Chlorine in PDB 7r6z: Oxa-48 Bound By Compound 3.3

All present enzymatic activity of Oxa-48 Bound By Compound 3.3:
3.5.2.6;

The structure of Oxa-48 Bound By Compound 3.3, PDB code: 7r6z was solved by D.M.Taylor, L.Hu, B.V.V.Prasad, B.Sankaran, T.Palzkill, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.35 / 2.10
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	121.808, 121.808, 160.462, 90, 90, 120
R / Rfree (%)	16.6 / 19.5

The binding sites of Chlorine atom in the Oxa-48 Bound By Compound 3.3 (pdb code 7r6z). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Oxa-48 Bound By Compound 3.3, PDB code: 7r6z:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Oxa-48 Bound By Compound 3.3


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 3.3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:20.5 occ:1.00 NH1 A:ARG206 3.1 12.2 1.0 NH1 B:ARG206 3.1 14.7 1.0 NH2 B:ARG206 3.1 19.4 1.0 NH2 A:ARG206 3.1 16.4 1.0 CZ B:ARG206 3.5 18.8 1.0 CZ A:ARG206 3.5 14.6 1.0 CD2 B:LEU196 4.2 14.3 1.0 CA B:GLN193 4.2 15.5 1.0 CA A:GLN193 4.3 12.1 1.0 CG A:GLN193 4.3 16.3 1.0 CG B:GLN193 4.3 18.3 1.0 CD2 A:LEU196 4.3 14.3 1.0 CB B:GLN193 4.4 15.8 1.0 CB A:GLN193 4.5 15.3 1.0 CB B:LEU196 4.7 13.7 1.0 O B:GLN193 4.8 14.7 1.0 CB A:LEU196 4.8 12.3 1.0 NE B:ARG206 4.8 16.5 1.0 NE A:ARG206 4.8 15.9 1.0 O A:GLN193 4.9 14.3 1.0 CG B:LEU196 4.9 18.3 1.0 CG A:LEU196 5.0 13.4 1.0

Chlorine binding site 2 out of 2 in the Oxa-48 Bound By Compound 3.3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Oxa-48 Bound By Compound 3.3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:68.1 occ:1.00 OG A:SER40 3.5 52.0 1.0 O A:HOH543 3.9 40.1 1.0 O A:HOH421 4.0 31.6 1.0 CD1 A:LEU249 4.1 36.7 1.0 O A:LYS39 4.3 47.2 1.0 CD A:PRO242 4.3 26.1 1.0 O A:ASP240 4.4 26.2 1.0 CB A:SER40 4.5 39.1 1.0 O A:HIS38 4.6 58.0 1.0 CE A:MET239 4.7 24.9 1.0 CA A:SER40 4.7 38.1 1.0 CG A:PRO242 4.8 30.1 1.0

D.M.Taylor, L.Hu, 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
DOI: 10.1021/ACSINFECDIS.1C00501