Bromine in PDB 5l3j: Escherichia Coli Dna Gyrase B in Complex with Benzothiazole-Based Inhibitor

All present enzymatic activity of Escherichia Coli Dna Gyrase B in Complex with Benzothiazole-Based Inhibitor:
5.99.1.3;

The structure of Escherichia Coli Dna Gyrase B in Complex with Benzothiazole-Based Inhibitor, PDB code: 5l3j was solved by M.Gjorgjieva, T.Tomasic, M.Barancokova, S.Katsamakas, J.Ilas, S.Montalvao, P.Tammella, L.Peterlin Masic, D.Kikelj, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	70.08 / 2.83
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	116.286, 49.585, 70.212, 90.00, 93.48, 90.00
R / Rfree (%)	25.8 / 28.9

The structure of Escherichia Coli Dna Gyrase B in Complex with Benzothiazole-Based Inhibitor also contains other interesting chemical elements:

Iodine

(I)

1 atom

The binding sites of Bromine atom in the Escherichia Coli Dna Gyrase B in Complex with Benzothiazole-Based Inhibitor (pdb code 5l3j). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Escherichia Coli Dna Gyrase B in Complex with Benzothiazole-Based Inhibitor, PDB code: 5l3j:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Escherichia Coli Dna Gyrase B in Complex with Benzothiazole-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Escherichia Coli Dna Gyrase B in Complex with Benzothiazole-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:68.5 occ:1.00 BR1 A:6G9401 0.0 68.5 1.0 C18 A:6G9401 1.9 68.2 1.0 C17 A:6G9401 2.9 67.4 1.0 C20 A:6G9401 2.9 65.3 1.0 CG2 A:VAL167 3.4 55.8 1.0 CG1 A:VAL43 3.6 51.8 1.0 CG2 A:VAL120 3.7 60.1 1.0 BR2 A:6G9401 3.7 64.7 1.0 CG1 A:VAL120 3.8 60.3 1.0 C16 A:6G9401 4.0 66.0 1.0 N22 A:6G9401 4.0 66.6 1.0 O A:VAL43 4.1 51.6 1.0 CB A:VAL167 4.1 53.3 1.0 CB A:ASN46 4.1 61.9 1.0 CA A:VAL43 4.3 50.2 1.0 CB A:VAL120 4.4 61.0 1.0 CB A:VAL43 4.4 49.9 1.0 CG1 A:VAL167 4.5 53.6 1.0 C A:VAL43 4.7 48.6 1.0 CG2 A:VAL43 4.7 48.9 1.0 CG A:ASN46 4.7 63.8 1.0 OD1 A:ASN46 4.9 67.8 1.0 CE A:MET95 5.0 65.7 1.0

Bromine binding site 2 out of 2 in the Escherichia Coli Dna Gyrase B in Complex with Benzothiazole-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Escherichia Coli Dna Gyrase B in Complex with Benzothiazole-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:64.7 occ:1.00 BR2 A:6G9401 0.0 64.7 1.0 C20 A:6G9401 1.9 65.3 1.0 N22 A:6G9401 2.8 66.6 1.0 C18 A:6G9401 2.9 68.2 1.0 O A:VAL71 3.1 51.4 1.0 OD2 A:ASP73 3.4 64.7 1.0 CG1 A:VAL71 3.7 48.3 1.0 BR1 A:6G9401 3.7 68.5 1.0 O A:VAL43 3.9 51.6 1.0 CG1 A:VAL43 3.9 51.8 1.0 O A:THR165 3.9 52.3 1.0 CB A:VAL71 4.0 48.3 1.0 C16 A:6G9401 4.0 66.0 1.0 C17 A:6G9401 4.1 67.4 1.0 CB A:ALA47 4.1 56.8 1.0 C A:VAL71 4.1 49.1 1.0 CG A:ASP73 4.2 62.5 1.0 CG2 A:VAL167 4.2 55.8 1.0 CB A:THR165 4.5 58.1 1.0 C A:THR165 4.5 55.0 1.0 N A:VAL167 4.5 52.7 1.0 CB A:VAL167 4.6 53.3 1.0 CG2 A:THR165 4.6 58.2 1.0 CA A:ALA47 4.7 58.8 1.0 CA A:VAL71 4.7 46.5 1.0 N A:ALA47 4.7 58.2 1.0 OD1 A:ASP73 4.8 63.2 1.0 N A:ASP73 4.8 54.0 1.0 C A:VAL43 4.8 48.6 1.0 CB A:ASP73 4.9 59.9 1.0 CA A:MET166 5.0 54.0 1.0

M.Gjorgjieva, T.Tomasic, M.Barancokova, S.Katsamakas, J.Ilas, P.Tammela, L.Peterlin Masic, D.Kikelj. Discovery of Benzothiazole Scaffold-Based Dna Gyrase B Inhibitors. J.Med.Chem. V. 59 8941 2016.
ISSN: ISSN 0022-2623
PubMed: 27541007
DOI: 10.1021/ACS.JMEDCHEM.6B00864