Fluorine in PDB 4p8o: S. Aureus Gyrase Bound to An Aminobenzimidazole Urea Inhibitor

All present enzymatic activity of S. Aureus Gyrase Bound to An Aminobenzimidazole Urea Inhibitor:
5.99.1.3;

The structure of S. Aureus Gyrase Bound to An Aminobenzimidazole Urea Inhibitor, PDB code: 4p8o was solved by M.D.Jacobs, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.92 / 2.40
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	143.460, 55.730, 50.800, 90.00, 100.42, 90.00
R / Rfree (%)	18.8 / 23.9

The binding sites of Fluorine atom in the S. Aureus Gyrase Bound to An Aminobenzimidazole Urea Inhibitor (pdb code 4p8o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the S. Aureus Gyrase Bound to An Aminobenzimidazole Urea Inhibitor, PDB code: 4p8o:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the S. Aureus Gyrase Bound to An Aminobenzimidazole Urea Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of S. Aureus Gyrase Bound to An Aminobenzimidazole Urea Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:30.8 occ:1.00 F28 A:883301 0.0 30.8 1.0 C27 A:883301 1.3 25.3 1.0 C26 A:883301 2.4 18.9 1.0 C29 A:883301 2.4 22.8 1.0 N25 A:883301 3.6 15.7 1.0 NH2 A:ARG84 3.6 20.4 1.0 C23 A:883301 3.6 20.9 1.0 C24 A:883301 4.1 18.9 1.0 CZ A:ARG84 4.2 27.7 1.0 NH1 A:ARG84 4.4 13.1 1.0 C11 A:883301 4.9 20.0 1.0

Fluorine binding site 2 out of 2 in the S. Aureus Gyrase Bound to An Aminobenzimidazole Urea Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of S. Aureus Gyrase Bound to An Aminobenzimidazole Urea Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:40.5 occ:1.00 F28 B:883301 0.0 40.5 1.0 C27 B:883301 1.4 32.4 1.0 C26 B:883301 2.4 28.7 1.0 C29 B:883301 2.4 28.6 1.0 NH2 B:ARG84 3.0 21.1 1.0 N25 B:883301 3.6 30.0 1.0 CZ B:ARG84 3.7 35.5 1.0 C23 B:883301 3.7 27.2 1.0 NH1 B:ARG84 3.9 29.3 1.0 C24 B:883301 4.1 29.5 1.0 NE B:ARG84 4.6 25.9 1.0 C11 B:883301 4.9 24.8 1.0

A.L.Grillot, A.Le Tiran, D.Shannon, E.Krueger, Y.Liao, H.O'dowd, Q.Tang, S.Ronkin, T.Wang, N.Waal, P.Li, D.Lauffer, E.Sizensky, G.J.Tanoury, E.Perola, T.H.Grossman, T.Doyle, B.Hanzelka, S.Jones, V.Dixit, N.Ewing, S.Liao, B.Boucher, M.Jacobs, Y.L.Bennani, P.S.Charifson. Second-Generation Antibacterial Benzimidazole Ureas: Discovery of A Preclinical Candidate with Reduced Metabolic Liability. J.Med.Chem. 2014.
ISSN: ISSN 0022-2623
PubMed: 25317480
DOI: 10.1021/JM500563G