Magnesium in PDB 4unr: Mtb Tmk in Complex with Compound 23

All present enzymatic activity of Mtb Tmk in Complex with Compound 23:
2.7.4.9;

The structure of Mtb Tmk in Complex with Compound 23, PDB code: 4unr 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)	65.39 / 1.98
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	75.508, 75.508, 71.447, 90.00, 90.00, 120.00
R / Rfree (%)	17.8 / 20.8

The binding sites of Magnesium atom in the Mtb Tmk in Complex with Compound 23 (pdb code 4unr). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Mtb Tmk in Complex with Compound 23, PDB code: 4unr:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Mtb Tmk in Complex with Compound 23


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Mtb Tmk in Complex with Compound 23 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1210 b:37.7 occ:1.00 O A:HOH2104 2.3 31.5 1.0 O A:LEU108 2.3 25.8 1.0 O A:HOH2103 2.3 19.3 1.0 O A:HOH2102 2.3 23.1 1.0 O A:HOH2108 2.6 27.1 1.0 O A:HOH2162 3.3 35.3 1.0 C A:LEU108 3.5 26.4 1.0 CG A:GLU110 4.2 27.6 1.0 O A:HIS109 4.2 27.9 1.0 CA A:LEU108 4.3 25.6 1.0 O A:HOH2058 4.3 36.3 1.0 O A:HOH2059 4.3 35.9 1.0 CB A:LEU108 4.3 25.8 1.0 C A:HIS109 4.4 27.4 1.0 N A:HIS109 4.5 26.3 1.0 CB A:HIS109 4.5 28.8 1.0 OE2 A:GLU110 4.5 27.2 1.0 CA A:HIS109 4.7 27.5 1.0 O A:HOH2060 4.8 41.1 1.0 CD A:GLU110 4.9 27.6 1.0 N A:GLU110 4.9 26.6 1.0

Magnesium binding site 2 out of 2 in the Mtb Tmk in Complex with Compound 23


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Mtb Tmk in Complex with Compound 23 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1210 b:38.2 occ:1.00 O B:HOH2044 2.1 24.5 1.0 O B:LEU108 2.3 28.2 1.0 O B:HOH2051 2.4 27.8 1.0 O B:HOH2045 2.5 24.5 1.0 C B:LEU108 3.5 28.4 1.0 CA B:LEU108 4.3 27.2 1.0 CB B:LEU108 4.3 26.4 1.0 O B:HIS109 4.4 29.5 1.0 CG B:GLU110 4.4 27.2 1.0 CB B:HIS109 4.4 31.4 1.0 C B:HIS109 4.4 29.2 1.0 N B:HIS109 4.5 28.7 1.0 CA B:HIS109 4.7 29.7 1.0 OE2 B:GLU110 4.8 27.9 1.0 N B:GLU110 4.9 28.0 1.0 CD2 B:LEU108 4.9 27.8 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