Chlorine in PDB 5qau: Oxa-48 in Complex with Compound 26A

All present enzymatic activity of Oxa-48 in Complex with Compound 26A:
3.5.2.6;

The structure of Oxa-48 in Complex with Compound 26A, PDB code: 5qau 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)	40.90 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	89.695, 108.732, 124.164, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 21.3

The binding sites of Chlorine atom in the Oxa-48 in Complex with Compound 26A (pdb code 5qau). 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 26A, PDB code: 5qau:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Oxa-48 in Complex with Compound 26A


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 26A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:25.6 occ:1.00 HH12 A:ARG206 2.4 27.3 1.0 HH22 A:ARG206 2.4 28.2 1.0 NH1 A:ARG206 3.1 22.7 1.0 NH2 A:ARG206 3.2 23.5 1.0 HA A:GLN193 3.4 21.0 1.0 HD22 A:LEU196 3.4 24.7 1.0 HG3 A:GLN193 3.5 21.7 1.0 CZ A:ARG206 3.6 22.6 1.0 HH11 A:ARG206 3.8 27.3 1.0 HH21 A:ARG206 3.9 28.2 1.0 HB2 A:GLN193 4.1 25.0 1.0 HB2 A:LEU196 4.1 21.0 1.0 CA A:GLN193 4.2 17.5 1.0 CD2 A:LEU196 4.3 20.6 1.0 CG A:GLN193 4.4 18.1 1.0 CB A:GLN193 4.4 20.8 1.0 HD13 A:LEU196 4.5 22.9 1.0 O A:HOH534 4.6 52.3 1.0 HD23 A:LEU196 4.6 24.7 1.0 HD21 A:LEU196 4.8 24.7 1.0 NE A:ARG206 4.9 20.5 1.0 CB A:LEU196 4.9 17.5 1.0 HG2 A:GLN193 4.9 21.7 1.0 O A:GLN193 5.0 20.1 1.0

Chlorine binding site 2 out of 2 in the Oxa-48 in Complex with Compound 26A


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 26A within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl302 b:18.6 occ:1.00 HH12 D:ARG206 2.4 21.8 1.0 HH22 D:ARG206 2.5 26.0 1.0 NH1 D:ARG206 3.2 18.2 1.0 NH2 D:ARG206 3.2 21.6 1.0 HA D:GLN193 3.3 23.2 1.0 HD22 D:LEU196 3.5 27.0 1.0 HG3 D:GLN193 3.5 29.2 1.0 CZ D:ARG206 3.7 21.1 1.0 HH11 D:ARG206 3.9 21.8 1.0 HH21 D:ARG206 3.9 26.0 1.0 HB2 D:GLN193 4.1 26.1 1.0 HB2 D:LEU196 4.1 23.8 1.0 CA D:GLN193 4.2 19.4 1.0 CG D:GLN193 4.3 24.3 1.0 CB D:GLN193 4.4 21.8 1.0 CD2 D:LEU196 4.4 22.5 1.0 HD13 D:LEU196 4.5 25.6 1.0 HD23 D:LEU196 4.8 27.0 1.0 O D:HOH447 4.9 42.8 1.0 HG2 D:GLN193 4.9 29.2 1.0 HD21 D:LEU196 4.9 27.0 1.0 CB D:LEU196 4.9 19.8 1.0 NE D:ARG206 5.0 19.7 1.0 O D:GLN193 5.0 19.6 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