Sodium in PDB 4unq: Mtb Tmk in Complex with Compound 36

All present enzymatic activity of Mtb Tmk in Complex with Compound 36:
2.7.4.9;

The structure of Mtb Tmk in Complex with Compound 36, PDB code: 4unq was solved by J.A.Read, S.Hussein, H.Gingell, J.Tucker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.36 / 2.30
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	75.459, 75.459, 71.579, 90.00, 90.00, 120.00
R / Rfree (%)	17.5 / 21.3

The structure of Mtb Tmk in Complex with Compound 36 also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Sodium atom in the Mtb Tmk in Complex with Compound 36 (pdb code 4unq). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total only one binding site of Sodium was determined in the Mtb Tmk in Complex with Compound 36, PDB code: 4unq:

Sodium binding site 1 out of 1 in the Mtb Tmk in Complex with Compound 36


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Mtb Tmk in Complex with Compound 36 within 5.0Å range: probe atom residue distance (Å) B Occ B:Na1211 b:63.4 occ:1.00 NZ B:LYS13 3.1 51.8 1.0 N B:GLY12 3.4 48.0 1.0 N B:GLY10 3.5 49.0 1.0 N B:LYS13 3.6 46.0 1.0 O B:VAL8 3.8 40.8 1.0 O B:HOH2005 3.8 34.8 1.0 N B:ALA11 3.8 47.0 1.0 CA B:GLY12 4.1 48.8 1.0 CB B:LYS13 4.1 44.2 1.0 CA B:GLY10 4.1 50.3 1.0 C B:GLY10 4.2 49.2 1.0 CE B:LYS13 4.2 47.8 1.0 CG B:LYS13 4.2 43.9 1.0 C B:ALA11 4.4 46.8 1.0 CA B:ALA11 4.4 46.1 1.0 CB B:ALA11 4.4 43.7 1.0 C B:GLY12 4.4 47.5 1.0 C B:ASP9 4.4 47.8 1.0 CA B:LYS13 4.5 45.4 1.0 CA B:ASP9 4.5 46.5 1.0 CD B:LYS13 4.8 45.5 1.0 C B:VAL8 4.8 40.5 1.0 O B:GLY10 5.0 50.1 1.0

M.Naik, A.Raichurkar, B.S.Bandodkar, B.V.Varun, S.Bhat, R.Kalkhambkar, K.Murugan, R.Menon, J.Bhat, B.Paul, H.Iyer, S.Hussein, J.A.Tucker, M.Vogtherr, K.J.Embrey, H.Mcmiken, S.Prasad, A.Gill, B.G.Ugarkar, J.Venkatraman, J.Read, M.Panda. Structure Guided Lead Generation For M. Tuberculosis Thymidylate Kinase (Mtb Tmk): Discovery of 3-Cyanopyridone and 1,6-Naphthyridin-2-One As Potent Inhibitors. J.Med.Chem. V. 58 753 2015.
ISSN: ISSN 0022-2623
PubMed: 25486447
DOI: 10.1021/JM5012947