Fluorine in PDB 4qgh: S.Aureus Tmk in Complex with Potent Inhibitor Compound 47

All present enzymatic activity of S.Aureus Tmk in Complex with Potent Inhibitor Compound 47:
2.7.4.9;

The structure of S.Aureus Tmk in Complex with Potent Inhibitor Compound 47, PDB code: 4qgh was solved by N.B.Olivier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.36 / 1.78
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.639, 90.140, 50.455, 90.00, 99.37, 90.00
R / Rfree (%)	17.6 / 20.7

The structure of S.Aureus Tmk in Complex with Potent Inhibitor Compound 47 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the S.Aureus Tmk in Complex with Potent Inhibitor Compound 47 (pdb code 4qgh). 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 Tmk in Complex with Potent Inhibitor Compound 47, PDB code: 4qgh:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the S.Aureus Tmk in Complex with Potent Inhibitor Compound 47


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of S.Aureus Tmk in Complex with Potent Inhibitor Compound 47 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:16.7 occ:1.00 F27 A:32E301 0.0 16.7 1.0 C26 A:32E301 1.4 17.3 1.0 C25 A:32E301 2.3 16.7 1.0 C21 A:32E301 2.4 15.8 1.0 O28 A:32E301 2.7 16.4 1.0 C16 A:32E301 2.8 18.7 1.0 C29 A:32E301 3.1 15.7 1.0 C15 A:32E301 3.2 14.2 1.0 CZ A:PHE66 3.4 15.2 1.0 C30 A:32E301 3.6 15.0 1.0 C24 A:32E301 3.6 15.8 1.0 N14 A:32E301 3.6 16.6 1.0 C22 A:32E301 3.6 17.6 1.0 CE1 A:PHE66 3.6 16.3 1.0 C34 A:32E301 3.7 14.3 1.0 C19 A:32E301 3.9 26.5 1.0 C17 A:32E301 4.1 21.5 1.0 CD2 A:LEU52 4.1 26.9 1.0 C23 A:32E301 4.1 15.6 1.0 CG1 A:VAL51 4.2 19.4 1.0 C18 A:32E301 4.2 26.9 1.0 O A:HOH519 4.5 42.5 1.0 C31 A:32E301 4.6 14.2 1.0 C10 A:32E301 4.7 13.7 1.0 C13 A:32E301 4.7 14.5 1.0 CE2 A:PHE66 4.7 16.0 1.0 C33 A:32E301 4.7 15.7 1.0 C36 A:32E301 4.8 21.3 1.0 N4 A:32E301 5.0 11.8 1.0

Fluorine binding site 2 out of 2 in the S.Aureus Tmk in Complex with Potent Inhibitor Compound 47


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of S.Aureus Tmk in Complex with Potent Inhibitor Compound 47 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:19.3 occ:1.00 F27 B:32E301 0.0 19.3 1.0 C26 B:32E301 1.3 18.6 1.0 C25 B:32E301 2.3 20.1 1.0 C21 B:32E301 2.4 17.9 1.0 O28 B:32E301 2.7 18.6 1.0 C16 B:32E301 2.9 18.6 1.0 C29 B:32E301 3.1 16.8 1.0 C15 B:32E301 3.2 14.8 1.0 CZ B:PHE66 3.4 13.9 1.0 C24 B:32E301 3.6 23.8 1.0 C22 B:32E301 3.6 21.5 1.0 C30 B:32E301 3.6 13.9 1.0 CE1 B:PHE66 3.7 14.2 1.0 N14 B:32E301 3.7 15.2 1.0 C34 B:32E301 3.7 16.8 1.0 CD2 B:LEU52 3.8 31.1 1.0 C23 B:32E301 4.1 21.0 1.0 C17 B:32E301 4.1 22.1 1.0 C20 B:32E301 4.1 29.1 1.0 CG1 B:VAL51 4.3 19.1 1.0 C18 B:32E301 4.3 25.5 1.0 C10 B:32E301 4.6 13.4 1.0 CE2 B:PHE66 4.7 15.4 1.0 C31 B:32E301 4.7 12.2 1.0 C33 B:32E301 4.7 15.3 1.0 C13 B:32E301 4.7 13.7 1.0 C36 B:32E301 4.8 24.6 1.0 CG B:LEU52 4.8 29.6 1.0 N4 B:32E301 5.0 13.3 1.0

S.P.Kawatkar, T.A.Keating, N.B.Olivier, J.N.Breen, O.M.Green, S.Y.Guler, M.F.Hentemann, J.T.Loch, A.R.Mckenzie, J.V.Newman, L.G.Otterson, G.Martinez-Botella. Antibacterial Inhibitors of Gram-Positive Thymidylate Kinase: Structure-Activity Relationships and Chiral Preference of A New Hydrophobic Binding Region. J.Med.Chem. V. 57 4584 2014.
ISSN: ISSN 0022-2623
PubMed: 24828090
DOI: 10.1021/JM500463C