Chlorine in PDB 5qac: Oxa-48 in Complex with Compound 6C

All present enzymatic activity of Oxa-48 in Complex with Compound 6C:
3.5.2.6;

The structure of Oxa-48 in Complex with Compound 6C, PDB code: 5qac 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)	49.10 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	88.161, 106.805, 124.907, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 21.6

The binding sites of Chlorine atom in the Oxa-48 in Complex with Compound 6C (pdb code 5qac). 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 6C, PDB code: 5qac:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Oxa-48 in Complex with Compound 6C


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 6C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:21.6 occ:1.00 HH22 D:ARG206 2.4 19.5 1.0 HH12 A:ARG206 2.4 17.0 1.0 HH12 D:ARG206 2.4 19.0 1.0 HH22 A:ARG206 2.4 20.7 1.0 NH2 D:ARG206 3.1 16.5 1.0 NH1 A:ARG206 3.1 14.1 1.0 NH1 D:ARG206 3.2 16.1 1.0 NH2 A:ARG206 3.2 17.2 1.0 O D:HOH578 3.2 34.4 1.0 HA D:GLN193 3.3 21.1 1.0 HA A:GLN193 3.4 18.5 1.0 HD22 D:LEU196 3.5 48.2 1.0 HD22 A:LEU196 3.5 24.6 1.0 CZ D:ARG206 3.6 16.0 1.0 HG3 D:GLN193 3.6 18.3 1.0 CZ A:ARG206 3.6 23.7 1.0 HG3 A:GLN193 3.6 21.6 1.0 HH21 D:ARG206 3.8 19.5 1.0 HH11 A:ARG206 3.8 17.0 1.0 HH11 D:ARG206 3.9 19.0 1.0 HH21 A:ARG206 3.9 20.7 1.0 HB2 D:GLN193 4.0 20.0 1.0 HB2 A:GLN193 4.1 21.5 1.0 HB2 D:LEU196 4.2 19.3 1.0 HB2 A:LEU196 4.2 19.8 1.0 CA D:GLN193 4.2 17.5 1.0 CA A:GLN193 4.3 15.4 1.0 CG D:GLN193 4.4 15.5 1.0 CB D:GLN193 4.4 16.7 1.0 CD2 D:LEU196 4.4 40.1 1.0 CG A:GLN193 4.5 18.0 1.0 CB A:GLN193 4.5 17.9 1.0 CD2 A:LEU196 4.5 20.5 1.0 O D:HOH506 4.5 37.0 1.0 HD13 D:LEU196 4.6 19.8 1.0 HD13 A:LEU196 4.6 17.4 1.0 HD23 D:LEU196 4.7 48.2 1.0 O A:HOH495 4.8 34.0 1.0 HD23 A:LEU196 4.8 24.6 1.0 NE D:ARG206 4.9 15.7 1.0 NE A:ARG206 4.9 18.7 1.0 HD21 D:LEU196 4.9 48.2 1.0 HD21 A:LEU196 5.0 24.6 1.0 O D:GLN193 5.0 15.1 1.0

Chlorine binding site 2 out of 2 in the Oxa-48 in Complex with Compound 6C


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 6C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:22.0 occ:1.00 HH12 C:ARG206 2.4 20.2 1.0 HH22 B:ARG206 2.4 27.0 1.0 HH12 B:ARG206 2.4 20.1 1.0 HH22 C:ARG206 2.5 20.7 1.0 NH1 C:ARG206 3.1 17.0 1.0 NH1 B:ARG206 3.2 16.7 1.0 NH2 B:ARG206 3.2 22.4 1.0 NH2 C:ARG206 3.2 17.4 1.0 HA C:GLN193 3.3 19.2 1.0 HA B:GLN193 3.4 21.0 1.0 HD22 B:LEU196 3.4 21.1 1.0 HD22 C:LEU196 3.5 21.5 1.0 HG3 B:GLN193 3.5 20.8 1.0 HG3 C:GLN193 3.6 20.2 1.0 CZ C:ARG206 3.6 21.0 1.0 CZ B:ARG206 3.6 18.8 1.0 HH11 C:ARG206 3.8 20.2 1.0 HH21 B:ARG206 3.9 27.0 1.0 HH11 B:ARG206 3.9 20.1 1.0 HH21 C:ARG206 3.9 20.7 1.0 HB2 B:GLN193 4.0 20.8 1.0 HB2 C:GLN193 4.1 20.0 1.0 HB2 C:LEU196 4.2 20.7 1.0 CA C:GLN193 4.2 16.2 1.0 CA B:GLN193 4.3 17.4 1.0 HB2 B:LEU196 4.3 19.9 1.0 CG B:GLN193 4.4 17.5 1.0 CG C:GLN193 4.4 17.1 1.0 CD2 B:LEU196 4.4 17.8 1.0 CB B:GLN193 4.4 17.3 1.0 CB C:GLN193 4.4 16.9 1.0 CD2 C:LEU196 4.4 17.9 1.0 HD13 C:LEU196 4.5 19.9 1.0 HD13 B:LEU196 4.6 29.2 1.0 HD23 B:LEU196 4.8 21.1 1.0 HD23 C:LEU196 4.8 21.5 1.0 HD21 B:LEU196 4.8 21.1 1.0 NE C:ARG206 4.9 17.1 1.0 HD21 C:LEU196 4.9 21.5 1.0 NE B:ARG206 5.0 16.4 1.0 HG2 B:GLN193 5.0 20.8 1.0 O C:GLN193 5.0 15.7 1.0 O B:GLN193 5.0 16.7 1.0 CB C:LEU196 5.0 17.2 1.0 HG2 C:GLN193 5.0 20.2 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