Chlorine in PDB 5qae: Oxa-48 in Complex with Compound 8B

All present enzymatic activity of Oxa-48 in Complex with Compound 8B:
3.5.2.6;

The structure of Oxa-48 in Complex with Compound 8B, PDB code: 5qae 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)	46.81 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	90.302, 109.463, 125.187, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 24

The structure of Oxa-48 in Complex with Compound 8B also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Chlorine atom in the Oxa-48 in Complex with Compound 8B (pdb code 5qae). 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 8B, PDB code: 5qae:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Oxa-48 in Complex with Compound 8B


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 8B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:24.4 occ:1.00 O A:HOH600 2.3 45.3 1.0 HH22 A:ARG206 2.4 30.0 1.0 HH12 A:ARG206 2.5 24.8 1.0 NH2 A:ARG206 3.2 24.9 1.0 NH1 A:ARG206 3.2 20.6 1.0 HA A:GLN193 3.4 20.4 1.0 HD22 A:LEU196 3.4 26.9 1.0 HG3 A:GLN193 3.5 31.1 1.0 CZ A:ARG206 3.6 26.7 1.0 HH21 A:ARG206 3.8 30.0 1.0 HH11 A:ARG206 3.9 24.8 1.0 HB2 A:GLN193 4.2 27.6 1.0 HB2 A:LEU196 4.2 29.9 1.0 CA A:GLN193 4.3 17.3 1.0 CG A:GLN193 4.4 25.9 1.0 CD2 A:LEU196 4.4 22.3 1.0 CB A:GLN193 4.5 22.9 1.0 HD13 A:LEU196 4.5 22.3 1.0 HD23 A:LEU196 4.7 26.9 1.0 HD21 A:LEU196 4.9 26.9 1.0 O A:HOH479 4.9 35.3 1.0 NE A:ARG206 4.9 19.5 1.0 HG2 A:GLN193 5.0 31.1 1.0

Chlorine binding site 2 out of 2 in the Oxa-48 in Complex with Compound 8B


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 8B within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:24.9 occ:1.00 HH22 B:ARG206 2.4 21.4 1.0 HH12 B:ARG206 2.5 27.3 1.0 NH2 B:ARG206 3.2 18.2 1.0 NH1 B:ARG206 3.2 22.6 1.0 HA B:GLN193 3.3 35.2 1.0 HG3 B:GLN193 3.4 21.2 1.0 HD22 B:LEU196 3.6 34.6 1.0 CZ B:ARG206 3.6 17.6 1.0 HH21 B:ARG206 3.8 21.4 1.0 HH11 B:ARG206 3.9 27.3 1.0 HB2 B:GLN193 4.0 24.9 1.0 CA B:GLN193 4.2 29.3 1.0 HB2 B:LEU196 4.2 28.8 1.0 CG B:GLN193 4.3 18.0 1.0 CB B:GLN193 4.4 20.7 1.0 HD13 B:LEU196 4.5 28.1 1.0 CD2 B:LEU196 4.5 28.8 1.0 HG2 B:GLN193 4.9 21.2 1.0 HD23 B:LEU196 4.9 34.6 1.0 NE B:ARG206 4.9 17.3 1.0 O B:GLN193 5.0 19.8 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