Manganese in PDB 6qx1: 2.7A Structure of Benzoisoxazole 3 with S.Aureus Dna Gyrase and Dna.

All present enzymatic activity of 2.7A Structure of Benzoisoxazole 3 with S.Aureus Dna Gyrase and Dna.:
5.99.1.3;

The structure of 2.7A Structure of Benzoisoxazole 3 with S.Aureus Dna Gyrase and Dna., PDB code: 6qx1 was solved by B.D.Bax, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.52 / 2.65
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	93.190, 93.190, 408.990, 90.00, 90.00, 120.00
R / Rfree (%)	16.2 / 20.6

The structure of 2.7A Structure of Benzoisoxazole 3 with S.Aureus Dna Gyrase and Dna. also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Manganese atom in the 2.7A Structure of Benzoisoxazole 3 with S.Aureus Dna Gyrase and Dna. (pdb code 6qx1). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the 2.7A Structure of Benzoisoxazole 3 with S.Aureus Dna Gyrase and Dna., PDB code: 6qx1:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the 2.7A Structure of Benzoisoxazole 3 with S.Aureus Dna Gyrase and Dna.


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of 2.7A Structure of Benzoisoxazole 3 with S.Aureus Dna Gyrase and Dna. within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn701 b:50.9 occ:1.00 O B:HOH820 2.1 54.9 1.0 OD2 B:ASP510 2.2 45.5 1.0 O B:HOH807 2.2 51.9 1.0 O B:HOH819 2.3 50.3 1.0 O E:HOH2214 2.4 44.6 1.0 OD2 B:ASP508 2.5 54.9 1.0 CG B:ASP510 3.1 44.7 1.0 OD1 B:ASP510 3.3 44.7 1.0 CG B:ASP508 3.4 52.1 1.0 CB B:ASP508 3.7 47.8 1.0 OE2 B:GLU435 3.9 59.8 1.0 O B:HOH802 4.1 58.0 1.0 O E:HOH2216 4.2 54.3 1.0 O A:HOH684 4.2 58.2 1.0 O B:HOH822 4.3 58.5 1.0 CB B:ASP510 4.5 44.2 1.0 OD1 B:ASP508 4.6 54.6 1.0 OP1 E:DG8 4.7 56.2 1.0 CD B:GLU435 4.8 60.4 1.0 C5' E:DG8 4.8 54.1 1.0

Manganese binding site 2 out of 2 in the 2.7A Structure of Benzoisoxazole 3 with S.Aureus Dna Gyrase and Dna.


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of 2.7A Structure of Benzoisoxazole 3 with S.Aureus Dna Gyrase and Dna. within 5.0Å range: probe atom residue distance (Å) B Occ D:Mn701 b:63.4 occ:1.00 O D:HOH809 2.1 57.1 1.0 O D:HOH806 2.1 63.6 1.0 OD2 D:ASP510 2.2 64.7 1.0 OD2 D:ASP508 2.3 63.0 1.0 O D:HOH803 2.3 52.2 1.0 O F:HOH2113 2.3 51.5 1.0 CG D:ASP510 3.1 61.5 1.0 CG D:ASP508 3.2 62.7 1.0 OD1 D:ASP510 3.3 61.6 1.0 CB D:ASP508 3.5 58.9 1.0 OE2 D:GLU435 3.8 69.4 1.0 O C:HOH648 4.1 40.5 1.0 O D:HOH812 4.2 66.9 1.0 OD1 D:ASP508 4.4 66.9 1.0 O D:HOH801 4.4 43.0 1.0 CB D:ASP510 4.5 58.9 1.0 OP1 F:DG8 4.7 64.1 1.0 C5' F:DG8 4.7 60.6 1.0 CD D:GLU435 4.8 64.5 1.0

R.K.Thalji, K.Raha, D.Andreotti, A.Checchia, H.Cui, G.Meneghelli, R.Profeta, F.Tonelli, S.Tommasi, T.Bakshi, B.T.Donovan, A.Howells, S.Jain, C.Nixon, G.Quinque, L.Mccloskey, B.D.Bax, M.Neu, P.F.Chan, R.A.Stavenger. Structure-Guided Design of Antibacterials That Allosterically Inhibit Dna Gyrase. Bioorg.Med.Chem.Lett. V. 29 1407 2019.
ISSN: ESSN 1464-3405
PubMed: 30962087
DOI: 10.1016/J.BMCL.2019.03.029