Chlorine in PDB 7aw5: Crystal Structure of Oxa-48 Beta-Lactamase in the Complex with the Inhibitor ID3

All present enzymatic activity of Crystal Structure of Oxa-48 Beta-Lactamase in the Complex with the Inhibitor ID3:
3.5.2.6;

The structure of Crystal Structure of Oxa-48 Beta-Lactamase in the Complex with the Inhibitor ID3, PDB code: 7aw5 was solved by G.Pochetti, R.Montanari, D.Capelli, B.Garofalo, R.Ombrato, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.67 / 1.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.47, 73.68, 124.79, 90, 90, 90
R / Rfree (%)	17.6 / 20.7

The binding sites of Chlorine atom in the Crystal Structure of Oxa-48 Beta-Lactamase in the Complex with the Inhibitor ID3 (pdb code 7aw5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Oxa-48 Beta-Lactamase in the Complex with the Inhibitor ID3, PDB code: 7aw5:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Oxa-48 Beta-Lactamase in the Complex with the Inhibitor ID3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Oxa-48 Beta-Lactamase in the Complex with the Inhibitor ID3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:34.1 occ:1.00 O B:HOH630 2.8 28.4 1.0 O A:HOH630 2.8 26.6 1.0 NH1 B:ARG206 3.1 13.7 1.0 NH2 B:ARG206 3.2 15.1 1.0 NH2 A:ARG206 3.2 13.4 1.0 NH1 A:ARG206 3.2 13.3 1.0 CZ B:ARG206 3.6 12.4 1.0 CZ A:ARG206 3.7 11.7 1.0 CA B:GLN193 4.3 10.8 1.0 CA A:GLN193 4.3 9.1 1.0 CG A:GLN193 4.3 11.2 1.0 CD2 B:LEU196 4.3 10.7 1.0 CD2 A:LEU196 4.3 12.0 1.0 CG B:GLN193 4.4 10.3 1.0 CB A:GLN193 4.5 12.8 1.0 CB B:GLN193 4.5 11.1 1.0 CB A:LEU196 4.9 9.2 1.0 CB B:LEU196 4.9 10.1 1.0 NE B:ARG206 4.9 12.2 1.0 O B:GLN193 4.9 12.6 1.0 O A:GLN193 4.9 11.5 1.0 NE A:ARG206 5.0 11.8 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Oxa-48 Beta-Lactamase in the Complex with the Inhibitor ID3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Oxa-48 Beta-Lactamase in the Complex with the Inhibitor ID3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:64.3 occ:1.00 CLA A:LKH302 0.0 64.3 1.0 CAR A:LKH302 1.7 49.7 1.0 CAG A:LKH302 2.7 43.9 1.0 CAF A:LKH302 2.7 46.6 1.0 CD1 A:ILE102 3.6 34.1 1.0 CAM A:LKH302 4.0 44.2 1.0 CAL A:LKH302 4.0 45.7 1.0 CAV A:LKH302 4.5 43.4 1.0 OG A:SER244 4.8 33.8 1.0 CB A:SER244 4.9 32.5 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Oxa-48 Beta-Lactamase in the Complex with the Inhibitor ID3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Oxa-48 Beta-Lactamase in the Complex with the Inhibitor ID3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:65.8 occ:1.00 CLA B:LKH301 0.0 65.8 1.0 CAR B:LKH301 1.7 51.4 1.0 CAF B:LKH301 2.7 48.1 1.0 CAG B:LKH301 2.7 49.4 1.0 CAL B:LKH301 4.0 46.9 1.0 CAM B:LKH301 4.0 48.9 1.0 CG1 B:ILE102 4.5 27.7 1.0 CAV B:LKH301 4.5 48.7 1.0 CD1 B:ILE102 4.8 35.5 1.0 OG B:SER244 4.9 34.8 1.0

B.Garofalo, F.Prati, R.Buonfiglio, I.Coletta, N.D'atanasio, A.Molteni, D.Carettoni, V.Wanke, G.Pochetti, R.Montanari, D.Capelli, C.Milanese, F.P.Di Giorgio, R.Ombrato. Discovery of Novel Chemical Series of Oxa-48 Beta-Lactamase Inhibitors By High-Throughput Screening. Pharmaceuticals V. 14 2021.
ISSN: ESSN 1424-8247
PubMed: 34202402
DOI: 10.3390/PH14070612