Magnesium in PDB 7v6k: Crystal Structure of Sortase A From Streptococcus Pyogenes in Complex with ML346

The structure of Crystal Structure of Sortase A From Streptococcus Pyogenes in Complex with ML346, PDB code: 7v6k was solved by C.G.Yang, J.Gan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.01 / 1.57
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	34.33, 34.33, 396.23, 90, 90, 120
R / Rfree (%)	19 / 22.3

The binding sites of Magnesium atom in the Crystal Structure of Sortase A From Streptococcus Pyogenes in Complex with ML346 (pdb code 7v6k). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Crystal Structure of Sortase A From Streptococcus Pyogenes in Complex with ML346, PDB code: 7v6k:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Crystal Structure of Sortase A From Streptococcus Pyogenes in Complex with ML346


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Sortase A From Streptococcus Pyogenes in Complex with ML346 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg302 b:40.1 occ:1.00 O A:HOH403 2.2 46.6 1.0 O A:HOH421 2.2 35.9 1.0 OE1 A:GLU173 2.2 38.4 1.0 O A:HOH472 2.2 37.8 1.0 CD A:GLU173 3.2 42.0 1.0 OE2 A:GLU173 3.4 45.1 1.0 O A:LYS172 3.9 28.6 1.0 O A:HOH456 4.2 34.1 1.0 CG A:GLU173 4.5 33.4 1.0 C A:LYS172 4.8 26.1 1.0 CA A:GLU173 4.9 25.9 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of Sortase A From Streptococcus Pyogenes in Complex with ML346


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Sortase A From Streptococcus Pyogenes in Complex with ML346 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg303 b:37.0 occ:1.00 O A:HOH468 2.2 36.6 1.0 OG A:SER243 2.2 24.2 1.0 O A:HOH471 2.2 32.3 1.0 O A:HOH466 2.2 39.5 1.0 O A:HOH467 2.3 42.6 1.0 CB A:SER243 3.3 21.7 1.0 N A:SER243 3.7 20.1 1.0 CA A:SER243 4.1 19.0 1.0 C A:HIS242 4.8 20.6 1.0 CB A:HIS242 4.9 24.6 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of Sortase A From Streptococcus Pyogenes in Complex with ML346


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of Sortase A From Streptococcus Pyogenes in Complex with ML346 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg302 b:51.6 occ:1.00 O B:HOH440 2.2 52.4 1.0 O B:HOH437 2.2 52.3 1.0 O B:HOH403 2.2 51.1 1.0 OH B:TYR168 4.0 34.3 1.0 OE2 B:GLU177 4.2 32.3 1.0 OE1 B:GLU177 4.8 39.7 1.0 CD B:GLU177 4.9 35.0 1.0

X.N.Guan, T.Zhang, T.Yang, Z.Dong, S.Yang, L.Lan, J.Gan, C.G.Yang. Covalent Sortase A Inhibitor ML346 Prevents Staphylococcus Aureus Infection of Galleria Mellonella[J]. Rsc Med Chem 2022.
ISSN: ESSN 2632-8682
DOI: 10.1039/D1MD00316J