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

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

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

Resolution Low / High (Å)	45.01 / 1.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	142.892, 55.655, 51.213, 90.00, 100.55, 90.00
R / Rfree (%)	18.5 / 22

The binding sites of Magnesium atom in the Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with A Fragment (pdb code 5ctx). 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 Fragment, PDB code: 5ctx:
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 Fragment


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 Fragment within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg304 b:53.3 occ:1.00 O B:HOH419 2.2 51.2 1.0 O B:HOH451 2.2 30.7 0.5 O B:HOH429 2.4 30.8 1.0 OD2 B:ASP53 2.5 24.5 0.5 OD2 B:ASP57 2.6 28.1 1.0 OD1 B:ASP53 2.6 31.5 0.5 CG B:ASP53 2.9 24.4 0.5 CG B:ASP57 3.2 28.4 1.0 OD1 B:ASP57 3.3 30.2 1.0 O B:HOH402 3.4 33.0 0.5 O B:ASP53 3.9 20.5 1.0 CB B:ASP53 4.3 20.3 0.5 CB B:ASP53 4.3 21.8 0.5 CG B:ASP53 4.4 22.2 0.5 C B:ASP53 4.5 21.1 1.0 CB B:ASP57 4.6 21.6 1.0 OD1 B:ASP53 4.7 25.4 0.5 CA B:ASP53 4.7 19.3 0.5 CA B:ASP53 4.8 19.9 0.5 OD2 B:ASP53 4.8 21.0 0.5 O B:HOH401 4.8 24.5 0.5 N B:ASP57 4.9 19.1 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 Fragment


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 Fragment within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg305 b:27.9 occ:1.00 O B:HOH530 2.2 44.4 1.0 O B:HOH468 2.2 35.1 1.0 OE1 B:GLU219 2.3 42.6 1.0 OE2 B:GLU219 2.6 35.5 1.0 CD B:GLU219 2.8 39.0 1.0 OE1 B:GLU220 4.1 31.9 1.0 NZ B:LYS73 4.1 33.9 1.0 CG B:GLU219 4.3 34.0 1.0 CD B:GLU220 4.6 31.0 1.0 OD1 B:ASP218 4.6 23.4 1.0 N B:GLU219 4.7 25.6 1.0 CG B:GLU220 4.7 27.3 1.0

M.F.Mesleh, J.B.Cross, J.Zhang, J.Kahmann, O.A.Andersen, J.Barker, R.K.Cheng, B.Felicetti, M.Wood, A.T.Hadfield, C.Scheich, T.I.Moy, Q.Yang, J.Shotwell, K.Nguyen, B.Lippa, R.Dolle, M.D.Ryan. Fragment-Based Discovery of Dna Gyrase Inhibitors Targeting the Atpase Subunit of Gyrb. Bioorg.Med.Chem.Lett. V. 26 1314 2016.
ISSN: ESSN 1464-3405
PubMed: 26786695
DOI: 10.1016/J.BMCL.2016.01.009