Bromine in PDB 4zvi: Gyrase B in Complex with 4,5-Dibromopyrrolamide-Based Inhibitor

All present enzymatic activity of Gyrase B in Complex with 4,5-Dibromopyrrolamide-Based Inhibitor:
5.99.1.3;

The structure of Gyrase B in Complex with 4,5-Dibromopyrrolamide-Based Inhibitor, PDB code: 4zvi was solved by N.Zidar, H.Macut, T.Tomasic, M.Brvar, S.Montalvao, P.Tammela, T.Solmajer, L.Peterlin Masic, J.Ilas, D.Kikelj, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	71.21 / 2.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	117.878, 50.546, 71.344, 90.00, 93.53, 90.00
R / Rfree (%)	22.4 / 28.2

The structure of Gyrase B in Complex with 4,5-Dibromopyrrolamide-Based Inhibitor also contains other interesting chemical elements:

Iodine

(I)

2 atoms

The binding sites of Bromine atom in the Gyrase B in Complex with 4,5-Dibromopyrrolamide-Based Inhibitor (pdb code 4zvi). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Gyrase B in Complex with 4,5-Dibromopyrrolamide-Based Inhibitor, PDB code: 4zvi:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Gyrase B in Complex with 4,5-Dibromopyrrolamide-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Gyrase B in Complex with 4,5-Dibromopyrrolamide-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:69.9 occ:1.00 BR1 A:4S4401 0.0 69.9 1.0 C19 A:4S4401 1.9 65.2 1.0 C18 A:4S4401 2.9 69.4 1.0 C21 A:4S4401 2.9 60.9 1.0 BR2 A:4S4401 3.7 75.9 1.0 CG2 A:VAL167 3.8 54.9 1.0 CG2 A:VAL120 3.8 80.5 1.0 CB A:ASN46 3.8 59.2 1.0 CG1 A:VAL120 3.9 75.7 1.0 CG1 A:VAL43 4.0 47.6 1.0 CG A:ASN46 4.1 58.6 1.0 N23 A:4S4401 4.1 69.7 1.0 C17 A:4S4401 4.1 72.6 1.0 CE A:MET95 4.2 75.4 1.0 O A:VAL43 4.3 46.9 1.0 OD1 A:ASN46 4.4 61.8 1.0 CB A:VAL120 4.5 75.8 1.0 ND2 A:ASN46 4.5 57.9 1.0 CB A:VAL167 4.6 52.4 1.0 CA A:VAL43 4.7 44.4 1.0 CD1 A:ILE78 4.8 68.9 1.0 CB A:VAL43 4.8 42.9 1.0 C A:VAL43 5.0 39.3 1.0

Bromine binding site 2 out of 2 in the Gyrase B in Complex with 4,5-Dibromopyrrolamide-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Gyrase B in Complex with 4,5-Dibromopyrrolamide-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:75.9 occ:1.00 BR2 A:4S4401 0.0 75.9 1.0 C21 A:4S4401 1.9 60.9 1.0 N23 A:4S4401 2.9 69.7 1.0 C19 A:4S4401 3.0 65.2 1.0 OD2 A:ASP73 3.3 65.9 1.0 BR1 A:4S4401 3.7 69.9 1.0 C17 A:4S4401 4.1 72.6 1.0 C18 A:4S4401 4.1 69.4 1.0 O A:VAL71 4.1 50.9 1.0 CG1 A:VAL43 4.1 47.6 1.0 CG1 A:VAL71 4.2 45.8 1.0 O A:THR165 4.2 53.0 1.0 CB A:ALA47 4.2 55.8 1.0 O A:VAL43 4.2 46.9 1.0 CG2 A:THR165 4.3 58.6 1.0 CG A:ASP73 4.3 63.1 1.0 CB A:THR165 4.3 59.1 1.0 CG2 A:VAL167 4.3 54.9 1.0 CB A:VAL71 4.5 43.6 1.0 C A:THR165 4.6 54.8 1.0 C A:VAL71 4.7 47.6 1.0 N A:ALA47 4.7 57.2 1.0 CA A:ALA47 4.8 60.9 1.0 CB A:VAL167 4.8 52.4 1.0 CB A:ASP73 4.8 60.5 1.0 N A:ASP73 4.8 51.8 1.0 N A:VAL167 4.8 52.3 1.0

N.Zidar, H.Macut, T.Tomasic, M.Brvar, S.Montalvao, P.Tammela, T.Solmajer, L.Peterlin Masic, J.Ilas, D.Kikelj. N-Phenyl-4,5-Dibromopyrrolamides and N-Phenylindolamides As Atp Competitive Dna Gyrase B Inhibitors: Design, Synthesis, and Evaluation. J.Med.Chem. V. 58 6179 2015.
ISSN: ISSN 0022-2623
PubMed: 26126187
DOI: 10.1021/ACS.JMEDCHEM.5B00775