Chlorine in PDB 5qat: Oxa-48 in Complex with Compound 24

All present enzymatic activity of Oxa-48 in Complex with Compound 24:
3.5.2.6;

The structure of Oxa-48 in Complex with Compound 24, PDB code: 5qat 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)	54.00 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.135, 125.260, 107.808, 90.00, 98.54, 90.00
R / Rfree (%)	16.7 / 19.8

The binding sites of Chlorine atom in the Oxa-48 in Complex with Compound 24 (pdb code 5qat). 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 24, PDB code: 5qat:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Oxa-48 in Complex with Compound 24


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 24 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:23.7 occ:1.00 HH12 D:ARG206 2.4 24.4 1.0 HH22 A:ARG206 2.4 26.3 1.0 HH12 A:ARG206 2.4 24.2 1.0 HH22 D:ARG206 2.5 24.6 1.0 O D:HOH606 3.0 37.0 1.0 NH1 D:ARG206 3.1 20.3 1.0 NH2 A:ARG206 3.2 21.9 1.0 NH1 A:ARG206 3.2 20.1 1.0 NH2 D:ARG206 3.2 20.4 1.0 HA D:GLN193 3.3 21.9 1.0 HA A:GLN193 3.4 21.0 1.0 HD21 A:LEU196 3.4 28.1 1.0 HD22 D:LEU196 3.5 22.6 1.0 HG3 A:GLN193 3.5 25.4 1.0 HG3 D:GLN193 3.6 24.2 1.0 CZ D:ARG206 3.6 21.3 1.0 CZ A:ARG206 3.6 20.0 1.0 HH11 D:ARG206 3.8 24.4 1.0 HH21 A:ARG206 3.8 26.3 1.0 HH11 A:ARG206 3.9 24.2 1.0 HH21 D:ARG206 3.9 24.6 1.0 HB2 A:GLN193 4.1 25.7 1.0 HB2 D:GLN193 4.1 21.2 1.0 HB2 D:LEU196 4.1 21.9 1.0 HB2 A:LEU196 4.1 24.8 1.0 CA D:GLN193 4.2 18.3 1.0 CA A:GLN193 4.2 17.4 1.0 CG A:GLN193 4.3 21.1 1.0 CD2 A:LEU196 4.4 23.4 1.0 CG D:GLN193 4.4 20.2 1.0 CD2 D:LEU196 4.4 18.8 1.0 CB A:GLN193 4.4 21.4 1.0 CB D:GLN193 4.4 17.7 1.0 HD23 D:LEU196 4.6 22.6 1.0 HD12 A:LEU196 4.7 27.1 1.0 HD22 A:LEU196 4.7 28.1 1.0 HD12 D:LEU196 4.7 25.2 1.0 O A:HOH507 4.8 39.5 1.0 O D:HOH460 4.8 42.0 1.0 HD23 A:LEU196 4.9 28.1 1.0 HG2 A:GLN193 4.9 25.4 1.0 NE D:ARG206 4.9 18.2 1.0 HD21 D:LEU196 4.9 22.6 1.0 NE A:ARG206 4.9 18.3 1.0 HG2 D:GLN193 4.9 24.2 1.0 CB D:LEU196 5.0 18.2 1.0 CB A:LEU196 5.0 20.6 1.0 O D:GLN193 5.0 22.8 1.0 O A:GLN193 5.0 18.0 1.0

Chlorine binding site 2 out of 2 in the Oxa-48 in Complex with Compound 24


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 24 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl303 b:29.9 occ:1.00 O C:HOH615 2.1 45.9 1.0 HH12 C:ARG206 2.4 25.4 1.0 HH22 C:ARG206 2.4 28.1 1.0 NH1 C:ARG206 3.1 21.1 1.0 NH2 C:ARG206 3.2 23.4 1.0 O C:HOH591 3.2 41.8 1.0 HD21 C:LEU196 3.3 30.6 1.0 HA C:GLN193 3.4 25.5 1.0 HG3 C:GLN193 3.5 25.1 1.0 CZ C:ARG206 3.6 22.7 1.0 HH11 C:ARG206 3.8 25.4 1.0 HH21 C:ARG206 3.9 28.1 1.0 HB2 C:LEU196 4.1 25.1 1.0 HB2 C:GLN193 4.1 25.6 1.0 CA C:GLN193 4.2 21.3 1.0 CD2 C:LEU196 4.3 25.5 1.0 CG C:GLN193 4.4 20.9 1.0 CB C:GLN193 4.4 21.3 1.0 HD11 C:LEU196 4.5 26.5 1.0 HD22 C:LEU196 4.6 30.6 1.0 O C:HOH470 4.8 39.5 1.0 HD23 C:LEU196 4.8 30.6 1.0 CB C:LEU196 4.9 20.9 1.0 NE C:ARG206 4.9 21.2 1.0 HG2 C:GLN193 4.9 25.1 1.0 O C:GLN193 5.0 18.5 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