Fluorine in PDB 8pg5: Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2731

The structure of Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2731, PDB code: 8pg5 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)	28.98 / 1.25
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.515, 67.992, 40.245, 90, 93.25, 90
R / Rfree (%)	11.7 / 14

The structure of Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2731 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 2731 (pdb code 8pg5). 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 2731, PDB code: 8pg5:
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 2731


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 2731 within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:20.3 occ:0.80 F29 A:YR8303 0.0 20.3 0.8 H211 A:YR8303 0.3 23.1 0.2 C21 A:YR8303 1.3 19.2 0.2 C28 A:YR8303 1.4 18.9 0.8 C20 A:YR8303 2.3 18.0 0.2 C30 A:YR8303 2.4 16.9 0.8 C22 A:YR8303 2.4 20.3 0.2 C22 A:YR8303 2.4 19.4 0.8 H232 A:YR8303 2.5 25.7 0.2 H201 A:YR8303 2.5 21.6 0.2 H301 A:YR8303 2.6 20.3 0.8 H232 A:YR8303 2.6 24.9 0.8 HB2 A:HIS240 2.6 14.2 1.0 H253 A:YR8303 2.6 27.2 0.2 H253 A:YR8303 2.7 26.6 0.8 C23 A:YR8303 2.9 21.4 0.2 C23 A:YR8303 2.9 20.7 0.8 O A:HOH460 3.0 11.4 0.5 H252 A:YR8303 3.1 26.6 0.8 HB3 A:HIS240 3.2 14.2 1.0 H252 A:YR8303 3.2 27.2 0.2 C25 A:YR8303 3.2 22.2 0.8 C25 A:YR8303 3.3 22.6 0.2 CB A:HIS240 3.3 11.8 1.0 C19 A:YR8303 3.6 17.0 0.2 C28 A:YR8303 3.6 20.1 0.2 O A:HOH531 3.6 9.4 0.7 C21 A:YR8303 3.6 18.3 0.8 C19 A:YR8303 3.7 15.5 0.8 HE1 A:HIS201 3.7 23.4 1.0 CG A:HIS240 3.7 11.6 1.0 S24 A:YR8303 3.7 23.0 0.2 S24 A:YR8303 3.8 22.6 0.8 H231 A:YR8303 3.8 25.7 0.2 H231 A:YR8303 3.9 24.9 0.8 C30 A:YR8303 4.1 18.4 0.2 CD2 A:HIS240 4.1 11.8 1.0 HD2 A:HIS240 4.2 14.2 1.0 C20 A:YR8303 4.2 16.7 0.8 H251 A:YR8303 4.3 27.2 0.2 H251 A:YR8303 4.3 26.6 0.8 CE1 A:HIS201 4.3 19.5 1.0 O A:HOH749 4.3 34.5 0.9 ND1 A:HIS201 4.3 18.0 1.0 HA2 A:GLY209 4.4 24.0 1.0 ND1 A:HIS240 4.4 12.2 1.0 O17 A:YR8303 4.5 15.2 0.2 HA3 A:GLY209 4.5 24.0 1.0 H211 A:YR8303 4.5 21.9 0.8 O26 A:YR8303 4.7 22.9 0.8 CA A:HIS240 4.7 10.5 1.0 HD1 A:HIS240 4.7 14.6 1.0 O A:HIS240 4.7 10.9 1.0 F29 A:YR8303 4.7 20.9 0.2 O27 A:YR8303 4.7 24.0 0.2 O17 A:YR8303 4.7 13.7 0.8 O A:HOH491 4.7 7.2 0.6 O27 A:YR8303 4.8 24.9 0.8 O26 A:YR8303 4.8 23.3 0.2 HD1 A:TYR67 4.8 17.1 1.0 C18 A:YR8303 4.8 15.3 0.2 C18 A:YR8303 4.9 13.3 0.8 C A:HIS240 4.9 10.2 1.0 C15 A:YR8303 4.9 14.4 0.2 CA A:GLY209 4.9 20.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2731


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 2731 within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:20.9 occ:0.20 F29 A:YR8303 0.0 20.9 0.2 H211 A:YR8303 0.3 21.9 0.8 C21 A:YR8303 1.4 18.3 0.8 C28 A:YR8303 1.4 20.1 0.2 C22 A:YR8303 2.3 19.4 0.8 C22 A:YR8303 2.4 20.3 0.2 C30 A:YR8303 2.4 18.4 0.2 C20 A:YR8303 2.4 16.7 0.8 H231 A:YR8303 2.4 24.9 0.8 H231 A:YR8303 2.4 25.7 0.2 H301 A:YR8303 2.6 22.1 0.2 H201 A:YR8303 2.6 20.0 0.8 C23 A:YR8303 2.8 20.7 0.8 HE1 A:TYR67 2.8 18.0 1.0 C23 A:YR8303 2.8 21.4 0.2 O A:HOH471 3.0 43.8 0.7 O26 A:YR8303 3.2 22.9 0.8 O A:HOH641 3.2 52.8 1.0 HA2 A:GLY209 3.3 24.0 1.0 O26 A:YR8303 3.4 23.3 0.2 C28 A:YR8303 3.6 18.9 0.8 C21 A:YR8303 3.6 19.2 0.2 C19 A:YR8303 3.6 15.5 0.8 C19 A:YR8303 3.6 17.0 0.2 CE1 A:TYR67 3.6 15.0 1.0 S24 A:YR8303 3.6 22.6 0.8 S24 A:YR8303 3.7 23.0 0.2 H232 A:YR8303 3.7 24.9 0.8 H232 A:YR8303 3.8 25.7 0.2 C30 A:YR8303 4.1 16.9 0.8 C20 A:YR8303 4.1 18.0 0.2 HD1 A:TYR67 4.2 17.1 1.0 CA A:GLY209 4.2 20.0 1.0 O A:HOH650 4.3 39.1 1.0 CD1 A:TYR67 4.4 14.2 1.0 H321 A:YR8303 4.4 16.7 0.8 H211 A:YR8303 4.5 23.1 0.2 H321 A:YR8303 4.5 19.1 0.2 OH A:TYR67 4.5 16.6 1.0 O A:HOH476 4.5 37.7 0.7 CZ A:TYR67 4.5 14.5 1.0 C A:GLY209 4.6 19.8 1.0 O27 A:YR8303 4.7 24.9 0.8 HA3 A:GLY209 4.7 24.0 1.0 F29 A:YR8303 4.7 20.3 0.8 O A:HOH749 4.7 34.5 0.9 H252 A:YR8303 4.7 26.6 0.8 H A:GLY209 4.8 25.4 1.0 H252 A:YR8303 4.8 27.2 0.2 O27 A:YR8303 4.8 24.0 0.2 C18 A:YR8303 4.9 13.3 0.8 C25 A:YR8303 4.9 22.2 0.8 C18 A:YR8303 4.9 15.3 0.2 C25 A:YR8303 5.0 22.6 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 2731 To Be Published.