Fluorine in PDB 6vhs: Crystal Structure of Ctx-M-14 in Complex with Beta-Lactamase Inhibitor ETX1317

All present enzymatic activity of Crystal Structure of Ctx-M-14 in Complex with Beta-Lactamase Inhibitor ETX1317:
3.5.2.6;

The structure of Crystal Structure of Ctx-M-14 in Complex with Beta-Lactamase Inhibitor ETX1317, PDB code: 6vhs was solved by M.D.Sacco, Y.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.52 / 1.28
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.250, 106.920, 47.870, 90.00, 101.81, 90.00
R / Rfree (%)	12.9 / 14.9

The binding sites of Fluorine atom in the Crystal Structure of Ctx-M-14 in Complex with Beta-Lactamase Inhibitor ETX1317 (pdb code 6vhs). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Ctx-M-14 in Complex with Beta-Lactamase Inhibitor ETX1317, PDB code: 6vhs:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Ctx-M-14 in Complex with Beta-Lactamase Inhibitor ETX1317


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Ctx-M-14 in Complex with Beta-Lactamase Inhibitor ETX1317 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:16.3 occ:1.00 F A:X57301 0.0 16.3 1.0 C6 A:X57301 1.3 17.5 1.0 O2 A:X57301 2.2 19.0 1.0 C7 A:X57301 2.3 17.7 1.0 O3 A:X57301 2.6 13.8 1.0 OG1 A:THR235 2.7 6.2 1.0 N1 A:X57301 2.7 17.1 1.0 CB A:SER130 3.3 6.2 1.0 OG A:SER130 3.3 6.8 1.0 O4 A:X57301 3.4 15.8 1.0 OG1 A:THR216 3.5 5.8 1.0 NZ A:LYS234 3.6 5.0 1.0 CG2 A:THR216 3.7 6.5 1.0 O A:HOH414 3.7 27.1 1.0 CB A:THR216 3.7 5.1 1.0 O A:HOH503 3.8 15.0 1.0 CB A:THR235 4.1 4.6 1.0 O A:THR235 4.1 4.0 1.0 C4 A:X57301 4.1 14.5 1.0 O A:HOH772 4.2 20.1 1.0 C A:THR235 4.3 3.4 1.0 O A:HOH645 4.4 14.4 1.0 CA A:THR235 4.7 3.7 1.0 CA A:SER130 4.7 5.8 1.0 N A:GLY236 4.8 3.6 1.0 CB A:SER70 4.9 30.0 1.0 OG A:SER70 4.9 30.0 1.0 C5 A:X57301 4.9 12.3 1.0 O A:HOH484 4.9 13.9 1.0 N A:THR235 5.0 3.1 1.0 CA A:GLY236 5.0 4.4 1.0 C3 A:X57301 5.0 14.3 1.0 C A:X57301 5.0 13.1 1.0 CE A:LYS234 5.0 4.9 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Ctx-M-14 in Complex with Beta-Lactamase Inhibitor ETX1317


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Ctx-M-14 in Complex with Beta-Lactamase Inhibitor ETX1317 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:19.9 occ:1.00 F B:X57301 0.0 19.9 1.0 C6 B:X57301 1.3 19.2 1.0 O2 B:X57301 2.2 19.9 1.0 C7 B:X57301 2.3 20.1 1.0 O3 B:X57301 2.6 16.9 1.0 N1 B:X57301 2.7 18.7 1.0 OG1 B:THR235 2.7 6.9 1.0 CB B:SER130 3.2 6.7 1.0 OG B:SER130 3.3 7.1 1.0 O4 B:X57301 3.4 19.5 1.0 O B:HOH410 3.5 26.3 1.0 OG1 B:THR216 3.6 6.2 1.0 NZ B:LYS234 3.6 5.4 1.0 CG2 B:THR216 3.7 6.3 1.0 CB B:THR216 3.7 5.2 1.0 O B:HOH509 3.8 14.4 1.0 O B:HOH526 4.0 22.7 1.0 CB B:THR235 4.0 5.3 1.0 O B:THR235 4.1 5.2 1.0 C4 B:X57301 4.1 17.0 1.0 C B:THR235 4.3 4.2 1.0 NH2 B:ARG276 4.4 8.2 0.5 CA B:SER130 4.7 6.1 1.0 CA B:THR235 4.7 4.5 1.0 N B:GLY236 4.8 4.5 1.0 CB B:SER70 4.9 30.0 1.0 C3 B:X57301 4.9 17.9 1.0 CA B:GLY236 5.0 4.8 1.0 C B:X57301 5.0 19.1 1.0 N B:THR235 5.0 3.8 1.0 OG B:SER70 5.0 30.0 1.0 C5 B:X57301 5.0 14.1 1.0

T.F.Durand-Reville, J.Comita-Prevoir, J.Zhang, X.Wu, T.L.May-Dracka, J.A.C.Romero, F.Wu, A.Chen, A.B.Shapiro, N.M.Carter, S.M.Mcleod, R.A.Giacobbe, J.C.Verheijen, S.D.Lahiri, M.D.Sacco, Y.Chen, J.P.O'donnell, A.A.Miller, J.P.Mueller, R.A.Tommasi. Discovery of An Orally Available Diazabicyclooctane Inhibitor (ETX0282) of Class A, C, and D Serine Beta-Lactamases. J.Med.Chem. V. 63 12511 2020.
ISSN: ISSN 0022-2623
PubMed: 32658473
DOI: 10.1021/ACS.JMEDCHEM.0C00579