Chlorine in PDB 6xqr: Oxa-48 Bound By Compound 2.2

All present enzymatic activity of Oxa-48 Bound By Compound 2.2:
3.5.2.6;

The structure of Oxa-48 Bound By Compound 2.2, PDB code: 6xqr was solved by D.M.Taylor, L.Hu, B.V.V.Prasad, T.Palzkill, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.55 / 2.20
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	122.561, 122.561, 161.284, 90, 90, 120
R / Rfree (%)	16.8 / 20.4

The binding sites of Chlorine atom in the Oxa-48 Bound By Compound 2.2 (pdb code 6xqr). 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 Oxa-48 Bound By Compound 2.2, PDB code: 6xqr:

Chlorine binding site 1 out of 1 in the Oxa-48 Bound By Compound 2.2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Oxa-48 Bound By Compound 2.2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:26.1 occ:1.00 O B:HOH549 2.7 47.9 1.0 NH1 B:ARG206 3.1 19.9 1.0 NH1 A:ARG206 3.1 19.9 1.0 NH2 A:ARG206 3.1 21.8 1.0 NH2 B:ARG206 3.2 22.1 1.0 CZ B:ARG206 3.6 21.3 1.0 CZ A:ARG206 3.6 20.8 1.0 CD2 B:LEU196 4.2 20.5 1.0 CA B:GLN193 4.3 19.6 1.0 CD2 A:LEU196 4.3 20.2 1.0 CA A:GLN193 4.4 18.4 1.0 CG B:GLN193 4.4 26.4 1.0 CG A:GLN193 4.4 20.7 1.0 CB B:GLN193 4.5 20.8 1.0 CB A:GLN193 4.6 18.8 1.0 CB B:LEU196 4.7 19.8 1.0 O B:GLN193 4.7 20.1 1.0 CB A:LEU196 4.8 18.7 1.0 CG B:LEU196 4.9 23.7 1.0 NE B:ARG206 4.9 21.5 1.0 NE A:ARG206 4.9 20.9 1.0 O A:GLN193 4.9 21.3 1.0 CG A:LEU196 4.9 19.6 1.0

D.M.Taylor, J.Anglin, L.Hu, L.Wang, B.Sankaran, J.Wang, M.M.Matzuk, B.V.V.Prasad, T.Palzkill. Unique Diacidic Fragments Inhibit the Oxa-48 Carbapenemase and Enhance the Killing of Escherichia Coli Producing Oxa-48. Acs Infect Dis. 2021.
ISSN: ESSN 2373-8227
PubMed: 34817169
DOI: 10.1021/ACSINFECDIS.1C00501