Chlorine in PDB 6ur3: Serendipitous Discovery of Aryl Boronic Acids As Beta-Lactamase Inhibitors

All present enzymatic activity of Serendipitous Discovery of Aryl Boronic Acids As Beta-Lactamase Inhibitors:
3.5.2.6;

The structure of Serendipitous Discovery of Aryl Boronic Acids As Beta-Lactamase Inhibitors, PDB code: 6ur3 was solved by G.Scapin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	59.03 / 1.42
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.731, 71.460, 104.763, 90.00, 90.00, 90.00
R / Rfree (%)	15.7 / 17.9

The binding sites of Chlorine atom in the Serendipitous Discovery of Aryl Boronic Acids As Beta-Lactamase Inhibitors (pdb code 6ur3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Serendipitous Discovery of Aryl Boronic Acids As Beta-Lactamase Inhibitors, PDB code: 6ur3:

Chlorine binding site 1 out of 1 in the Serendipitous Discovery of Aryl Boronic Acids As Beta-Lactamase Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Serendipitous Discovery of Aryl Boronic Acids As Beta-Lactamase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:18.0 occ:1.00 O A:HOH519 3.1 13.8 1.0 O A:HOH639 3.2 28.6 1.0 ND2 A:ASN179 3.2 20.6 1.0 N A:PHE147 3.3 14.8 1.0 CA A:GLN146 3.5 14.1 1.0 CD2 A:PHE147 3.7 14.8 1.0 CB A:GLN146 3.7 16.1 1.0 O A:HOH765 3.7 50.4 1.0 CB A:ASN179 3.7 14.4 1.0 CG A:ASN179 3.9 18.9 1.0 C A:GLN146 3.9 14.1 1.0 CG A:GLN146 4.2 17.3 1.0 CE2 A:TYR249 4.2 11.3 1.0 CB A:PHE147 4.3 15.3 1.0 C9 A:QFP401 4.3 18.9 1.0 CA A:PHE147 4.4 15.3 1.0 CG A:PHE147 4.4 14.7 1.0 CD A:PRO180 4.5 12.8 1.0 O A:LEU145 4.6 12.1 1.0 CE2 A:PHE147 4.6 14.5 1.0 O A:PRO243 4.6 11.3 1.0 N A:GLN146 4.8 13.6 1.0 O A:PHE147 4.8 17.1 1.0 OH A:TYR249 4.9 12.9 1.0 OD1 A:ASN179 5.0 19.8 1.0 C5 A:QFP401 5.0 17.8 1.0

S.W.Yang, J.Pan, Y.Root, G.Scapin, L.Xiao, J.Su. Serendipitous Discovery of Aryl Boronic Acids As Beta-Lactamase Inhibitors. Bioorg.Med.Chem.Lett. 26795 2019.
ISSN: ESSN 1464-3405
PubMed: 31759850
DOI: 10.1016/J.BMCL.2019.126795