Chlorine in PDB 5qa8: Oxa-48 in Complex with Compound 4C

All present enzymatic activity of Oxa-48 in Complex with Compound 4C:
3.5.2.6;

The structure of Oxa-48 in Complex with Compound 4C, PDB code: 5qa8 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)	45.72 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	125.014, 88.339, 106.875, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 25.9

The binding sites of Chlorine atom in the Oxa-48 in Complex with Compound 4C (pdb code 5qa8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Oxa-48 in Complex with Compound 4C, PDB code: 5qa8:

Chlorine binding site 1 out of 1 in the Oxa-48 in Complex with Compound 4C


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 4C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:39.3 occ:0.91 HH12 C:ARG206 2.3 51.8 1.0 HH22 C:ARG206 2.4 54.9 1.0 HH12 B:ARG206 2.5 51.2 1.0 HH22 B:ARG206 2.6 51.4 1.0 NH1 C:ARG206 3.1 43.1 1.0 NH2 C:ARG206 3.2 45.7 1.0 NH1 B:ARG206 3.3 42.9 1.0 NH2 B:ARG206 3.3 43.1 1.0 HA C:GLN193 3.3 47.5 1.0 HA B:GLN193 3.4 51.7 1.0 HG3 B:GLN193 3.4 53.0 1.0 HG3 C:GLN193 3.4 49.1 1.0 HD22 C:LEU196 3.5 60.4 1.0 HD22 B:LEU196 3.5 53.4 1.0 CZ C:ARG206 3.5 44.6 1.0 CZ B:ARG206 3.7 42.8 1.0 HH11 C:ARG206 3.7 51.8 1.0 HH21 C:ARG206 3.9 54.9 1.0 HH11 B:ARG206 3.9 51.2 1.0 HH21 B:ARG206 4.0 51.4 1.0 HB2 B:GLN193 4.1 52.2 1.0 HB2 C:GLN193 4.1 48.4 1.0 HB2 C:LEU196 4.2 57.6 1.0 CA C:GLN193 4.2 39.9 1.0 CA B:GLN193 4.2 43.4 1.0 HB2 B:LEU196 4.3 52.6 1.0 CG B:GLN193 4.3 44.4 1.0 CG C:GLN193 4.3 41.2 1.0 O B:HOH451 4.3 34.2 1.0 CB B:GLN193 4.4 43.8 1.0 CB C:GLN193 4.4 40.6 1.0 CD2 C:LEU196 4.5 50.3 1.0 CD2 B:LEU196 4.5 44.8 1.0 HD12 C:LEU196 4.7 59.1 1.0 O B:HOH446 4.7 47.9 1.0 HD13 B:LEU196 4.7 52.7 1.0 HD23 C:LEU196 4.8 60.4 1.0 HG2 C:GLN193 4.8 49.1 1.0 HD23 B:LEU196 4.8 53.4 1.0 HG2 B:GLN193 4.8 53.0 1.0 NE C:ARG206 4.9 48.2 1.0 HD21 B:LEU196 5.0 53.4 1.0 HD21 C:LEU196 5.0 60.4 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