Chlorine in PDB 5qaa: Oxa-48 in Complex with Compound 6A

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

The structure of Oxa-48 in Complex with Compound 6A, PDB code: 5qaa 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)	43.66 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	90.280, 108.936, 124.109, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 20.6

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

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


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 6A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:25.6 occ:1.00 HH22 A:ARG206 2.2 20.5 1.0 HH12 A:ARG206 2.4 22.5 1.0 O A:HOH642 2.5 34.0 1.0 NH2 A:ARG206 3.0 17.1 1.0 NH1 A:ARG206 3.1 18.7 1.0 HA A:GLN193 3.3 17.1 1.0 HD22 A:LEU196 3.5 17.8 1.0 HG3 A:GLN193 3.5 18.5 1.0 CZ A:ARG206 3.5 17.1 1.0 HH21 A:ARG206 3.7 20.5 1.0 HH11 A:ARG206 3.8 22.5 1.0 HB2 A:GLN193 4.1 17.3 1.0 HB2 A:LEU196 4.2 22.5 1.0 CA A:GLN193 4.2 14.2 1.0 CG A:GLN193 4.3 15.4 1.0 CB A:GLN193 4.4 14.4 1.0 CD2 A:LEU196 4.4 14.8 1.0 HD13 A:LEU196 4.6 20.6 1.0 HD23 A:LEU196 4.7 17.8 1.0 O A:HOH451 4.8 34.6 1.0 NE A:ARG206 4.8 12.6 1.0 HG2 A:GLN193 4.8 18.5 1.0 HD21 A:LEU196 4.9 17.8 1.0 CB A:LEU196 5.0 18.7 1.0

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


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 6A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:20.9 occ:1.00 HH22 B:ARG206 2.2 20.6 1.0 HH12 B:ARG206 2.5 19.9 1.0 O B:HOH644 2.6 36.5 1.0 NH2 B:ARG206 3.0 17.1 1.0 NH1 B:ARG206 3.2 16.5 1.0 HA B:GLN193 3.4 21.1 1.0 HD22 B:LEU196 3.4 23.4 1.0 HG3 B:GLN193 3.5 19.5 1.0 CZ B:ARG206 3.5 17.4 1.0 HH21 B:ARG206 3.7 20.6 1.0 HH11 B:ARG206 3.9 19.9 1.0 HB2 B:GLN193 4.1 19.0 1.0 HB2 B:LEU196 4.2 19.3 1.0 CA B:GLN193 4.3 17.6 1.0 CG B:GLN193 4.4 16.2 1.0 CD2 B:LEU196 4.4 19.5 1.0 CB B:GLN193 4.4 15.8 1.0 HD13 B:LEU196 4.5 20.4 1.0 HD23 B:LEU196 4.7 23.4 1.0 O B:HOH466 4.7 34.3 1.0 HD21 B:LEU196 4.9 23.4 1.0 NE B:ARG206 4.9 15.8 1.0 HG2 B:GLN193 4.9 19.5 1.0 CB B:LEU196 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