Chlorine in PDB 5qag: Oxa-48 in Complex with Compound 9A

All present enzymatic activity of Oxa-48 in Complex with Compound 9A:
3.5.2.6;

The structure of Oxa-48 in Complex with Compound 9A, PDB code: 5qag 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)	24.96 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	90.582, 108.927, 125.000, 90.00, 90.00, 90.00
R / Rfree (%)	20.7 / 25.1

The binding sites of Chlorine atom in the Oxa-48 in Complex with Compound 9A (pdb code 5qag). 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 9A, PDB code: 5qag:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Oxa-48 in Complex with Compound 9A


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 9A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:18.1 occ:1.00 HH22 B:ARG206 2.4 14.7 1.0 HH12 B:ARG206 2.4 19.2 1.0 NH2 B:ARG206 3.1 12.2 1.0 NH1 B:ARG206 3.1 16.0 1.0 HD22 B:LEU196 3.3 26.5 1.0 HA B:GLN193 3.3 25.8 1.0 HG3 B:GLN193 3.4 24.3 1.0 CZ B:ARG206 3.6 15.6 1.0 HH21 B:ARG206 3.8 14.7 1.0 HH11 B:ARG206 3.8 19.2 1.0 HB2 B:LEU196 4.0 25.8 1.0 CA B:GLN193 4.2 21.4 1.0 HB2 B:GLN193 4.2 22.9 1.0 CG B:GLN193 4.3 20.2 1.0 CD2 B:LEU196 4.3 22.0 1.0 HD12 B:LEU196 4.3 27.4 1.0 CB B:GLN193 4.5 19.0 1.0 HD23 B:LEU196 4.6 26.5 1.0 HG2 B:GLN193 4.7 24.3 1.0 HD21 B:LEU196 4.8 26.5 1.0 CB B:LEU196 4.8 21.4 1.0 O B:GLN193 4.8 15.8 1.0 NE B:ARG206 4.9 14.7 1.0 CG B:LEU196 5.0 22.8 1.0

Chlorine binding site 2 out of 2 in the Oxa-48 in Complex with Compound 9A


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 9A within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:20.1 occ:1.00 HH12 C:ARG206 2.3 21.6 1.0 HH22 C:ARG206 2.4 23.7 1.0 NH1 C:ARG206 3.1 17.9 1.0 NH2 C:ARG206 3.2 19.7 1.0 O C:HOH561 3.3 31.0 1.0 HA C:GLN193 3.4 21.9 1.0 HD22 C:LEU196 3.4 24.2 1.0 HG3 C:GLN193 3.6 25.3 1.0 CZ C:ARG206 3.6 19.5 1.0 HH11 C:ARG206 3.8 21.6 1.0 HH21 C:ARG206 3.9 23.7 1.0 HB2 C:LEU196 4.0 25.2 1.0 CA C:GLN193 4.3 18.2 1.0 HB2 C:GLN193 4.3 24.6 1.0 HD11 C:LEU196 4.3 17.1 1.0 CD2 C:LEU196 4.4 20.1 1.0 CG C:GLN193 4.4 21.0 1.0 CB C:GLN193 4.6 20.5 1.0 HD23 C:LEU196 4.7 24.2 1.0 CB C:LEU196 4.9 21.0 1.0 HD21 C:LEU196 4.9 24.2 1.0 NE C:ARG206 4.9 20.5 1.0 HG2 C:GLN193 4.9 25.3 1.0 O C:GLN193 5.0 16.1 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