Chlorine in PDB 5qaf: Oxa-48 in Complex with Compound 8C

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

The structure of Oxa-48 in Complex with Compound 8C, PDB code: 5qaf 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)	45.80 / 2.15
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	88.407, 107.087, 124.881, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 22.5

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

Fluorine

(F)

4 atoms

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

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


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 8C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:37.1 occ:1.00 HH12 A:ARG206 2.4 29.9 1.0 HH22 C:ARG206 2.4 31.7 1.0 HH22 A:ARG206 2.4 45.5 1.0 HH12 C:ARG206 2.4 29.1 1.0 NH1 A:ARG206 3.1 24.9 1.0 NH2 A:ARG206 3.2 37.9 1.0 NH2 C:ARG206 3.2 26.4 1.0 NH1 C:ARG206 3.2 24.5 1.0 HA A:GLN193 3.3 36.0 1.0 HA C:GLN193 3.4 33.4 1.0 HG3 C:GLN193 3.4 33.5 1.0 HD23 C:LEU196 3.4 36.2 1.0 HG3 A:GLN193 3.5 37.1 1.0 HD23 A:LEU196 3.5 41.5 1.0 CZ A:ARG206 3.6 32.2 1.0 CZ C:ARG206 3.6 28.6 1.0 HH11 A:ARG206 3.8 29.9 1.0 HH21 C:ARG206 3.8 31.7 1.0 HH21 A:ARG206 3.9 45.5 1.0 HH11 C:ARG206 3.9 29.1 1.0 HB2 A:GLN193 4.1 39.3 1.0 HB2 C:GLN193 4.1 39.1 1.0 HB2 A:LEU196 4.2 35.5 1.0 HB2 C:LEU196 4.2 32.2 1.0 CA A:GLN193 4.2 29.9 1.0 CA C:GLN193 4.3 27.8 1.0 CG C:GLN193 4.3 27.8 1.0 CG A:GLN193 4.3 30.9 1.0 CB A:GLN193 4.4 32.8 1.0 CD2 C:LEU196 4.4 30.1 1.0 CB C:GLN193 4.4 32.5 1.0 CD2 A:LEU196 4.5 34.5 1.0 HD11 C:LEU196 4.6 34.3 1.0 HD12 A:LEU196 4.6 33.0 1.0 O A:HOH457 4.7 45.2 1.0 HD21 C:LEU196 4.7 36.2 1.0 HD21 A:LEU196 4.8 41.5 1.0 HG2 C:GLN193 4.9 33.5 1.0 HG2 A:GLN193 4.9 37.1 1.0 HD22 C:LEU196 4.9 36.2 1.0 NE A:ARG206 4.9 33.9 1.0 NE C:ARG206 4.9 31.3 1.0 HD22 A:LEU196 5.0 41.5 1.0 O A:GLN193 5.0 28.4 1.0

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


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 8C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:54.7 occ:1.00 HH22 B:ARG206 2.3 44.5 1.0 HH22 D:ARG206 2.4 36.8 1.0 HH12 B:ARG206 2.5 36.7 1.0 HH12 D:ARG206 2.5 36.3 1.0 NH2 B:ARG206 3.1 37.0 1.0 NH2 D:ARG206 3.1 30.6 1.0 NH1 B:ARG206 3.2 30.5 1.0 NH1 D:ARG206 3.2 30.2 1.0 HA D:GLN193 3.3 37.4 1.0 HA B:GLN193 3.4 37.4 1.0 HG3 D:GLN193 3.4 37.7 1.0 HG3 B:GLN193 3.5 41.7 1.0 HD21 D:LEU196 3.5 35.9 1.0 CZ B:ARG206 3.6 31.8 1.0 CZ D:ARG206 3.6 29.8 1.0 HD22 B:LEU196 3.6 42.4 1.0 HH21 B:ARG206 3.7 44.5 1.0 HH21 D:ARG206 3.8 36.8 1.0 HH11 B:ARG206 3.9 36.7 1.0 HH11 D:ARG206 3.9 36.3 1.0 HB2 D:GLN193 4.0 40.1 1.0 HB2 B:GLN193 4.0 36.8 1.0 CA D:GLN193 4.2 31.1 1.0 CG D:GLN193 4.2 31.4 1.0 CA B:GLN193 4.2 31.1 1.0 HB2 D:LEU196 4.2 31.9 1.0 CB D:GLN193 4.3 33.4 1.0 CG B:GLN193 4.3 34.7 1.0 HB2 B:LEU196 4.3 38.0 1.0 CB B:GLN193 4.4 30.7 1.0 O B:HOH477 4.4 42.2 1.0 CD2 D:LEU196 4.5 29.9 1.0 O D:HOH470 4.6 38.3 1.0 CD2 B:LEU196 4.6 35.3 1.0 HD11 D:LEU196 4.7 38.4 1.0 HD12 B:LEU196 4.7 42.6 1.0 HD22 D:LEU196 4.8 35.9 1.0 HG2 D:GLN193 4.8 37.7 1.0 NE B:ARG206 4.9 35.0 1.0 HD23 B:LEU196 4.9 42.4 1.0 NE D:ARG206 4.9 33.9 1.0 HG2 B:GLN193 4.9 41.7 1.0 O D:GLN193 5.0 29.7 1.0 HD23 D:LEU196 5.0 35.9 1.0 N D:GLN193 5.0 35.4 1.0 N B:GLN193 5.0 34.8 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