Fluorine in PDB 8pg3: Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2729

The structure of Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2729, PDB code: 8pg3 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)	34.63 / 1.26
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.52, 67.96, 40.34, 90, 93.78, 90
R / Rfree (%)	14.1 / 15.4

The structure of Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2729 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 2729 (pdb code 8pg3). 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 2729, PDB code: 8pg3:
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 2729


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 2729 within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:20.1 occ:0.54 F14 A:YL9303 0.0 20.1 0.5 H211 A:YL9303 0.4 24.1 0.5 C13 A:YL9303 1.4 20.1 0.5 C21 A:YL9303 1.4 20.1 0.5 C22 A:YL9303 2.3 20.1 0.5 C12 A:YL9303 2.4 20.1 0.5 H181 A:YL9303 2.4 24.1 0.5 C15 A:YL9303 2.4 20.1 0.5 C15 A:YL9303 2.4 20.1 0.5 H221 A:YL9303 2.5 24.1 0.5 H121 A:YL9303 2.6 24.1 0.5 O A:HOH460 2.6 13.8 0.5 H162 A:YL9303 2.6 24.1 0.5 HB2 A:HIS240 2.6 15.3 1.0 H182 A:YL9303 2.7 24.1 0.5 H162 A:YL9303 2.7 24.1 0.5 H181 A:YL9303 2.7 24.1 0.5 C18 A:YL9303 2.9 20.1 0.5 C16 A:YL9303 3.0 20.1 0.5 C16 A:YL9303 3.0 20.1 0.5 H182 A:YL9303 3.0 24.1 0.5 O A:HOH666 3.2 23.0 0.8 O A:HOH532 3.2 12.1 0.8 C18 A:YL9303 3.2 20.1 0.5 CB A:HIS240 3.4 12.8 1.0 HB3 A:HIS240 3.4 15.3 1.0 HE1 A:HIS201 3.6 24.0 1.0 C11 A:YL9303 3.6 20.1 0.5 S17 A:YL9303 3.6 20.1 0.5 C11 A:YL9303 3.7 20.1 0.5 C13 A:YL9303 3.7 20.1 0.5 C21 A:YL9303 3.7 20.1 0.5 S17 A:YL9303 3.9 20.1 0.5 H183 A:YL9303 3.9 24.1 0.5 CG A:HIS240 3.9 12.9 1.0 H161 A:YL9303 3.9 24.1 0.5 ND1 A:HIS201 4.0 17.9 1.0 H161 A:YL9303 4.0 24.1 0.5 CE1 A:HIS201 4.1 20.0 1.0 C12 A:YL9303 4.1 20.1 0.5 C22 A:YL9303 4.2 20.1 0.5 H183 A:YL9303 4.3 24.1 0.5 HD2 A:HIS240 4.3 15.0 1.0 CD2 A:HIS240 4.4 12.5 1.0 O A:HIS240 4.4 12.8 1.0 HA2 A:GLY209 4.4 26.7 1.0 HA3 A:GLY209 4.5 26.7 1.0 O A:HOH734 4.5 26.5 0.8 O A:HOH507 4.5 9.8 0.7 O20 A:YL9303 4.6 20.1 0.5 H211 A:YL9303 4.6 24.1 0.5 O08 A:YL9303 4.6 20.1 0.5 O08 A:YL9303 4.7 20.1 0.5 CA A:HIS240 4.7 11.9 1.0 C A:HIS240 4.7 12.4 1.0 O19 A:YL9303 4.8 20.1 0.5 ND1 A:HIS240 4.8 13.5 1.0 F14 A:YL9303 4.8 20.1 0.5 O20 A:YL9303 4.8 20.1 0.5 C10 A:YL9303 4.8 20.1 0.5 C10 A:YL9303 4.9 20.1 0.5 CA A:GLY209 4.9 22.3 1.0 HG2 A:GLU202 4.9 17.0 1.0 O19 A:YL9303 5.0 20.1 0.5 C07 A:YL9303 5.0 20.1 0.5

Fluorine binding site 2 out of 2 in the Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2729


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 2729 within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:20.1 occ:0.46 F14 A:YL9303 0.0 20.1 0.5 H211 A:YL9303 0.7 24.1 0.5 C13 A:YL9303 1.4 20.1 0.5 C21 A:YL9303 1.5 20.1 0.5 H161 A:YL9303 2.4 24.1 0.5 C12 A:YL9303 2.4 20.1 0.5 C15 A:YL9303 2.4 20.1 0.5 C15 A:YL9303 2.4 20.1 0.5 C22 A:YL9303 2.5 20.1 0.5 H161 A:YL9303 2.6 24.1 0.5 H121 A:YL9303 2.6 24.1 0.5 H221 A:YL9303 2.8 24.1 0.5 HE1 A:TYR67 2.8 19.0 1.0 C16 A:YL9303 2.8 20.1 0.5 C16 A:YL9303 2.9 20.1 0.5 O20 A:YL9303 3.1 20.1 0.5 O A:HOH620 3.3 24.4 0.4 O A:HOH593 3.3 49.4 1.0 HA2 A:GLY209 3.6 26.7 1.0 CE1 A:TYR67 3.6 15.8 1.0 O20 A:YL9303 3.6 20.1 0.5 C21 A:YL9303 3.6 20.1 0.5 C11 A:YL9303 3.7 20.1 0.5 S17 A:YL9303 3.7 20.1 0.5 C13 A:YL9303 3.7 20.1 0.5 C11 A:YL9303 3.7 20.1 0.5 H162 A:YL9303 3.7 24.1 0.5 H162 A:YL9303 3.9 24.1 0.5 S17 A:YL9303 3.9 20.1 0.5 HD1 A:TYR67 3.9 19.0 1.0 O A:HOH734 4.1 26.5 0.8 C22 A:YL9303 4.1 20.1 0.5 C12 A:YL9303 4.2 20.1 0.5 CD1 A:TYR67 4.2 15.8 1.0 H241 A:YL9303 4.4 24.1 0.5 H241 A:YL9303 4.4 24.1 0.5 CA A:GLY209 4.5 22.3 1.0 H211 A:YL9303 4.5 24.1 0.5 CZ A:TYR67 4.5 15.6 1.0 O A:HOH665 4.6 26.6 0.9 O A:HOH524 4.6 32.7 0.9 OH A:TYR67 4.6 17.3 1.0 H181 A:YL9303 4.6 24.1 0.5 O19 A:YL9303 4.7 20.1 0.5 F14 A:YL9303 4.8 20.1 0.5 C18 A:YL9303 4.9 20.1 0.5 C A:GLY209 4.9 21.9 1.0 O19 A:YL9303 4.9 20.1 0.5 H181 A:YL9303 4.9 24.1 0.5 HA3 A:GLY209 4.9 26.7 1.0 C10 A:YL9303 5.0 20.1 0.5 C10 A:YL9303 5.0 20.1 0.5

K.Calvopina, J.Brem, A.J.M.Farley, M.D.Allen, C.J.Schofield. Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2729 To Be Published.