Chlorine in PDB 5moz: Oxa-10 Avibactam Complex with Bound Iodide

All present enzymatic activity of Oxa-10 Avibactam Complex with Bound Iodide:
3.5.2.6;

The structure of Oxa-10 Avibactam Complex with Bound Iodide, PDB code: 5moz was solved by J.Brem, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	79.29 / 1.34
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.841, 101.658, 126.727, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 18.5

The structure of Oxa-10 Avibactam Complex with Bound Iodide also contains other interesting chemical elements:

Iodine	(I)	9 atoms
Sodium	(Na)	6 atoms

The binding sites of Chlorine atom in the Oxa-10 Avibactam Complex with Bound Iodide (pdb code 5moz). 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-10 Avibactam Complex with Bound Iodide, PDB code: 5moz:

Chlorine binding site 1 out of 1 in the Oxa-10 Avibactam Complex with Bound Iodide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Oxa-10 Avibactam Complex with Bound Iodide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:58.0 occ:1.00 NZ B:LYS134 2.5 41.1 1.0 O B:HOH530 2.9 43.6 1.0 CD B:ARG131 3.7 35.4 1.0 CE B:LYS134 3.8 51.2 1.0 CE2 B:TYR135 3.8 36.0 1.0 CG2 B:THR80 3.9 32.6 1.0 CG B:ARG131 4.1 37.0 1.0 CD B:LYS134 4.4 55.3 1.0 OH B:TYR135 4.5 46.2 1.0 CB B:ARG131 4.6 35.2 1.0 CZ B:TYR135 4.6 36.3 1.0 CB B:THR80 4.7 32.1 1.0 CA B:THR80 4.7 31.2 1.0 CD2 B:TYR135 4.7 35.1 1.0 NE B:ARG131 4.9 37.1 1.0 NH1 B:ARG131 4.9 38.0 1.0

C.T.Lohans, D.Y.Wang, C.Jorgensen, S.T.Cahill, I.J.Clifton, M.A.Mcdonough, H.P.Oswin, J.Spencer, C.Domene, T.D.W.Claridge, J.Brem, C.J.Schofield. (13)C-Carbamylation As A Mechanistic Probe For the Inhibition of Class D Beta-Lactamases By Avibactam and Halide Ions. Org. Biomol. Chem. V. 15 6024 2017.
ISSN: ESSN 1477-0539
PubMed: 28678295
DOI: 10.1039/C7OB01514C