DT10 4.0 39.0 0.5 N7 F:DA11 4.0 40.3 0.5 C31 F:AE81020 4.0 41.4 0.4 O2 F:DT10 4.1 38.5 0.5 C30 F:AE81020 4.1 35.5 0.6 O2 G:DT10 4.1 40.5 0.5 C8 F:DA11 4.2 41.8 0.5 C5 G:DA11 4.3 43.1 0.5 C22 F:AE81020 4.5 34.4 0.6 N4 F:AE81020 4.5 34.5 0.6 C5 F:DA11 4.5 39.8 0.5 C30 F:AE81020 4.5 40.0 0.4 C7 G:DT10 4.6 36.3 0.5 N23 F:AE81020 4.6 34.8 0.6 O4 F:DT10 4.6 36.2 0.5 C7 F:DT10 4.6 35.0 0.5 O4 G:DT10 4.6 37.4 0.5 C5 F:AE81020 4.7 33.9 0.6 C2 F:AE81020 4.7 39.6 0.4 N9 G:DA11 4.8 46.2 0.5 N9 F:DA11 4.8 42.3 0.5 C6 G:DA11 4.9 41.6 0.5 C3' F:DT10 4.9 40.4 0.5 C25 F:AE81020 4.9 39.6 0.4 C3' G:DT10 4.9 43.5 0.5 C4 G:DA11 5.0 45.0 0.5 N6 G:DA11 5.0 39.7 0.5 N1 E:DA11 5.0 40.6 0.5

Fluorine binding site 2 out of 2 in the Novel Hydroxyl Tricyclics (E.G. GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Novel Hydroxyl Tricyclics (E.G. GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases within 5.0Å range: probe atom residue distance (Å) B Occ F:F1020 b:38.3 occ:0.40 F27 F:AE81020 0.0 38.3 0.4 O34 F:AE81020 0.6 35.1 0.6 C26 F:AE81020 1.3 39.2 0.4 C33 F:AE81020 1.7 35.1 0.6 C25 F:AE81020 2.4 39.6 0.4 C28 F:AE81020 2.4 38.8 0.4 N23 F:AE81020 2.7 34.8 0.6 C32 F:AE81020 2.7 34.6 0.6 C2 F:AE81020 3.1 39.6 0.4 C2 H:DT10 3.3 36.9 0.5 C3 F:AE81020 3.3 39.4 0.4 C22 F:AE81020 3.3 34.4 0.6 N1 H:DT10 3.3 37.1 0.5 O1 F:AE81020 3.3 40.0 0.4 C2' H:DT10 3.3 38.7 0.5 C2 E:DT10 3.3 35.3 0.5 N1 E:DT10 3.3 35.6 0.5 C2' E:DT10 3.4 37.5 0.5 N3 H:DT10 3.5 35.6 0.5 N3 E:DT10 3.5 34.4 0.5 C6 E:DT10 3.6 34.1 0.5 C24 F:AE81020 3.6 39.5 0.4 C6 H:DT10 3.6 35.7 0.5 N29 F:AE81020 3.6 39.4 0.4 O2 H:DT10 3.7 37.4 0.5 N7 E:DA11 3.7 41.0 0.5 C4 E:DT10 3.8 33.7 0.5 C5 E:DT10 3.8 33.4 0.5 C4 H:DT10 3.8 34.9 0.5 O2 E:DT10 3.8 35.5 0.5 C5 H:DT10 3.9 34.8 0.5 C1' H:DT10 3.9 38.7 0.5 N7 H:DA11 3.9 39.2 0.5 C1' E:DT10 4.0 37.3 0.5 C24 F:AE81020 4.0 34.2 0.6 C31 F:AE81020 4.0 34.6 0.6 C8 E:DA11 4.1 42.2 0.5 C30 F:AE81020 4.1 40.0 0.4 C8 H:DA11 4.1 40.8 0.5 C5 E:DA11 4.5 40.9 0.5 O4 E:DT10 4.5 33.9 0.5 C22 F:AE81020 4.5 40.8 0.4 C5 H:DA11 4.5 39.2 0.5 C30 F:AE81020 4.5 35.5 0.6 N4 F:AE81020 4.5 39.1 0.4 O4 H:DT10 4.6 34.6 0.5 N23 F:AE81020 4.6 39.6 0.4 C5 F:AE81020 4.7 39.1 0.4 C3' H:DT10 4.7 39.9 0.5 C7 E:DT10 4.7 32.4 0.5 C2 F:AE81020 4.8 35.1 0.6 O5' H:DA11 4.8 42.5 0.5 OP2 E:DA11 4.8 42.2 0.5 N9 H:DA11 4.8 41.4 0.5 N1 G:DA11 4.8 42.2 0.5 C3' E:DT10 4.8 38.8 0.5 C7 H:DT10 4.9 34.1 0.5 N1 F:DA11 4.9 38.9 0.5 N9 E:DA11 4.9 42.6 0.5 O4' H:DT10 4.9 39.2 0.5 C25 F:AE81020 5.0 34.7 0.6

T.J.Miles, A.J.Hennessy, B.Bax, G.Brooks, B.S.Brown, P.Brown, N.Cailleau, D.Chen, S.Dabbs, D.T.Davies, J.M.Esken, I.Giordano, J.L.Hoover, J.Huang, G.E.Jones, S.K.Kusalakumari Sukmar, C.Spitzfaden, R.E.Markwell, E.A.Minthorn, S.Rittenhouse, M.N.Gwynn, N.D.Pearson. Novel Hydroxyl Tricyclics (E.G., GSK966587) As Potent Inhibitors of Bacterial Type Iia Topoisomerases. Bioorg.Med.Chem.Lett. V. 23 5437 2013.
ISSN: ISSN 0960-894X
PubMed: 23968823
DOI: 10.1016/J.BMCL.2013.07.013