Chlorine in PDB 5dva: Fragments Bound to the Oxa-48 Beta-Lactamase: Compound 1

All present enzymatic activity of Fragments Bound to the Oxa-48 Beta-Lactamase: Compound 1:
3.5.2.6;

The structure of Fragments Bound to the Oxa-48 Beta-Lactamase: Compound 1, PDB code: 5dva was solved by B.A.Lund, T.Christopeit, H.-K.S.Leiros, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.95 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	91.037, 109.660, 124.241, 90.00, 90.00, 90.00
R / Rfree (%)	23.2 / 28.7

The binding sites of Chlorine atom in the Fragments Bound to the Oxa-48 Beta-Lactamase: Compound 1 (pdb code 5dva). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Fragments Bound to the Oxa-48 Beta-Lactamase: Compound 1, PDB code: 5dva:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Fragments Bound to the Oxa-48 Beta-Lactamase: Compound 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fragments Bound to the Oxa-48 Beta-Lactamase: Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:65.4 occ:1.00 HH12 B:ARG206 2.4 36.0 1.0 O B:HOH516 2.5 28.8 1.0 HH22 B:ARG206 2.6 36.9 1.0 O B:HOH515 2.7 27.1 1.0 NH1 B:ARG206 3.2 30.0 1.0 HG3 B:GLN193 3.2 38.8 1.0 HA B:GLN193 3.3 41.9 1.0 NH2 B:ARG206 3.3 30.7 1.0 HD22 B:LEU196 3.6 48.3 1.0 CZ B:ARG206 3.7 30.3 1.0 HH11 B:ARG206 3.8 36.0 1.0 HB2 B:GLN193 3.9 40.0 1.0 HH21 B:ARG206 4.0 36.9 1.0 CG B:GLN193 4.1 32.3 1.0 CA B:GLN193 4.1 34.9 1.0 CB B:GLN193 4.2 33.3 1.0 HB2 B:LEU196 4.4 44.2 1.0 HG2 B:GLN193 4.6 38.8 1.0 CD2 B:LEU196 4.6 40.3 1.0 HD13 B:LEU196 4.6 46.2 1.0 N B:GLN193 4.9 36.1 1.0 HD23 B:LEU196 5.0 48.3 1.0 NE B:ARG206 5.0 30.3 1.0

Chlorine binding site 2 out of 2 in the Fragments Bound to the Oxa-48 Beta-Lactamase: Compound 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Fragments Bound to the Oxa-48 Beta-Lactamase: Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:39.8 occ:1.00 HH22 C:ARG206 2.3 52.1 1.0 HH12 C:ARG206 2.3 53.2 1.0 NH2 C:ARG206 3.0 43.5 1.0 NH1 C:ARG206 3.0 44.4 1.0 HG3 C:GLN193 3.1 31.6 1.0 HA C:GLN193 3.2 35.2 1.0 CZ C:ARG206 3.4 43.0 1.0 HH21 C:ARG206 3.7 52.1 1.0 HH11 C:ARG206 3.7 53.2 1.0 HD22 C:LEU196 3.8 48.5 1.0 HB2 C:GLN193 3.9 33.1 1.0 CG C:GLN193 4.0 26.4 1.0 CA C:GLN193 4.1 29.3 1.0 CB C:GLN193 4.2 27.6 1.0 HB2 C:LEU196 4.4 42.7 1.0 HG2 C:GLN193 4.5 31.6 1.0 NE C:ARG206 4.6 39.5 1.0 CD2 C:LEU196 4.8 40.4 1.0 HD13 C:LEU196 4.8 47.4 1.0 N C:GLN193 4.9 28.3 1.0 CD C:GLN193 5.0 26.6 1.0

B.A.Lund, T.Christopeit, Y.Guttormsen, A.Bayer, H.K.Leiros. Screening and Design of Inhibitor Scaffolds For the Antibiotic Resistance Oxacillinase-48 (Oxa-48) Through Surface Plasmon Resonance Screening. J.Med.Chem. V. 59 5542 2016.
ISSN: ISSN 0022-2623
PubMed: 27165692
DOI: 10.1021/ACS.JMEDCHEM.6B00660