Chlorine in PDB 5dtt: Fragments Bound to the Oxa-48 Beta-Lactamase: Compound 3

All present enzymatic activity of Fragments Bound to the Oxa-48 Beta-Lactamase: Compound 3:
3.5.2.6;

The structure of Fragments Bound to the Oxa-48 Beta-Lactamase: Compound 3, PDB code: 5dtt 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)	45.96 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	88.371, 107.622, 124.553, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 24.6

The binding sites of Chlorine atom in the Fragments Bound to the Oxa-48 Beta-Lactamase: Compound 3 (pdb code 5dtt). 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 3, PDB code: 5dtt:
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 3


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 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:19.6 occ:1.00 HH12 A:ARG206 2.3 25.2 1.0 HH22 A:ARG206 2.4 26.0 1.0 NH1 A:ARG206 3.1 21.0 1.0 NH2 A:ARG206 3.1 21.7 1.0 HD22 A:LEU196 3.3 26.0 1.0 HA A:GLN193 3.3 25.5 1.0 CZ A:ARG206 3.5 21.2 1.0 HG3 A:GLN193 3.6 26.6 1.0 HH11 A:ARG206 3.8 25.2 1.0 HH21 A:ARG206 3.8 26.0 1.0 HB2 A:LEU196 3.9 24.9 1.0 HB2 A:GLN193 4.1 26.2 1.0 CD2 A:LEU196 4.2 21.7 1.0 CA A:GLN193 4.2 21.2 1.0 HD23 A:LEU196 4.4 26.0 1.0 CG A:GLN193 4.5 22.1 1.0 CB A:GLN193 4.5 21.8 1.0 O A:HOH577 4.6 30.8 1.0 HD13 A:LEU196 4.6 25.2 1.0 HD21 A:LEU196 4.7 26.0 1.0 CB A:LEU196 4.8 20.8 1.0 NE A:ARG206 4.8 20.9 1.0 O A:GLN193 4.8 20.9 1.0 HB3 A:LEU196 5.0 24.9 1.0 CG A:LEU196 5.0 21.1 1.0

Chlorine binding site 2 out of 2 in the Fragments Bound to the Oxa-48 Beta-Lactamase: Compound 3


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 3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:24.1 occ:1.00 HH12 B:ARG206 2.3 21.1 1.0 HH22 B:ARG206 2.4 22.2 1.0 O B:HOH592 3.0 24.3 1.0 NH1 B:ARG206 3.1 17.6 1.0 HD22 B:LEU196 3.1 24.7 1.0 NH2 B:ARG206 3.2 18.5 1.0 HA B:GLN193 3.3 20.2 1.0 HG3 B:GLN193 3.4 20.9 1.0 CZ B:ARG206 3.6 18.0 1.0 HH11 B:ARG206 3.8 21.1 1.0 HH21 B:ARG206 3.9 22.2 1.0 HB2 B:LEU196 4.1 25.8 1.0 CD2 B:LEU196 4.1 20.6 1.0 HB2 B:GLN193 4.2 20.5 1.0 CA B:GLN193 4.2 16.8 1.0 CG B:GLN193 4.3 17.4 1.0 HD13 B:LEU196 4.4 27.0 1.0 HD23 B:LEU196 4.4 24.7 1.0 CB B:GLN193 4.5 17.1 1.0 HD21 B:LEU196 4.5 24.7 1.0 HG2 B:GLN193 4.7 20.9 1.0 O B:HOH492 4.8 28.6 1.0 CB B:LEU196 4.9 21.5 1.0 NE B:ARG206 4.9 17.8 1.0 CG B:LEU196 4.9 21.1 1.0 O B:GLN193 5.0 16.8 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