Fluorine in PDB 8pgg: Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2954

The structure of Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2954, PDB code: 8pgg 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)	39.82 / 1.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	38.67, 67.15, 39.82, 90, 90.29, 90
R / Rfree (%)	12.1 / 15.2

The structure of Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2954 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 2954 (pdb code 8pgg). 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 2954, PDB code: 8pgg:
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 2954


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 2954 within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:20.3 occ:0.78 F28 A:YU3303 0.0 20.3 0.8 H201 A:YU3303 0.3 21.1 0.2 C20 A:YU3303 1.3 17.5 0.2 C27 A:YU3303 1.4 15.8 0.8 H241 A:YU3303 2.3 23.6 0.2 C19 A:YU3303 2.3 17.8 0.2 C21 A:YU3303 2.4 16.6 0.8 C29 A:YU3303 2.4 14.0 0.8 C21 A:YU3303 2.4 17.6 0.2 H221 A:YU3303 2.4 20.9 0.8 H191 A:YU3303 2.6 21.4 0.2 H221 A:YU3303 2.6 22.6 0.2 H242 A:YU3303 2.6 21.3 0.8 H291 A:YU3303 2.6 16.8 0.8 O A:HOH475 2.7 17.2 0.8 HB2 A:HIS240 2.7 14.9 1.0 C22 A:YU3303 2.8 17.4 0.8 C22 A:YU3303 2.9 18.8 0.2 H241 A:YU3303 2.9 21.3 0.8 H243 A:YU3303 3.0 23.6 0.2 C24 A:YU3303 3.0 19.6 0.2 C24 A:YU3303 3.1 17.8 0.8 O A:HOH659 3.2 19.8 0.9 O A:HOH512 3.3 12.3 0.9 HB3 A:HIS240 3.4 14.9 1.0 CB A:HIS240 3.5 12.4 1.0 HD1 A:HIS201 3.5 21.3 1.0 S23 A:YU3303 3.6 19.6 0.2 HE1 A:HIS201 3.6 23.0 1.0 C18 A:YU3303 3.6 17.7 0.2 C20 A:YU3303 3.6 16.5 0.8 C27 A:YU3303 3.6 15.8 0.2 C18 A:YU3303 3.6 12.5 0.8 S23 A:YU3303 3.7 18.0 0.8 H222 A:YU3303 3.8 20.9 0.8 H222 A:YU3303 3.9 22.6 0.2 CG A:HIS240 4.0 11.9 1.0 H242 A:YU3303 4.0 23.6 0.2 ND1 A:HIS201 4.1 17.8 1.0 C29 A:YU3303 4.1 16.9 0.2 C19 A:YU3303 4.1 13.7 0.8 CE1 A:HIS201 4.1 19.2 1.0 H243 A:YU3303 4.2 21.3 0.8 HD2 A:HIS240 4.4 14.3 1.0 HA2 A:GLY209 4.4 17.4 1.0 CD2 A:HIS240 4.4 11.9 1.0 HA3 A:GLY209 4.5 17.4 1.0 H201 A:YU3303 4.5 19.8 0.8 O15 A:YU3303 4.5 17.9 0.2 O A:HOH710 4.5 23.8 0.7 O25 A:YU3303 4.5 19.4 0.2 O A:HIS240 4.5 13.1 1.0 O26 A:YU3303 4.6 18.1 0.8 O25 A:YU3303 4.7 21.0 0.8 O26 A:YU3303 4.7 20.1 0.2 O15 A:YU3303 4.7 11.4 0.8 O A:HOH473 4.7 10.0 0.8 CA A:HIS240 4.8 12.2 1.0 F28 A:YU3303 4.8 11.6 0.2 ND1 A:HIS240 4.8 12.1 1.0 C17 A:YU3303 4.8 18.4 0.2 C A:HIS240 4.9 12.6 1.0 C17 A:YU3303 4.9 11.7 0.8 CA A:GLY209 4.9 14.5 1.0 C14 A:YU3303 5.0 18.0 0.2

Fluorine binding site 2 out of 2 in the Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2954


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 2954 within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:11.6 occ:0.22 F28 A:YU3303 0.0 11.6 0.2 H201 A:YU3303 0.3 19.8 0.8 C27 A:YU3303 1.4 15.8 0.2 C20 A:YU3303 1.4 16.5 0.8 C19 A:YU3303 2.4 13.7 0.8 C21 A:YU3303 2.4 17.6 0.2 C29 A:YU3303 2.4 16.9 0.2 C21 A:YU3303 2.4 16.6 0.8 H222 A:YU3303 2.4 22.6 0.2 H222 A:YU3303 2.6 20.9 0.8 H191 A:YU3303 2.6 16.4 0.8 H291 A:YU3303 2.6 20.2 0.2 C22 A:YU3303 2.8 18.8 0.2 O A:HOH679 2.8 38.8 0.6 HE1 A:TYR67 2.9 17.6 1.0 C22 A:YU3303 2.9 17.4 0.8 O A:HOH494 3.1 32.8 0.6 O26 A:YU3303 3.2 18.1 0.8 HA2 A:GLY209 3.2 17.4 1.0 O26 A:YU3303 3.4 20.1 0.2 O A:HOH712 3.6 40.9 0.8 C18 A:YU3303 3.6 12.5 0.8 C20 A:YU3303 3.6 17.5 0.2 C27 A:YU3303 3.6 15.8 0.8 C18 A:YU3303 3.6 17.7 0.2 CE1 A:TYR67 3.7 14.6 1.0 S23 A:YU3303 3.7 18.0 0.8 S23 A:YU3303 3.8 19.6 0.2 H221 A:YU3303 3.8 22.6 0.2 H221 A:YU3303 3.9 20.9 0.8 C19 A:YU3303 4.1 17.8 0.2 C29 A:YU3303 4.1 14.0 0.8 HD1 A:TYR67 4.2 16.9 1.0 CA A:GLY209 4.2 14.5 1.0 CD1 A:TYR67 4.4 14.1 1.0 H311 A:YU3303 4.4 15.5 0.8 H311 A:YU3303 4.5 23.7 0.2 H201 A:YU3303 4.5 21.1 0.2 H A:GLY209 4.5 19.7 1.0 OH A:TYR67 4.6 16.6 1.0 CZ A:TYR67 4.6 15.2 1.0 O A:HOH710 4.7 23.8 0.7 C A:GLY209 4.7 14.8 1.0 H243 A:YU3303 4.7 23.6 0.2 HA3 A:GLY209 4.7 17.4 1.0 O25 A:YU3303 4.7 21.0 0.8 H241 A:YU3303 4.7 21.3 0.8 F28 A:YU3303 4.8 20.3 0.8 O25 A:YU3303 4.8 19.4 0.2 O A:HOH587 4.9 41.2 0.8 C17 A:YU3303 4.9 11.7 0.8 N A:GLY209 4.9 16.4 1.0 C24 A:YU3303 4.9 19.6 0.2 C17 A:YU3303 4.9 18.4 0.2 C24 A:YU3303 4.9 17.8 0.8 HG A:SER207 5.0 32.1 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 2954 To Be Published.