Sodium in PDB 4uns: Mtb Tmk in Complex with Compound 40

All present enzymatic activity of Mtb Tmk in Complex with Compound 40:
2.7.4.9;

The structure of Mtb Tmk in Complex with Compound 40, PDB code: 4uns 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)	65.40 / 2.18
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	75.513, 75.513, 71.817, 90.00, 90.00, 120.00
R / Rfree (%)	18.2 / 21.2

The binding sites of Sodium atom in the Mtb Tmk in Complex with Compound 40 (pdb code 4uns). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the Mtb Tmk in Complex with Compound 40, PDB code: 4uns:
Jump to Sodium binding site number: 1; 2;

Sodium binding site 1 out of 2 in the Mtb Tmk in Complex with Compound 40


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 40 within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1211 b:53.2 occ:1.00 O A:HOH2075 2.3 23.9 1.0 O A:HOH2076 2.5 25.7 1.0 O A:LEU108 2.5 33.1 1.0 O A:HOH2081 2.8 31.2 1.0 C A:LEU108 3.7 32.5 1.0 O A:HIS109 4.2 34.9 1.0 CG A:GLU110 4.3 32.8 1.0 CB A:HIS109 4.4 36.1 1.0 C A:HIS109 4.4 33.7 1.0 CA A:LEU108 4.5 31.4 1.0 CB A:LEU108 4.6 31.0 1.0 N A:HIS109 4.6 32.4 1.0 CA A:HIS109 4.7 34.1 1.0 OE2 A:GLU110 4.8 32.2 1.0 N A:GLU110 4.9 32.2 1.0

Sodium binding site 2 out of 2 in the Mtb Tmk in Complex with Compound 40


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Mtb Tmk in Complex with Compound 40 within 5.0Å range: probe atom residue distance (Å) B Occ B:Na1211 b:43.6 occ:1.00 O B:HOH2035 2.3 17.8 1.0 O B:HOH2036 2.3 31.6 1.0 O B:LEU108 2.4 36.6 1.0 O B:HOH2040 2.6 27.3 1.0 C B:LEU108 3.6 36.1 1.0 CG B:GLU110 4.3 34.6 1.0 CA B:LEU108 4.4 34.9 1.0 O B:HIS109 4.4 38.3 1.0 CB B:LEU108 4.4 34.1 1.0 C B:HIS109 4.5 37.0 1.0 CB B:HIS109 4.5 39.0 1.0 N B:HIS109 4.6 36.2 1.0 OE2 B:GLU110 4.7 34.0 1.0 CA B:HIS109 4.8 37.2 1.0 N B:GLU110 5.0 35.6 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