Fluorine in PDB 7ovf: Crystal Structure of the Vim-2 Acquired Metallo-Beta-Lactamase in Complex with Compound 8 (Jmv-7207)

The structure of Crystal Structure of the Vim-2 Acquired Metallo-Beta-Lactamase in Complex with Compound 8 (Jmv-7207), PDB code: 7ovf was solved by G.Tassone, M.Benvenuti, F.Verdirosa, F.Sannio, F.Marcoccia, J.D.Docquier, C.Pozzi, S.Mangani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.57 / 1.90
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	67.967, 78.069, 79.114, 90, 90, 90
R / Rfree (%)	18.4 / 26.3

The structure of Crystal Structure of the Vim-2 Acquired Metallo-Beta-Lactamase in Complex with Compound 8 (Jmv-7207) also contains other interesting chemical elements:

Zinc

(Zn)

3 atoms

The binding sites of Fluorine atom in the Crystal Structure of the Vim-2 Acquired Metallo-Beta-Lactamase in Complex with Compound 8 (Jmv-7207) (pdb code 7ovf). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of the Vim-2 Acquired Metallo-Beta-Lactamase in Complex with Compound 8 (Jmv-7207), PDB code: 7ovf:

Fluorine binding site 1 out of 1 in the Crystal Structure of the Vim-2 Acquired Metallo-Beta-Lactamase in Complex with Compound 8 (Jmv-7207)


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 the Vim-2 Acquired Metallo-Beta-Lactamase in Complex with Compound 8 (Jmv-7207) within 5.0Å range: probe atom residue distance (Å) B Occ A:F306 b:60.6 occ:0.60 FAW A:1TH306 0.0 60.6 0.6 CAT A:1TH306 1.3 57.3 0.6 CAS A:1TH306 2.3 58.3 0.6 CAU A:1TH306 2.3 59.8 0.6 NH1 A:ARG205 2.9 67.5 1.0 O A:HOH412 3.0 37.5 1.0 CZ A:ARG205 3.5 54.5 1.0 CD A:ARG205 3.5 50.0 1.0 CAR A:1TH306 3.5 61.3 0.6 CAV A:1TH306 3.6 57.4 0.6 NE A:ARG205 3.7 62.2 1.0 CAQ A:1TH306 4.0 58.8 0.6 CE1 A:TYR67 4.1 46.5 1.0 CD1 A:TYR67 4.2 42.7 1.0 NH2 A:ARG205 4.4 62.4 1.0 CG A:ARG205 4.5 40.5 1.0 CB A:ARG205 4.6 34.0 1.0 O A:HOH465 4.8 63.3 1.0 OE2 A:GLU202 4.9 36.7 1.0

A.Legru, F.Verdirosa, J.F.Hernandez, G.Tassone, F.Sannio, M.Benvenuti, P.A.Conde, G.Bossis, C.A.Thomas, M.W.Crowder, M.Dillenberger, K.Becker, C.Pozzi, S.Mangani, J.D.Docquier, L.Gavara. 1,2,4-Triazole-3-Thione Compounds with A 4-Ethyl Alkyl/Aryl Sulfide Substituent Are Broad-Spectrum Metallo-Beta-Lactamase Inhibitors with Re-Sensitization Activity. Eur.J.Med.Chem. V. 226 13873 2021.
ISSN: ISSN 0223-5234
PubMed: 34626878
DOI: 10.1016/J.EJMECH.2021.113873