Chlorine in PDB 5qal: Oxa-48 in Complex with Compound 11B

All present enzymatic activity of Oxa-48 in Complex with Compound 11B:
3.5.2.6;

The structure of Oxa-48 in Complex with Compound 11B, PDB code: 5qal 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)	45.68 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	85.024, 104.043, 126.849, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 19.5

The binding sites of Chlorine atom in the Oxa-48 in Complex with Compound 11B (pdb code 5qal). 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 11B, PDB code: 5qal:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Oxa-48 in Complex with Compound 11B


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 11B within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:10.0 occ:1.00 HH12 C:ARG206 2.5 18.4 1.0 HH22 C:ARG206 2.5 16.8 1.0 NH1 C:ARG206 3.2 15.3 1.0 NH2 C:ARG206 3.3 13.9 1.0 HA C:GLN193 3.3 16.8 1.0 HG3 C:GLN193 3.4 18.9 1.0 HD22 C:LEU196 3.6 18.1 1.0 CZ C:ARG206 3.7 13.7 1.0 HB2 C:GLN193 3.9 17.6 1.0 HH11 C:ARG206 3.9 18.4 1.0 HH21 C:ARG206 4.0 16.8 1.0 CA C:GLN193 4.2 14.0 1.0 HB2 C:LEU196 4.2 14.3 1.0 CG C:GLN193 4.3 15.7 1.0 CB C:GLN193 4.3 14.6 1.0 O C:HOH547 4.5 33.9 1.0 CD2 C:LEU196 4.5 15.1 1.0 HD13 C:LEU196 4.8 15.3 1.0 HD23 C:LEU196 4.8 18.1 1.0 HG2 C:GLN193 4.8 18.9 1.0 N C:GLN193 5.0 13.3 1.0 NE C:ARG206 5.0 12.7 1.0

Chlorine binding site 2 out of 2 in the Oxa-48 in Complex with Compound 11B


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 11B within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl302 b:10.0 occ:1.00 HH22 D:ARG206 2.5 17.9 1.0 HH12 D:ARG206 2.6 17.6 1.0 O D:HOH580 3.0 46.1 1.0 O D:HOH573 3.1 35.8 1.0 NH2 D:ARG206 3.3 14.9 1.0 NH1 D:ARG206 3.3 14.6 1.0 HA D:GLN193 3.3 17.5 1.0 HG3 D:GLN193 3.5 16.2 1.0 HD22 D:LEU196 3.6 16.3 1.0 CZ D:ARG206 3.7 14.0 1.0 HB2 D:GLN193 3.9 15.7 1.0 HH21 D:ARG206 3.9 17.9 1.0 HH11 D:ARG206 4.0 17.6 1.0 CA D:GLN193 4.2 14.6 1.0 HB2 D:LEU196 4.3 17.9 1.0 CB D:GLN193 4.3 13.1 1.0 CG D:GLN193 4.4 13.5 1.0 CD2 D:LEU196 4.5 13.5 1.0 O D:HOH541 4.6 35.1 1.0 HD13 D:LEU196 4.8 17.9 1.0 HD23 D:LEU196 4.8 16.3 1.0 HG2 D:GLN193 5.0 16.2 1.0 N D:GLN193 5.0 14.7 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