Barium in PDB 6za6: M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+

All present enzymatic activity of M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+:
4.2.99.21; 5.4.4.2; 5.4.99.5;

The structure of M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+, PDB code: 6za6 was solved by M.Mori, S.Villa, F.Meneghetti, M.Bellinzoni, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.63 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	88.040, 116.900, 94.090, 90.00, 91.60, 90.00
R / Rfree (%)	19.6 / 21.4

The structure of M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+ also contains other interesting chemical elements:

Chlorine

(Cl)

5 atoms

The binding sites of Barium atom in the M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+ (pdb code 6za6). This binding sites where shown within 5.0 Angstroms radius around Barium atom.
In total 2 binding sites of Barium where determined in the M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+, PDB code: 6za6:
Jump to Barium binding site number: 1; 2;

Barium binding site 1 out of 2 in the M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+


Mono view


Stereo pair view

A full contact list of Barium with other atoms in the Ba binding site number 1 of M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Ba502 b:25.2 occ:0.80 O B:GLY421 2.6 26.5 1.0 OE1 B:GLU434 2.8 22.6 1.0 O3 B:PO4503 2.8 28.9 1.0 OE2 B:GLU297 2.8 33.2 1.0 OE1 B:GLU431 2.9 29.9 1.0 O B:HOH605 2.9 24.1 1.0 OE1 B:GLU297 2.9 31.3 1.0 O B:HOH659 3.0 34.2 1.0 OE2 B:GLU431 3.2 36.2 1.0 CD B:GLU297 3.2 32.1 1.0 CD B:GLU431 3.4 30.8 1.0 C B:GLY421 3.7 26.5 1.0 CD B:GLU434 3.8 27.9 1.0 N B:GLY421 3.9 26.3 1.0 OE2 B:GLU434 4.0 31.4 1.0 P B:PO4503 4.1 30.1 1.0 CA B:GLY421 4.1 26.7 1.0 O2 B:PO4503 4.3 29.2 1.0 O B:HOH730 4.3 30.9 1.0 O B:HOH891 4.5 46.5 1.0 O4 B:PO4503 4.5 31.0 1.0 CB B:ALA420 4.7 24.8 1.0 C B:ALA420 4.8 24.9 1.0 CG B:GLU297 4.8 31.0 1.0 OG B:SER426 4.9 30.3 1.0 N B:ILE422 4.9 25.1 1.0 OE2 B:GLU294 4.9 32.1 1.0 OE1 B:GLU294 4.9 31.8 1.0 CG B:GLU431 4.9 28.3 1.0

Barium binding site 2 out of 2 in the M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+


Mono view


Stereo pair view

A full contact list of Barium with other atoms in the Ba binding site number 2 of M. Tuberculosis Salicylate Synthase Mbti in Complex with BA2+ within 5.0Å range: probe atom residue distance (Å) B Occ D:Ba502 b:31.7 occ:0.80 O D:GLY421 2.7 33.4 1.0 O D:HOH797 2.8 35.3 1.0 O D:HOH628 2.8 33.6 1.0 OE2 D:GLU297 2.8 38.8 1.0 O4 D:PO4503 2.9 34.6 1.0 OE1 D:GLU434 2.9 35.8 1.0 OE1 D:GLU431 2.9 41.2 1.0 OE1 D:GLU297 2.9 37.5 1.0 OE2 D:GLU431 3.2 46.7 1.0 CD D:GLU297 3.3 38.1 1.0 CD D:GLU431 3.4 43.6 1.0 C D:GLY421 3.8 34.3 1.0 CD D:GLU434 3.8 39.3 1.0 OE2 D:GLU434 4.0 40.7 1.0 N D:GLY421 4.0 35.0 1.0 P D:PO4503 4.0 36.0 1.0 CA D:GLY421 4.3 34.6 1.0 O1 D:PO4503 4.3 35.8 1.0 O2 D:PO4503 4.4 35.6 1.0 O D:HOH630 4.5 37.1 1.0 CB D:ALA420 4.7 34.7 1.0 CG D:GLU297 4.8 37.6 1.0 C D:ALA420 4.8 35.5 1.0 OG D:SER426 4.9 43.8 1.0 OE2 D:GLU294 4.9 39.2 1.0 N D:ILE422 4.9 34.1 1.0 CG D:GLU431 4.9 40.8 1.0 OE1 D:GLU294 4.9 37.8 1.0

M.Mori, G.Stelitano, A.Gelain, E.Pini, L.R.Chiarelli, J.C.Sammartino, G.Poli, T.Tuccinardi, G.Beretta, A.Porta, M.Bellinzoni, S.Villa, F.Meneghetti. Shedding X-Ray Light on the Role of Magnesium in the Activity Ofmycobacterium Tuberculosissalicylate Synthase (Mbti) For Drug Design. J.Med.Chem. V. 63 7066 2020.
ISSN: ISSN 0022-2623
PubMed: 32530281
DOI: 10.1021/ACS.JMEDCHEM.0C00373