Fluorine in PDB 5le1: Vim-2 Metallo-Beta-Lactamase in Complex with 2-(2-Chloro-6- Fluorobenzyl)-3-Oxoisoindoline-4-Carboxylic Acid (Compound 16)

The structure of Vim-2 Metallo-Beta-Lactamase in Complex with 2-(2-Chloro-6- Fluorobenzyl)-3-Oxoisoindoline-4-Carboxylic Acid (Compound 16), PDB code: 5le1 was solved by G.-B.Li, J.Brem, M.A.Mcdonough, C.J.Schofield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.02 / 1.40
Space group	P 21 2 21
Cell size a, b, c (Å), α, β, γ (°)	45.171, 60.720, 97.911, 90.00, 90.00, 90.00
R / Rfree (%)	13.2 / 15.4

The structure of Vim-2 Metallo-Beta-Lactamase in Complex with 2-(2-Chloro-6- Fluorobenzyl)-3-Oxoisoindoline-4-Carboxylic Acid (Compound 16) also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Zinc	(Zn)	2 atoms

The binding sites of Fluorine atom in the Vim-2 Metallo-Beta-Lactamase in Complex with 2-(2-Chloro-6- Fluorobenzyl)-3-Oxoisoindoline-4-Carboxylic Acid (Compound 16) (pdb code 5le1). 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 Vim-2 Metallo-Beta-Lactamase in Complex with 2-(2-Chloro-6- Fluorobenzyl)-3-Oxoisoindoline-4-Carboxylic Acid (Compound 16), PDB code: 5le1:

Fluorine binding site 1 out of 1 in the Vim-2 Metallo-Beta-Lactamase in Complex with 2-(2-Chloro-6- Fluorobenzyl)-3-Oxoisoindoline-4-Carboxylic Acid (Compound 16)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Vim-2 Metallo-Beta-Lactamase in Complex with 2-(2-Chloro-6- Fluorobenzyl)-3-Oxoisoindoline-4-Carboxylic Acid (Compound 16) within 5.0Å range: probe atom residue distance (Å) B Occ A:F503 b:21.9 occ:1.00 F21 A:6UW503 0.0 21.9 1.0 C20 A:6UW503 1.3 25.4 1.0 C15 A:6UW503 2.3 19.0 1.0 C19 A:6UW503 2.4 29.8 1.0 C14 A:6UW503 2.8 18.4 1.0 ND2 A:ASN210 2.9 24.4 1.0 O A:HOH654 3.0 25.9 1.0 N12 A:6UW503 3.5 14.7 1.0 C16 A:6UW503 3.6 18.5 1.0 O11 A:6UW503 3.6 19.2 1.0 C18 A:6UW503 3.6 28.2 1.0 O A:HOH794 3.7 24.1 1.0 CG A:ASN210 3.8 22.9 1.0 C10 A:6UW503 3.9 16.6 1.0 CZ A:PHE62 3.9 29.9 1.0 CE1 A:PHE62 4.0 26.1 1.0 O A:HOH907 4.0 48.1 1.0 C17 A:6UW503 4.1 25.0 1.0 O A:HOH931 4.3 54.3 1.0 O A:HOH781 4.5 46.7 1.0 OD1 A:ASN210 4.5 24.7 1.0 CE1 A:HIS116 4.6 15.0 1.0 CB A:ASN210 4.6 19.8 1.0 C13 A:6UW503 4.6 16.3 1.0 ND1 A:HIS116 4.7 13.1 1.0 NE2 A:HIS116 4.8 15.7 1.0 CG A:HIS116 4.9 12.4 1.0 CD2 A:HIS116 5.0 13.7 1.0

G.B.Li, M.I.Abboud, J.Brem, H.Someya, C.T.Lohans, S.Y.Yang, J.Spencer, D.W.Wareham, M.A.Mcdonough, C.J.Schofield. uc(Nmr)-Filtered Virtual Screening Leads to Non-Metal Chelating Metallo-Beta-Lactamase Inhibitors. Chem Sci V. 8 928 2017.
ISSN: ISSN 2041-6520
PubMed: 28451231
DOI: 10.1039/C6SC04524C