Sodium in PDB 4bqp: Mtb Inha Complex with Methyl-Thiazole Compound 7

All present enzymatic activity of Mtb Inha Complex with Methyl-Thiazole Compound 7:
1.3.1.9;

The structure of Mtb Inha Complex with Methyl-Thiazole Compound 7, PDB code: 4bqp was solved by J.A.Read, H.Gingell, P.Madhavapeddi, P.S.Shirude, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.05 / 1.89
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	101.297, 81.304, 189.004, 90.00, 95.25, 90.00
R / Rfree (%)	20.8 / 23.34

The structure of Mtb Inha Complex with Methyl-Thiazole Compound 7 also contains other interesting chemical elements:

Fluorine

(F)

12 atoms

The binding sites of Sodium atom in the Mtb Inha Complex with Methyl-Thiazole Compound 7 (pdb code 4bqp). 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 Inha Complex with Methyl-Thiazole Compound 7, PDB code: 4bqp:

Sodium binding site 1 out of 1 in the Mtb Inha Complex with Methyl-Thiazole Compound 7


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Mtb Inha Complex with Methyl-Thiazole Compound 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1271 b:20.5 occ:1.00 O A:HOH2081 2.3 11.9 1.0 O A:ALA226 2.5 5.9 1.0 O A:HOH2085 2.5 14.9 1.0 O A:ASP223 2.6 6.5 1.0 O A:HOH2082 2.7 14.4 1.0 O A:GLN224 2.7 9.3 1.0 C A:GLN224 3.3 8.9 1.0 C A:ALA226 3.6 6.0 1.0 C A:ASP223 3.7 6.8 1.0 CA A:GLN224 3.7 6.6 1.0 N A:ALA226 4.0 3.6 1.0 N A:GLN224 4.1 5.8 1.0 CA A:ALA226 4.3 3.5 1.0 N A:GLY229 4.3 5.9 1.0 CA A:GLY229 4.3 5.6 1.0 C A:ARG225 4.3 5.4 1.0 N A:ARG225 4.3 6.5 1.0 N A:PRO227 4.5 5.2 1.0 CA A:PRO227 4.6 5.5 1.0 C A:PRO227 4.7 6.5 1.0 O A:PRO227 4.7 6.5 1.0 CB A:ALA226 4.7 3.5 1.0 CA A:ARG225 4.8 5.8 1.0 O A:ARG225 4.8 4.3 1.0 CA A:ASP223 5.0 5.2 1.0

P.S.Shirude, P.Madhavapeddi, M.Naik, K.Murugan, V.Shinde, R.Nandishaiah, J.Bhat, A.Kumar, S.Hameed, G.Holdgate, G.Davies, H.Mcmiken, N.Hegde, A.Ambady, J.Venkatraman, M.Panda, B.Bandodkar, V.K.Sambandamurthy, J.A.Read. Methyl-Thiazoles: A Novel Mode of Inhibition with the Potential to Develop Novel Inhibitors Targeting Inha in Mycobacterium Tuberculosis. J.Med.Chem. V. 56 8533 2013.
ISSN: ISSN 0022-2623
PubMed: 24107081
DOI: 10.1021/JM4012033