Iodine 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:

Bromine

(Br)

2 atoms

The binding sites of Iodine 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 Iodine atom.
In total 2 binding sites of Iodine where determined in the Gyrase B in Complex with 4,5-Dibromopyrrolamide-Based Inhibitor, PDB code: 4zvi:
Jump to Iodine binding site number: 1; 2;

Iodine 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 Iodine with other atoms in the I 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:I402 b:77.8 occ:0.50 CG A:PRO330 3.7 60.1 1.0 CD1 A:ILE273 3.7 53.0 1.0 ND2 A:ASN271 3.8 44.9 1.0 CE2 A:PHE332 4.0 44.2 1.0 NZ A:LYS337 4.1 69.8 1.0 CZ A:PHE332 4.2 41.5 1.0 CB A:ASN271 4.3 47.1 1.0 CD A:PRO330 4.5 62.3 1.0 CG A:ASN271 4.6 48.7 1.0 CD A:LYS337 4.8 57.3 1.0 CE A:LYS337 4.8 59.8 1.0 CG1 A:ILE273 4.8 49.8 1.0 O A:THR270 4.9 41.9 1.0 CB A:PRO330 4.9 56.9 1.0

Iodine 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 Iodine with other atoms in the I 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:I403 b:68.6 occ:1.00 N A:MET25 3.6 70.1 1.0 CA A:GLY24 3.7 61.4 1.0 N A:GLY24 3.7 59.1 1.0 C A:GLY24 4.0 64.5 1.0 C A:ARG22 4.1 61.6 1.0 CA A:ARG22 4.1 65.1 1.0 CB A:ARG22 4.2 70.4 1.0 O A:ARG22 4.2 60.2 1.0 N A:PRO23 4.5 60.0 1.0 CA A:MET25 4.6 77.3 1.0 CB A:MET25 4.7 86.7 1.0 C A:PRO23 4.8 53.9 1.0 CG A:ARG22 4.8 76.8 1.0 CD A:PRO23 4.8 60.5 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