Chlorine in PDB 5qaw: Oxa-48 in Complex with Compound 27

All present enzymatic activity of Oxa-48 in Complex with Compound 27:
3.5.2.6;

The structure of Oxa-48 in Complex with Compound 27, PDB code: 5qaw was solved by B.A.Lund, H.K.S.Leiros, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.70 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	90.501, 109.053, 124.636, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 23.6

The binding sites of Chlorine atom in the Oxa-48 in Complex with Compound 27 (pdb code 5qaw). 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 in Complex with Compound 27, PDB code: 5qaw:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Oxa-48 in Complex with Compound 27


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Oxa-48 in Complex with Compound 27 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:29.9 occ:1.00 HH22 A:ARG206 2.4 31.8 1.0 HH12 A:ARG206 2.4 29.8 1.0 NH2 A:ARG206 3.1 26.4 1.0 NH1 A:ARG206 3.2 24.7 1.0 HA A:GLN193 3.4 29.6 1.0 HG3 A:GLN193 3.4 34.8 1.0 HD22 A:LEU196 3.4 30.1 1.0 CZ A:ARG206 3.6 25.6 1.0 HH21 A:ARG206 3.8 31.8 1.0 HH11 A:ARG206 3.9 29.8 1.0 HB2 A:GLN193 4.1 28.8 1.0 HB2 A:LEU196 4.1 31.5 1.0 CG A:GLN193 4.2 28.9 1.0 CA A:GLN193 4.2 24.5 1.0 CD2 A:LEU196 4.3 24.9 1.0 CB A:GLN193 4.4 23.9 1.0 HD13 A:LEU196 4.5 28.9 1.0 HD23 A:LEU196 4.7 30.1 1.0 HG2 A:GLN193 4.7 34.8 1.0 HD21 A:LEU196 4.8 30.1 1.0 NE A:ARG206 4.9 24.9 1.0 O A:GLN193 5.0 24.4 1.0 CB A:LEU196 5.0 26.1 1.0

Chlorine binding site 2 out of 2 in the Oxa-48 in Complex with Compound 27


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Oxa-48 in Complex with Compound 27 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:30.3 occ:0.97 HH22 B:ARG206 2.2 30.4 1.0 HH12 B:ARG206 2.4 28.7 1.0 NH2 B:ARG206 3.0 25.2 1.0 NH1 B:ARG206 3.1 23.8 1.0 HA B:GLN193 3.4 36.6 1.0 HG3 B:GLN193 3.4 41.5 1.0 HD22 B:LEU196 3.5 36.7 1.0 CZ B:ARG206 3.5 25.3 1.0 HH21 B:ARG206 3.7 30.4 1.0 HH11 B:ARG206 3.8 28.7 1.0 HB2 B:GLN193 4.1 39.4 1.0 HB2 B:LEU196 4.2 34.1 1.0 CA B:GLN193 4.2 30.4 1.0 CG B:GLN193 4.3 34.4 1.0 CB B:GLN193 4.4 32.7 1.0 CD2 B:LEU196 4.4 30.4 1.0 HD13 B:LEU196 4.5 34.4 1.0 HG2 B:GLN193 4.7 41.5 1.0 HD23 B:LEU196 4.8 36.7 1.0 NE B:ARG206 4.8 27.6 1.0 HD21 B:LEU196 4.9 36.7 1.0

S.Akhter, B.A.Lund, A.Ismael, M.Langer, J.Isaksson, T.Christopeit, H.S.Leiros, A.Bayer. A Focused Fragment Library Targeting the Antibiotic Resistance Enzyme - Oxacillinase-48: Synthesis, Structural Evaluation and Inhibitor Design. Eur J Med Chem V. 145 634 2018.
ISSN: ISSN 1768-3254
PubMed: 29348071
DOI: 10.1016/J.EJMECH.2017.12.085