Chlorine in PDB 5qax: Oxa-48 in Complex with Compound 28

All present enzymatic activity of Oxa-48 in Complex with Compound 28:
3.5.2.6;

The structure of Oxa-48 in Complex with Compound 28, PDB code: 5qax 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)	44.89 / 2.31
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	64.196, 107.848, 85.150, 90.00, 103.82, 90.00
R / Rfree (%)	17.3 / 20.9

The binding sites of Chlorine atom in the Oxa-48 in Complex with Compound 28 (pdb code 5qax). 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 28, PDB code: 5qax:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Oxa-48 in Complex with Compound 28


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 28 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:38.4 occ:1.00 HH22 B:ARG206 2.5 29.1 1.0 HH12 A:ARG206 2.6 24.4 1.0 HH22 A:ARG206 2.6 25.1 1.0 HH12 B:ARG206 2.6 26.6 1.0 NH2 B:ARG206 3.2 24.2 1.0 HA A:GLN193 3.3 28.2 1.0 NH1 A:ARG206 3.3 20.5 1.0 NH2 A:ARG206 3.3 21.1 1.0 NH1 B:ARG206 3.3 22.1 1.0 HG3 A:GLN193 3.3 26.9 1.0 HA B:GLN193 3.4 29.3 1.0 HG3 B:GLN193 3.4 29.5 1.0 HD22 A:LEU196 3.6 29.9 1.0 HD22 B:LEU196 3.6 35.3 1.0 CZ A:ARG206 3.7 20.7 1.0 CZ B:ARG206 3.7 21.3 1.0 HH21 B:ARG206 3.9 29.1 1.0 HB2 A:GLN193 3.9 26.2 1.0 HH11 A:ARG206 4.0 24.4 1.0 HH21 A:ARG206 4.0 25.1 1.0 HH11 B:ARG206 4.0 26.6 1.0 HB2 B:GLN193 4.1 27.0 1.0 CA A:GLN193 4.1 23.4 1.0 CG A:GLN193 4.2 22.4 1.0 HB2 B:LEU196 4.3 34.3 1.0 CA B:GLN193 4.3 24.4 1.0 CB A:GLN193 4.3 21.8 1.0 CG B:GLN193 4.3 24.6 1.0 HB2 A:LEU196 4.3 26.8 1.0 O B:HOH458 4.4 36.8 1.0 CB B:GLN193 4.4 22.5 1.0 CD2 A:LEU196 4.5 24.9 1.0 CD2 B:LEU196 4.6 29.4 1.0 HD13 B:LEU196 4.6 32.8 1.0 HG2 A:GLN193 4.7 26.9 1.0 HD23 A:LEU196 4.7 29.9 1.0 O B:HOH479 4.7 28.4 1.0 HD13 A:LEU196 4.8 25.5 1.0 HG2 B:GLN193 4.8 29.5 1.0 HD23 B:LEU196 4.9 35.3 1.0 N A:GLN193 4.9 19.9 1.0 O A:GLN193 5.0 21.7 1.0 HD21 A:LEU196 5.0 29.9 1.0 NE A:ARG206 5.0 20.7 1.0

Chlorine binding site 2 out of 2 in the Oxa-48 in Complex with Compound 28


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 28 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:37.2 occ:1.00 HH12 D:ARG206 2.4 22.6 1.0 HH22 C:ARG206 2.4 22.9 1.0 HH22 D:ARG206 2.5 22.7 1.0 HH12 C:ARG206 2.5 29.2 1.0 NH1 D:ARG206 3.1 18.9 1.0 NH2 D:ARG206 3.2 19.1 1.0 NH2 C:ARG206 3.2 19.1 1.0 HA D:GLN193 3.2 35.7 1.0 NH1 C:ARG206 3.3 24.3 1.0 HG3 D:GLN193 3.3 31.7 1.0 HG3 C:GLN193 3.4 34.4 1.0 HA C:GLN193 3.4 33.0 1.0 HD22 D:LEU196 3.4 24.1 1.0 CZ D:ARG206 3.6 18.8 1.0 HD22 C:LEU196 3.6 31.1 1.0 CZ C:ARG206 3.7 19.0 1.0 HH11 D:ARG206 3.8 22.6 1.0 HH21 C:ARG206 3.9 22.9 1.0 HH21 D:ARG206 3.9 22.7 1.0 HB2 D:GLN193 4.0 35.2 1.0 HH11 C:ARG206 4.0 29.2 1.0 HB2 C:GLN193 4.1 29.2 1.0 CA D:GLN193 4.1 29.7 1.0 HB2 D:LEU196 4.1 23.5 1.0 CG D:GLN193 4.2 26.4 1.0 CG C:GLN193 4.3 28.6 1.0 CA C:GLN193 4.3 27.5 1.0 CB D:GLN193 4.3 29.3 1.0 HB2 C:LEU196 4.3 34.9 1.0 CD2 D:LEU196 4.4 20.3 1.0 CB C:GLN193 4.4 24.3 1.0 HD13 D:LEU196 4.5 26.0 1.0 CD2 C:LEU196 4.6 25.9 1.0 HG2 D:GLN193 4.7 31.7 1.0 HD13 C:LEU196 4.7 33.2 1.0 HD23 D:LEU196 4.8 24.1 1.0 HG2 C:GLN193 4.8 34.4 1.0 O D:GLN193 4.9 22.7 1.0 HD21 D:LEU196 4.9 24.1 1.0 NE D:ARG206 4.9 18.7 1.0 HD23 C:LEU196 4.9 31.1 1.0 N D:GLN193 5.0 28.7 1.0 CB D:LEU196 5.0 19.7 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