Chlorine in PDB 5qad: Oxa-48 in Complex with Compound 8A

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

The structure of Oxa-48 in Complex with Compound 8A, PDB code: 5qad 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)	41.88 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	88.919, 108.895, 124.888, 90.00, 90.00, 90.00
R / Rfree (%)	15.7 / 18.4

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

Fluorine

(F)

4 atoms

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

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


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 8A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:17.8 occ:1.00 HH22 B:ARG206 2.4 18.7 1.0 HH12 B:ARG206 2.4 16.6 1.0 NH2 B:ARG206 3.2 15.6 1.0 NH1 B:ARG206 3.2 13.8 1.0 HD22 B:LEU196 3.4 17.0 1.0 HA B:GLN193 3.4 15.3 1.0 HG3 B:GLN193 3.5 16.0 1.0 CZ B:ARG206 3.6 14.3 1.0 HH21 B:ARG206 3.9 18.7 1.0 HH11 B:ARG206 3.9 16.6 1.0 HB2 B:GLN193 4.2 16.0 1.0 HB2 B:LEU196 4.2 15.9 1.0 CA B:GLN193 4.3 13.0 1.0 CD2 B:LEU196 4.4 14.4 1.0 CG B:GLN193 4.4 13.5 1.0 CB B:GLN193 4.5 13.3 1.0 HD13 B:LEU196 4.6 16.8 1.0 HD23 B:LEU196 4.7 17.0 1.0 HD21 B:LEU196 4.8 17.0 1.0 O B:HOH480 4.9 32.9 1.0 HG2 B:GLN193 4.9 16.0 1.0 NE B:ARG206 4.9 13.7 1.0

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


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 8A within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:19.3 occ:1.00 HH12 C:ARG206 2.4 17.3 1.0 HH22 C:ARG206 2.5 20.9 1.0 O C:HOH632 3.2 38.7 1.0 NH1 C:ARG206 3.2 14.4 1.0 NH2 C:ARG206 3.2 17.4 1.0 HA C:GLN193 3.4 17.6 1.0 HD22 C:LEU196 3.4 17.6 1.0 HG3 C:GLN193 3.5 19.6 1.0 CZ C:ARG206 3.7 16.1 1.0 HH11 C:ARG206 3.9 17.3 1.0 HH21 C:ARG206 3.9 20.9 1.0 HB2 C:LEU196 4.1 16.4 1.0 HB2 C:GLN193 4.2 18.2 1.0 CA C:GLN193 4.2 14.7 1.0 CG C:GLN193 4.3 16.3 1.0 CD2 C:LEU196 4.4 14.9 1.0 CB C:GLN193 4.5 15.1 1.0 HD13 C:LEU196 4.6 17.3 1.0 HD23 C:LEU196 4.7 17.6 1.0 O C:HOH509 4.9 38.9 1.0 HD21 C:LEU196 4.9 17.6 1.0 HG2 C:GLN193 4.9 19.6 1.0 NE C:ARG206 5.0 13.4 1.0 CB C:LEU196 5.0 13.9 1.0 O C:GLN193 5.0 14.1 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