Chlorine in PDB 6v1o: Structure of Oxa-48 Bound to QPX7728 at 1.80 A

All present enzymatic activity of Structure of Oxa-48 Bound to QPX7728 at 1.80 A:
3.5.2.6;

The structure of Structure of Oxa-48 Bound to QPX7728 at 1.80 A, PDB code: 6v1o was solved by O.A.Pemberton, Y.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.85 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.440, 105.550, 94.403, 90.00, 107.92, 90.00
R / Rfree (%)	15.8 / 22.4

The structure of Structure of Oxa-48 Bound to QPX7728 at 1.80 A also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Magnesium	(Mg)	8 atoms

The binding sites of Chlorine atom in the Structure of Oxa-48 Bound to QPX7728 at 1.80 A (pdb code 6v1o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Oxa-48 Bound to QPX7728 at 1.80 A, PDB code: 6v1o:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Oxa-48 Bound to QPX7728 at 1.80 A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Oxa-48 Bound to QPX7728 at 1.80 A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:11.3 occ:1.00 O A:HOH666 3.1 26.9 1.0 O B:HOH665 3.1 30.0 1.0 NH2 B:ARG206 3.2 5.1 1.0 NH1 B:ARG206 3.2 5.2 1.0 NH2 A:ARG206 3.2 4.5 1.0 NH1 A:ARG206 3.2 5.7 1.0 CZ B:ARG206 3.6 4.9 1.0 CZ A:ARG206 3.7 4.3 1.0 CD2 B:LEU196 4.2 6.4 1.0 CA A:GLN193 4.2 5.8 1.0 CG A:GLN193 4.3 5.8 1.0 CD2 A:LEU196 4.3 7.1 1.0 CA B:GLN193 4.4 6.2 1.0 CB A:GLN193 4.4 6.0 1.0 CG B:GLN193 4.5 5.9 1.0 CB B:GLN193 4.6 5.1 1.0 CB A:LEU196 4.8 6.4 1.0 CB B:LEU196 4.8 4.8 1.0 O A:GLN193 4.9 7.1 1.0 NE B:ARG206 4.9 5.4 1.0 NE A:ARG206 5.0 4.5 1.0 CG B:LEU196 5.0 5.4 1.0

Chlorine binding site 2 out of 2 in the Structure of Oxa-48 Bound to QPX7728 at 1.80 A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Oxa-48 Bound to QPX7728 at 1.80 A within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl303 b:16.0 occ:1.00 NH2 D:ARG206 3.1 11.8 1.0 O D:HOH652 3.1 30.4 1.0 NH1 D:ARG206 3.2 9.3 1.0 NH2 C:ARG206 3.2 9.5 1.0 NH1 C:ARG206 3.3 10.9 1.0 CZ D:ARG206 3.6 10.4 1.0 CZ C:ARG206 3.7 11.1 1.0 CD2 C:LEU196 4.2 9.5 1.0 CD2 D:LEU196 4.2 9.0 1.0 CA D:GLN193 4.4 8.4 1.0 CA C:GLN193 4.4 10.4 1.0 CG C:GLN193 4.4 12.5 1.0 CG D:GLN193 4.4 8.6 1.0 CB D:GLN193 4.6 8.7 1.0 CB C:GLN193 4.6 11.1 1.0 CB C:LEU196 4.9 9.5 1.0 NE D:ARG206 4.9 10.1 1.0 CB D:LEU196 4.9 8.6 1.0 CG D:LEU196 5.0 8.4 1.0

S.J.Hecker, K.R.Reddy, O.Lomovskaya, D.C.Griffith, D.Rubio-Aparicio, K.Nelson, R.Tsivkovski, D.Sun, M.Sabet, Z.Tarazi, J.Parkinson, M.Totrov, S.H.Boyer, T.W.Glinka, O.A.Pemberton, Y.Chen, M.N.Dudley. Discovery of Cyclic Boronic Acid QPX7728, An Ultra-Broad-Spectrum Inhibitor of Serine and Metallo Beta-Lactamases. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32150407
DOI: 10.1021/ACS.JMEDCHEM.9B01976