Magnesium in PDB 5cty: 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: 5cty 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)	26.57 / 1.60
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	142.551, 55.463, 51.131, 90.00, 100.48, 90.00
R / Rfree (%)	17.1 / 20.1

The structure of Crystal Structure of the Atp Binding Domain of S. Aureus Gyrb Complexed with A Fragment also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

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 5cty). 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: 5cty:
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 A:Mg304 b:23.7 occ:0.50 O A:HOH510 2.0 49.9 1.0 O A:HOH403 2.2 37.8 1.0 OD1 A:ASP57 2.4 29.4 1.0 CG A:ASP57 3.6 26.9 1.0 OD1 A:ASN54 3.9 33.9 1.0 O A:HOH515 4.0 31.1 1.0 CB A:ASP57 4.3 25.2 1.0 OD1 A:ASP53 4.4 26.4 1.0 OD2 A:ASP57 4.6 27.4 1.0 O A:HOH445 4.7 35.4 1.0 CA A:ASN54 4.8 21.9 1.0 CG A:ASN54 4.9 31.4 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:Mg306 b:28.4 occ:1.00 O B:HOH565 2.0 40.4 1.0 O B:HOH526 2.1 37.6 1.0 O B:HOH419 2.2 33.4 1.0 OD1 B:ASN54 2.2 23.4 1.0 O B:HOH510 2.2 40.6 1.0 O B:HOH452 2.3 22.9 1.0 CG B:ASN54 3.3 19.1 1.0 O B:HOH530 3.5 98.6 1.0 ND2 B:ASN54 3.9 23.8 1.0 O B:HOH481 4.2 39.1 1.0 OD2 B:ASP53 4.3 15.6 0.5 O B:GLU50 4.4 15.2 1.0 OE2 B:GLU50 4.5 27.9 1.0 CB B:ASN54 4.5 17.0 1.0 OD1 B:ASP57 4.6 30.0 1.0 CA B:ASN54 4.6 16.4 1.0 N B:ASN54 4.6 15.7 1.0 O B:HOH557 4.7 39.2 1.0 O B:HOH444 4.7 49.8 1.0 O B:HOH538 5.0 45.8 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