Magnesium in PDB 6za5: M. Tuberculosis Salicylate Synthase Mbti in Complex with Salicylate and MG2+

All present enzymatic activity of M. Tuberculosis Salicylate Synthase Mbti in Complex with Salicylate and MG2+:
4.2.99.21; 5.4.4.2; 5.4.99.5;

The structure of M. Tuberculosis Salicylate Synthase Mbti in Complex with Salicylate and MG2+, PDB code: 6za5 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)	154.83 / 2.11
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	193.973, 193.973, 257.034, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 21.7

The binding sites of Magnesium atom in the M. Tuberculosis Salicylate Synthase Mbti in Complex with Salicylate and MG2+ (pdb code 6za5). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the M. Tuberculosis Salicylate Synthase Mbti in Complex with Salicylate and MG2+, PDB code: 6za5:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the M. Tuberculosis Salicylate Synthase Mbti in Complex with Salicylate and MG2+


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of M. Tuberculosis Salicylate Synthase Mbti in Complex with Salicylate and MG2+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg518 b:44.0 occ:1.00 O A:HOH730 2.0 38.8 1.0 O A:HOH701 2.1 33.3 1.0 O1 A:SO4501 2.1 39.6 0.8 O A:HOH799 2.2 48.2 1.0 O A:HOH692 2.2 40.0 1.0 O A:GLY421 2.3 36.2 1.0 C A:GLY421 3.3 35.6 1.0 S A:SO4501 3.3 39.1 0.8 O3 A:SO4501 3.5 39.5 0.8 CA A:GLY421 3.7 34.8 1.0 O A:HOH605 3.9 41.5 1.0 N A:GLY421 3.9 33.9 1.0 O A:HOH675 4.0 38.8 1.0 O A:HOH892 4.1 52.6 1.0 O2 A:SO4501 4.2 37.8 0.8 O4 A:SO4501 4.3 39.1 0.8 OE1 A:GLU431 4.3 41.6 1.0 OE2 A:GLU431 4.4 42.0 1.0 N A:ILE422 4.5 35.2 1.0 OE2 A:GLU434 4.6 49.5 1.0 OE2 A:GLU294 4.7 52.3 1.0 O A:HOH621 4.7 45.9 1.0 OE1 A:GLU434 4.7 49.0 1.0 CD A:GLU431 4.8 40.9 1.0 CA A:ILE422 5.0 35.2 1.0

Magnesium binding site 2 out of 4 in the M. Tuberculosis Salicylate Synthase Mbti in Complex with Salicylate and MG2+


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of M. Tuberculosis Salicylate Synthase Mbti in Complex with Salicylate and MG2+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg519 b:36.3 occ:1.00 OD1 A:ASP311 2.0 36.2 1.0 O A:HOH620 2.0 33.4 1.0 O C:HOH618 2.1 36.2 1.0 O A:HOH636 2.2 34.6 1.0 O C:HOH640 2.2 30.3 1.0 O C:HOH631 2.2 35.7 1.0 CG A:ASP311 3.0 36.8 1.0 OD2 A:ASP311 3.3 39.2 1.0 O A:GLU307 3.9 33.6 1.0 OE1 C:GLU213 4.2 45.4 1.0 O C:HOH609 4.2 34.5 1.0 O C:GLY412 4.3 36.8 1.0 O C:HOH673 4.4 37.0 1.0 O A:HOH898 4.4 45.5 1.0 CB A:ASP311 4.4 33.8 1.0 CB C:GLU213 4.4 39.0 1.0 O A:HOH877 4.5 47.9 1.0 O C:VAL214 4.5 40.4 1.0 CA C:ARG413 4.5 34.3 1.0 N C:THR414 4.5 33.0 1.0 O C:THR414 4.6 33.4 1.0 CG C:ARG413 4.6 36.7 1.0 CA A:ASP311 4.7 33.6 1.0 N A:ASP311 4.7 33.4 1.0 CG C:GLU213 4.8 42.1 1.0 C A:GLU307 4.9 33.1 1.0

Magnesium binding site 3 out of 4 in the M. Tuberculosis Salicylate Synthase Mbti in Complex with Salicylate and MG2+


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of M. Tuberculosis Salicylate Synthase Mbti in Complex with Salicylate and MG2+ within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg501 b:55.6 occ:1.00 O B:HOH608 2.0 40.1 1.0 O B:HOH653 2.0 41.2 1.0 OE2 B:GLU297 2.1 50.2 1.0 O2' B:SAL502 2.3 57.2 1.0 OE2 B:GLU434 2.4 45.0 1.0 O1' B:SAL502 2.5 56.7 1.0 C1' B:SAL502 2.7 57.7 1.0 CD B:GLU297 3.0 50.5 1.0 CD B:GLU434 3.1 46.2 1.0 OE1 B:GLU434 3.1 45.9 1.0 OE1 B:GLU297 3.2 52.7 1.0 OG1 B:THR271 4.0 38.6 1.0 N B:GLY421 4.1 39.3 1.0 N B:GLY270 4.2 37.9 1.0 NZ B:LYS293 4.2 63.1 1.0 C1 B:SAL502 4.2 59.0 1.0 O B:GLY421 4.2 41.7 1.0 OE1 B:GLU294 4.3 50.5 1.0 N B:THR271 4.3 37.6 1.0 CB B:THR271 4.3 37.7 1.0 CA B:GLY270 4.3 38.0 1.0 O B:HOH637 4.4 41.6 1.0 CG B:GLU297 4.4 45.0 1.0 O B:HOH647 4.4 60.3 1.0 CG B:GLU434 4.5 42.9 1.0 OE1 B:GLU431 4.6 52.0 1.0 C B:GLY270 4.6 38.5 1.0 CA B:GLY421 4.7 39.5 1.0 NZ B:LYS438 4.7 45.9 1.0 C B:GLY421 4.9 40.6 1.0

Magnesium binding site 4 out of 4 in the M. Tuberculosis Salicylate Synthase Mbti in Complex with Salicylate and MG2+


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of M. Tuberculosis Salicylate Synthase Mbti in Complex with Salicylate and MG2+ within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg501 b:50.4 occ:1.00 O D:HOH609 2.0 47.8 1.0 O D:HOH610 2.1 45.7 1.0 OE1 D:GLU297 2.2 59.6 1.0 OE2 D:GLU434 2.3 56.4 1.0 O1' D:SAL502 2.3 52.3 1.0 O2' D:SAL502 2.5 52.4 1.0 C1' D:SAL502 2.8 52.5 1.0 CD D:GLU297 3.1 59.3 1.0 CD D:GLU434 3.1 54.9 1.0 OE1 D:GLU434 3.1 56.0 1.0 OE2 D:GLU297 3.2 61.7 1.0 OG1 D:THR271 4.1 43.6 1.0 N D:GLY421 4.1 51.1 1.0 N D:GLY270 4.2 41.6 1.0 NZ D:LYS293 4.2 63.9 1.0 O D:GLY421 4.2 53.6 1.0 O D:HOH618 4.2 42.0 1.0 N D:THR271 4.3 40.7 1.0 C1 D:SAL502 4.3 52.8 1.0 OE1 D:GLU294 4.3 56.2 1.0 CA D:GLY270 4.3 41.5 1.0 CB D:THR271 4.4 42.4 1.0 CG D:GLU297 4.5 53.3 1.0 OE2 D:GLU431 4.5 63.9 1.0 CG D:GLU434 4.5 49.6 1.0 O D:HOH675 4.5 55.5 1.0 C D:GLY270 4.6 41.3 1.0 CA D:GLY421 4.6 52.0 1.0 NZ D:LYS438 4.7 51.6 1.0 C D:GLY421 4.9 53.4 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