Chlorine in PDB 5qb4: Oxa-48 in Complex with Substrate Imipenem

All present enzymatic activity of Oxa-48 in Complex with Substrate Imipenem:
3.5.2.6;

The structure of Oxa-48 in Complex with Substrate Imipenem, PDB code: 5qb4 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)	43.13 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	88.790, 107.500, 124.330, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 22

The binding sites of Chlorine atom in the Oxa-48 in Complex with Substrate Imipenem (pdb code 5qb4). 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 Substrate Imipenem, PDB code: 5qb4:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Oxa-48 in Complex with Substrate Imipenem


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 Substrate Imipenem within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:39.0 occ:1.00 HH22 C:ARG206 2.1 27.4 1.0 O C:HOH553 2.2 52.6 1.0 HH12 C:ARG206 2.4 25.4 1.0 NH2 C:ARG206 2.9 22.8 1.0 NH1 C:ARG206 3.1 21.1 1.0 HA C:GLN193 3.3 23.7 1.0 CZ C:ARG206 3.4 20.1 1.0 HD22 C:LEU196 3.5 32.7 1.0 HG3 C:GLN193 3.5 31.5 1.0 HH21 C:ARG206 3.6 27.4 1.0 HH11 C:ARG206 3.8 25.4 1.0 HB2 C:GLN193 4.0 24.6 1.0 HB2 C:LEU196 4.2 31.5 1.0 CA C:GLN193 4.2 19.7 1.0 CG C:GLN193 4.4 26.2 1.0 CB C:GLN193 4.4 20.4 1.0 CD2 C:LEU196 4.4 27.2 1.0 HD13 C:LEU196 4.6 30.4 1.0 O C:HOH461 4.6 30.7 1.0 HD23 C:LEU196 4.7 32.7 1.0 NE C:ARG206 4.7 20.6 1.0 O C:HOH557 4.8 33.6 1.0 HD21 C:LEU196 4.9 32.7 1.0 O C:GLN193 5.0 21.5 1.0 HG2 C:GLN193 5.0 31.5 1.0

Chlorine binding site 2 out of 2 in the Oxa-48 in Complex with Substrate Imipenem


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 Substrate Imipenem within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl302 b:34.1 occ:1.00 O D:HOH554 2.2 61.9 1.0 HH12 D:ARG206 2.3 22.3 1.0 HH22 D:ARG206 2.3 24.9 1.0 NH1 D:ARG206 3.0 18.5 1.0 NH2 D:ARG206 3.0 20.7 1.0 HA D:GLN193 3.4 30.1 1.0 CZ D:ARG206 3.5 19.8 1.0 HG3 D:GLN193 3.5 28.8 1.0 HD22 D:LEU196 3.6 29.3 1.0 HH11 D:ARG206 3.7 22.3 1.0 HH21 D:ARG206 3.7 24.9 1.0 HB2 D:GLN193 4.0 27.5 1.0 HB2 D:LEU196 4.2 25.1 1.0 CA D:GLN193 4.3 25.0 1.0 CG D:GLN193 4.4 23.9 1.0 CB D:GLN193 4.4 22.8 1.0 CD2 D:LEU196 4.5 24.4 1.0 HD13 D:LEU196 4.7 27.6 1.0 NE D:ARG206 4.8 20.5 1.0 O D:HOH452 4.8 37.5 1.0 HD23 D:LEU196 4.8 29.3 1.0 O D:HOH559 4.9 37.9 1.0 HG2 D:GLN193 5.0 28.8 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