Fluorine in PDB 4kpe: Novel Fluoroquinolones in Complex with Topoisomerase IV From S. Pneumoniae and E-Site G-Gate

All present enzymatic activity of Novel Fluoroquinolones in Complex with Topoisomerase IV From S. Pneumoniae and E-Site G-Gate:
5.99.1.3;

The structure of Novel Fluoroquinolones in Complex with Topoisomerase IV From S. Pneumoniae and E-Site G-Gate, PDB code: 4kpe was solved by I.Laponogov, X.-S.Pan, D.A.Vesekov, R.T.Cirz, A.S.Wagman, H.E.Moser, L.M.Fisher, M.R.Sanderson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.82 / 3.43
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	157.830, 157.830, 210.710, 90.00, 90.00, 120.00
R / Rfree (%)	15.4 / 19.5

The structure of Novel Fluoroquinolones in Complex with Topoisomerase IV From S. Pneumoniae and E-Site G-Gate also contains other interesting chemical elements:

Magnesium

(Mg)

6 atoms

The binding sites of Fluorine atom in the Novel Fluoroquinolones in Complex with Topoisomerase IV From S. Pneumoniae and E-Site G-Gate (pdb code 4kpe). 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 Fluoroquinolones in Complex with Topoisomerase IV From S. Pneumoniae and E-Site G-Gate, PDB code: 4kpe:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Novel Fluoroquinolones in Complex with Topoisomerase IV From S. Pneumoniae and E-Site G-Gate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Novel Fluoroquinolones in Complex with Topoisomerase IV From S. Pneumoniae and E-Site G-Gate within 5.0Å range: probe atom residue distance (Å) B Occ F:F101 b:68.3 occ:1.00 F26 F:AF5101 0.0 68.3 1.0 C25 F:AF5101 1.4 68.6 1.0 C27 F:AF5101 2.4 73.2 1.0 C24 F:AF5101 2.4 65.8 1.0 H202 F:AF5101 2.4 81.1 1.0 H271 F:AF5101 2.5 87.8 1.0 N19 F:AF5101 2.8 66.0 1.0 C20 F:AF5101 2.8 67.6 1.0 H201 F:AF5101 2.9 81.1 1.0 C2 F:DC4 3.0 62.8 1.0 N3 F:DC4 3.0 64.2 1.0 N1 F:DC4 3.1 61.3 1.0 C4 F:DC4 3.1 64.4 1.0 N7 F:DA5 3.2 62.0 1.0 C6 F:DC4 3.2 56.9 1.0 C5 F:DC4 3.2 55.1 1.0 C5 F:DA5 3.3 62.1 1.0 C14 F:AF5101 3.7 63.5 1.0 C12 F:AF5101 3.7 74.5 1.0 C8 F:DA5 3.7 63.1 1.0 O2 F:DC4 3.7 62.6 1.0 C6 F:DA5 3.7 62.1 1.0 N4 F:DC4 3.9 60.5 1.0 C4 F:DA5 3.9 62.3 1.0 N6 F:DA5 3.9 61.3 1.0 C1' F:DC4 4.0 65.6 1.0 C2' F:DC4 4.1 60.2 1.0 N9 F:DA5 4.1 61.1 1.0 C13 F:AF5101 4.2 68.3 1.0 C18 F:AF5101 4.2 58.2 1.0 C21 F:AF5101 4.3 67.0 1.0 N1 H:DG1 4.3 70.4 1.0 H221 F:AF5101 4.3 75.2 1.0 H181 F:AF5101 4.5 69.8 1.0 N1 F:DA5 4.5 63.4 1.0 C22 F:AF5101 4.6 62.7 1.0 H212 F:AF5101 4.6 80.5 1.0 N2 H:DG1 4.7 72.4 1.0 N3 F:DA5 4.8 64.8 1.0 C10 F:AF5101 4.8 80.3 1.0 C15 F:AF5101 4.8 59.5 1.0 C2 H:DG1 4.9 70.2 1.0 H211 F:AF5101 4.9 80.5 1.0 O11 F:AF5101 4.9 84.3 1.0 C2 F:DA5 4.9 64.8 1.0 O4' F:DA5 4.9 58.3 1.0 O6 H:DG1 4.9 70.1 1.0 C6 H:DG1 4.9 67.5 1.0

Fluorine binding site 2 out of 2 in the Novel Fluoroquinolones in Complex with Topoisomerase IV From S. Pneumoniae and E-Site G-Gate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Novel Fluoroquinolones in Complex with Topoisomerase IV From S. Pneumoniae and E-Site G-Gate within 5.0Å range: probe atom residue distance (Å) B Occ H:F101 b:87.3 occ:1.00 F26 H:AF5101 0.0 87.3 1.0 C25 H:AF5101 1.4 86.2 1.0 C27 H:AF5101 2.3 88.9 1.0 C24 H:AF5101 2.4 85.9 1.0 H202 H:AF5101 2.4 98.9 1.0 H271 H:AF5101 2.5 0.7 1.0 H201 H:AF5101 2.6 98.9 1.0 C20 H:AF5101 2.7 82.4 1.0 N19 H:AF5101 2.8 80.5 1.0 N3 H:DT4 2.9 64.5 1.0 C2 H:DT4 2.9 65.5 1.0 C4 H:DT4 3.1 62.9 1.0 N7 H:DA5 3.1 60.4 1.0 N1 H:DT4 3.2 67.7 1.0 C5 H:DT4 3.3 66.5 1.0 C6 H:DT4 3.3 67.1 1.0 C5 H:DA5 3.4 60.5 1.0 C8 H:DA5 3.5 63.7 1.0 O2 H:DT4 3.6 64.0 1.0 C14 H:AF5101 3.6 94.6 1.0 C12 H:AF5101 3.6 93.1 1.0 O4 H:DT4 3.8 61.4 1.0 C6 H:DA5 3.9 58.0 1.0 C4 H:DA5 4.0 62.8 1.0 N1 F:DA1 4.1 77.6 1.0 C1' H:DT4 4.1 70.1 1.0 N9 H:DA5 4.1 64.6 1.0 N6 H:DA5 4.1 58.5 1.0 C2' H:DT4 4.1 65.4 1.0 C13 H:AF5101 4.2 95.0 1.0 C21 H:AF5101 4.2 81.2 1.0 C18 H:AF5101 4.3 77.0 1.0 C7 H:DT4 4.3 70.2 1.0 H181 H:AF5101 4.6 92.3 1.0 H221 H:AF5101 4.6 93.9 1.0 N6 F:DA1 4.6 67.1 1.0 H212 H:AF5101 4.6 97.5 1.0 C6 F:DA1 4.7 72.2 1.0 C2 F:DA1 4.7 80.6 1.0 C22 H:AF5101 4.7 78.3 1.0 C10 H:AF5101 4.8 92.8 1.0 H211 H:AF5101 4.8 97.5 1.0 N1 H:DA5 4.8 54.6 1.0 C15 H:AF5101 4.8 0.1 1.0 O11 H:AF5101 4.9 90.7 1.0 N3 H:DA5 4.9 61.8 1.0 O4' H:DA5 4.9 58.2 1.0 H172 H:AF5101 5.0 82.0 1.0

I.Laponogov, X.-S.Pan, D.A.Vesekov, R.T.Cirz, A.S.Wagman, H.E.Moser, L.M.Fisher, M.R.Sanderson. Novel Fluoroquinolones in Complex with Topoisomerase IV From S. Pneumoniae and E-Site G-Gate To Be Published.