Fluorine in PDB 8pga: Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2818

The structure of Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2818, PDB code: 8pga was solved by K.Calvopina, J.Brem, A.J.M.Farley, M.D.Allen, C.J.Schofield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.60 / 1.19
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.42, 67.93, 40.3, 90, 94.02, 90
R / Rfree (%)	12.7 / 14.6

The structure of Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2818 also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2818 (pdb code 8pga). 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 the Metallo-Beta-Lactamase VIM1 with 2818, PDB code: 8pga:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2818


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 Metallo-Beta-Lactamase VIM1 with 2818 within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:19.8 occ:0.75 F14 A:YLH303 0.0 19.8 0.8 H211 A:YLH303 0.3 22.5 0.2 C21 A:YLH303 1.3 18.7 0.2 C13 A:YLH303 1.4 16.4 0.8 C12 A:YLH303 2.3 14.5 0.8 C22 A:YLH303 2.3 18.5 0.2 C15 A:YLH303 2.4 19.0 0.2 C15 A:YLH303 2.4 16.1 0.8 H161 A:YLH303 2.5 25.6 0.2 H121 A:YLH303 2.5 17.4 0.8 H221 A:YLH303 2.6 22.2 0.2 H161 A:YLH303 2.6 20.0 0.8 HB2 A:HIS240 2.6 14.1 1.0 H182 A:YLH303 2.7 28.2 0.2 O A:HOH460 2.7 12.4 0.6 H183 A:YLH303 2.8 21.0 0.8 C16 A:YLH303 2.9 21.4 0.2 H181 A:YLH303 2.9 28.2 0.2 H182 A:YLH303 2.9 21.0 0.8 C16 A:YLH303 3.0 16.7 0.8 C18 A:YLH303 3.1 23.5 0.2 O A:HOH673 3.2 20.8 0.8 O A:HOH548 3.2 11.9 1.0 C18 A:YLH303 3.2 17.5 0.8 HD1 A:HIS201 3.3 20.0 0.2 CB A:HIS240 3.4 11.7 1.0 HB3 A:HIS240 3.4 14.1 1.0 HE1 A:HIS201 3.6 21.0 1.0 C11 A:YLH303 3.6 18.1 0.2 C11 A:YLH303 3.6 12.8 0.8 C21 A:YLH303 3.6 15.5 0.8 S17 A:YLH303 3.6 23.4 0.2 C13 A:YLH303 3.6 16.9 0.2 S17 A:YLH303 3.8 17.7 0.8 H162 A:YLH303 3.8 25.6 0.2 CG A:HIS240 3.9 11.8 1.0 H162 A:YLH303 3.9 20.0 0.8 ND1 A:HIS201 4.0 16.7 1.0 CE1 A:HIS201 4.1 17.5 1.0 C22 A:YLH303 4.1 14.8 0.8 C12 A:YLH303 4.1 17.6 0.2 H183 A:YLH303 4.1 28.2 0.2 O08 A:YLH303 4.2 18.0 0.2 H181 A:YLH303 4.3 21.0 0.8 HD2 A:HIS240 4.3 14.2 1.0 CD2 A:HIS240 4.3 11.9 1.0 O A:HIS240 4.4 11.3 1.0 O A:HOH527 4.5 11.0 0.9 H211 A:YLH303 4.5 18.6 0.8 HA3 A:GLY209 4.5 23.8 1.0 HA2 A:GLY209 4.6 23.8 1.0 O A:HOH757 4.6 23.3 0.6 O20 A:YLH303 4.6 23.6 0.2 CA A:HIS240 4.7 10.9 1.0 O08 A:YLH303 4.7 12.7 0.8 C10 A:YLH303 4.7 18.3 0.2 C10 A:YLH303 4.7 10.8 0.8 O19 A:YLH303 4.7 18.0 0.8 C A:HIS240 4.8 10.4 1.0 F14 A:YLH303 4.8 13.7 0.2 ND1 A:HIS240 4.8 12.4 1.0 O19 A:YLH303 4.8 23.6 0.2 C07 A:YLH303 4.8 18.1 0.2 O20 A:YLH303 4.8 18.1 0.8 O A:HOH456 4.9 10.6 0.6 HG2 A:GLU202 4.9 13.7 1.0 C07 A:YLH303 5.0 11.8 0.8

Fluorine binding site 2 out of 2 in the Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2818


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 the Metallo-Beta-Lactamase VIM1 with 2818 within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:13.7 occ:0.25 F14 A:YLH303 0.0 13.7 0.2 H211 A:YLH303 0.4 18.6 0.8 C13 A:YLH303 1.4 16.9 0.2 C21 A:YLH303 1.4 15.5 0.8 C15 A:YLH303 2.4 16.1 0.8 C22 A:YLH303 2.4 14.8 0.8 C15 A:YLH303 2.4 19.0 0.2 C12 A:YLH303 2.4 17.6 0.2 H162 A:YLH303 2.5 20.0 0.8 H162 A:YLH303 2.5 25.6 0.2 H221 A:YLH303 2.6 17.7 0.8 H121 A:YLH303 2.6 21.1 0.2 C16 A:YLH303 2.8 16.7 0.8 C16 A:YLH303 2.8 21.4 0.2 HE1 A:TYR67 3.0 17.0 1.0 O A:HOH727 3.1 38.2 0.8 O20 A:YLH303 3.2 23.6 0.2 O19 A:YLH303 3.3 18.0 0.8 O A:HOH650 3.4 23.9 0.5 HA2 A:GLY209 3.5 23.8 1.0 C13 A:YLH303 3.6 16.4 0.8 S17 A:YLH303 3.6 23.4 0.2 C11 A:YLH303 3.6 12.8 0.8 C21 A:YLH303 3.6 18.7 0.2 C11 A:YLH303 3.6 18.1 0.2 S17 A:YLH303 3.7 17.7 0.8 CE1 A:TYR67 3.8 14.2 1.0 H161 A:YLH303 3.8 20.0 0.8 H161 A:YLH303 3.8 25.6 0.2 C12 A:YLH303 4.1 14.5 0.8 C22 A:YLH303 4.1 18.5 0.2 HD1 A:TYR67 4.1 16.9 1.0 O A:HOH663 4.3 25.5 0.8 H241 A:YLH303 4.4 13.6 0.8 O A:HOH757 4.4 23.3 0.6 CD1 A:TYR67 4.4 14.1 1.0 H241 A:YLH303 4.4 22.7 0.2 CA A:GLY209 4.4 19.8 1.0 H211 A:YLH303 4.5 22.5 0.2 O19 A:YLH303 4.6 23.6 0.2 O A:HOH483 4.6 25.9 0.6 CZ A:TYR67 4.7 13.8 1.0 OH A:TYR67 4.7 14.9 1.0 H183 A:YLH303 4.7 21.0 0.8 F14 A:YLH303 4.8 19.8 0.8 H182 A:YLH303 4.8 28.2 0.2 C10 A:YLH303 4.8 10.8 0.8 C10 A:YLH303 4.8 18.3 0.2 O20 A:YLH303 4.8 18.1 0.8 HA3 A:GLY209 4.8 23.8 1.0 C A:GLY209 4.8 18.8 1.0 C18 A:YLH303 5.0 17.5 0.8 C18 A:YLH303 5.0 23.5 0.2

K.Calvopina, J.Brem, A.J.M.Farley, M.D.Allen, C.J.Schofield. Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2818 To Be Published.