Chlorine in PDB 5qak: Oxa-48 in Complex with Compound 14

All present enzymatic activity of Oxa-48 in Complex with Compound 14:
3.5.2.6;

The structure of Oxa-48 in Complex with Compound 14, PDB code: 5qak 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)	43.28 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	88.943, 107.938, 124.947, 90.00, 90.00, 90.00
R / Rfree (%)	16 / 19

The binding sites of Chlorine atom in the Oxa-48 in Complex with Compound 14 (pdb code 5qak). 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 14, PDB code: 5qak:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Oxa-48 in Complex with Compound 14


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 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:31.4 occ:0.84 HH22 A:ARG206 2.3 31.2 1.0 HH12 A:ARG206 2.4 29.8 1.0 NH2 A:ARG206 3.1 26.1 1.0 NH1 A:ARG206 3.1 25.0 1.0 HA A:GLN193 3.4 29.2 1.0 HD22 A:LEU196 3.5 33.5 1.0 HG3 A:GLN193 3.5 30.3 1.0 CZ A:ARG206 3.5 28.1 1.0 HH21 A:ARG206 3.8 31.2 1.0 HH11 A:ARG206 3.8 29.8 1.0 HB2 A:GLN193 4.1 29.8 1.0 HB2 A:LEU196 4.2 29.6 1.0 CA A:GLN193 4.2 24.5 1.0 CG A:GLN193 4.4 25.4 1.0 CD2 A:LEU196 4.4 27.9 1.0 CB A:GLN193 4.5 25.0 1.0 HD13 A:LEU196 4.6 30.8 1.0 HD23 A:LEU196 4.7 33.5 1.0 O A:HOH454 4.8 38.1 1.0 NE A:ARG206 4.8 25.2 1.0 HG2 A:GLN193 4.9 30.3 1.0 HD21 A:LEU196 4.9 33.5 1.0 O A:GLN193 5.0 24.9 1.0

Chlorine binding site 2 out of 2 in the Oxa-48 in Complex with Compound 14


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 14 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:32.5 occ:1.00 HH22 B:ARG206 2.3 30.3 1.0 HH12 B:ARG206 2.3 26.7 1.0 NH2 B:ARG206 3.0 25.2 1.0 NH1 B:ARG206 3.1 22.2 1.0 HA B:GLN193 3.3 31.2 1.0 CZ B:ARG206 3.5 25.5 1.0 HG3 B:GLN193 3.5 26.0 1.0 HD22 B:LEU196 3.5 29.7 1.0 HH21 B:ARG206 3.7 30.3 1.0 HH11 B:ARG206 3.8 26.7 1.0 HB2 B:GLN193 4.1 27.0 1.0 HB2 B:LEU196 4.2 26.7 1.0 CA B:GLN193 4.2 25.9 1.0 CG B:GLN193 4.3 21.6 1.0 CB B:GLN193 4.4 22.4 1.0 CD2 B:LEU196 4.5 24.8 1.0 HD13 B:LEU196 4.6 28.2 1.0 O B:HOH474 4.7 47.4 1.0 HD23 B:LEU196 4.8 29.7 1.0 NE B:ARG206 4.8 26.9 1.0 HG2 B:GLN193 4.9 26.0 1.0 HD21 B:LEU196 5.0 29.7 1.0 O B:GLN193 5.0 21.9 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