Magnesium in PDB 5d6q: Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with A Ligand

All present enzymatic activity of Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with A Ligand:
5.99.1.3;

The structure of Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with A Ligand, PDB code: 5d6q was solved by J.Zhang, Q.Yang, J.B.Cross, J.A.C.Romero, M.D.Ryan, B.Lippa, R.E.Dolle, O.A.Andersen, J.Barker, R.K.Cheng, J.Kahmann, B.Felicetti, M.Wood, C.Scheich, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.64 / 1.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	142.910, 55.860, 51.460, 90.00, 100.62, 90.00
R / Rfree (%)	16.7 / 19.8

The binding sites of Magnesium atom in the Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with A Ligand (pdb code 5d6q). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with A Ligand, PDB code: 5d6q:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with A Ligand


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 the Atp Binding Domain of S. Aureus Gyrb Complexed with A Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg304 b:22.2 occ:1.00 O B:HOH525 2.3 37.7 1.0 O B:HOH421 2.3 28.8 1.0 O B:HOH530 2.3 37.2 1.0 OE1 B:GLU219 2.4 29.2 1.0 OE2 B:GLU219 2.5 29.4 1.0 CD B:GLU219 2.7 30.3 1.0 OE1 B:GLU220 4.0 24.3 1.0 NZ B:LYS73 4.1 30.0 1.0 CG B:GLU219 4.2 26.8 1.0 CD B:GLU220 4.5 23.4 1.0 N B:GLU219 4.6 19.4 1.0 OD1 B:ASP218 4.7 16.1 1.0 CG B:GLU220 4.7 19.6 1.0 O B:HOH430 5.0 35.7 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with A Ligand


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 the Atp Binding Domain of S. Aureus Gyrb Complexed with A Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg305 b:31.6 occ:1.00 OG1 B:THR171 1.9 17.1 1.0 O B:HOH536 2.3 33.2 1.0 O B:ASN82 2.3 10.8 1.0 O B:GLY83 2.5 10.6 1.0 O B:HOH443 2.5 22.4 1.0 O B:THR171 2.9 14.7 1.0 CB B:THR171 3.2 15.5 1.0 C B:ASN82 3.2 10.3 1.0 C B:GLY83 3.3 10.6 1.0 C B:THR171 3.3 10.9 1.0 O B:HOH524 3.5 38.7 1.0 CA B:THR171 3.7 11.6 1.0 CA B:GLY83 3.8 11.3 1.0 N B:GLY83 3.8 9.9 1.0 N B:THR171 4.0 13.8 1.0 CA B:ASN82 4.0 9.5 1.0 N B:GLY172 4.2 10.1 1.0 N B:ARG84 4.3 9.7 1.0 CG2 B:THR171 4.3 17.5 1.0 CB B:ASN82 4.4 11.3 1.0 O B:TYR63 4.4 17.0 1.0 CA B:ARG84 4.6 9.6 1.0 CA B:GLY172 4.7 9.3 1.0 O B:HOH547 4.9 40.4 1.0 CG B:ASN82 5.0 13.4 1.0

J.Zhang, Q.Yang, J.B.Cross, J.A.Romero, K.M.Poutsiaka, F.Epie, D.Bevan, B.Wang, Y.Zhang, A.Chavan, X.Zhang, T.Moy, A.Daniel, K.Nguyen, B.Chamberlain, N.Carter, J.Shotwell, J.Silverman, C.A.Metcalf, D.Ryan, B.Lippa, R.E.Dolle. Discovery of Azaindole Ureas As A Novel Class of Bacterial Gyrase B Inhibitors. J.Med.Chem. V. 58 8503 2015.
ISSN: ISSN 0022-2623
PubMed: 26460684
DOI: 10.1021/ACS.JMEDCHEM.5B00961