Fluorine in PDB 8pa7: Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2546

The structure of Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2546, PDB code: 8pa7 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)	39.48 / 1.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.56, 68.11, 40.3, 90, 93.62, 90
R / Rfree (%)	11.8 / 13.2

The structure of Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2546 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 2546 (pdb code 8pa7). 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 2546, PDB code: 8pa7:
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 2546


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 2546 within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:20.2 occ:0.44 F25 A:XMN303 0.0 20.2 0.4 F25 A:XMN303 0.0 20.2 0.6 C24 A:XMN303 1.4 16.4 0.6 C24 A:XMN303 1.4 16.4 0.4 C26 A:XMN303 2.3 13.8 0.6 C26 A:XMN303 2.3 13.8 0.4 C15 A:XMN303 2.4 16.3 0.6 C15 A:XMN303 2.4 16.3 0.4 H261 A:XMN303 2.6 16.6 0.6 H261 A:XMN303 2.6 16.6 0.4 H162 A:XMN303 2.6 24.1 0.6 H162 A:XMN303 2.6 24.2 0.4 C16 A:XMN303 2.8 20.1 0.6 O19 A:XMN303 2.9 30.0 0.4 C16 A:XMN303 2.9 20.1 0.4 HB2 A:HIS240 3.0 12.2 1.0 H161 A:XMN303 3.0 24.1 0.6 C18 A:XMN303 3.3 28.8 0.4 N17 A:XMN303 3.3 26.1 0.4 HE1 A:HIS201 3.4 17.4 0.6 O A:HOH521 3.4 15.8 0.5 O A:HOH504 3.5 15.1 0.6 HD1 A:HIS201 3.5 16.0 0.6 HB3 A:HIS240 3.5 12.2 1.0 C12 A:XMN303 3.6 12.4 0.6 C14 A:XMN303 3.6 15.0 0.6 C12 A:XMN303 3.6 12.4 0.4 CB A:HIS240 3.6 10.2 1.0 C14 A:XMN303 3.6 15.0 0.4 O A:HOH509 3.7 10.3 0.8 H161 A:XMN303 3.9 24.2 0.4 CE1 A:HIS201 4.0 14.5 0.6 H212 A:XMN303 4.0 38.0 0.4 ND1 A:HIS201 4.1 13.4 0.6 C13 A:XMN303 4.1 13.0 0.6 C13 A:XMN303 4.1 13.0 0.4 H171 A:XMN303 4.1 31.3 0.4 CG A:HIS240 4.1 9.4 1.0 HA2 A:GLY209 4.2 18.5 1.0 N17 A:XMN303 4.2 26.0 0.6 HA3 A:GLY209 4.3 18.5 1.0 HD2 A:HIS240 4.4 11.4 1.0 C20 A:XMN303 4.5 30.7 0.4 CD2 A:HIS240 4.5 9.5 1.0 H141 A:XMN303 4.5 18.1 0.6 H141 A:XMN303 4.5 18.1 0.4 O10 A:XMN303 4.6 11.2 0.4 O A:HOH401 4.7 31.7 0.7 O19 A:XMN303 4.7 30.0 0.6 N21 A:XMN303 4.7 31.7 0.4 O10 A:XMN303 4.7 11.3 0.6 CA A:GLY209 4.7 15.4 1.0 H201 A:XMN303 4.7 36.9 0.4 C11 A:XMN303 4.8 11.2 0.6 C11 A:XMN303 4.8 11.2 0.4 O A:HIS240 4.9 10.4 1.0 H171 A:XMN303 4.9 31.2 0.6 ND1 A:HIS240 4.9 10.1 1.0 HD1 A:TYR67 4.9 14.5 1.0 C18 A:XMN303 4.9 28.8 0.6 O A:HOH469 5.0 8.7 0.7 HD2 A:HIS201 5.0 18.2 0.4 H211 A:XMN303 5.0 38.0 0.4 CA A:HIS240 5.0 10.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2546


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 2546 within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:20.2 occ:0.56 F25 A:XMN303 0.0 20.2 0.6 F25 A:XMN303 0.0 20.2 0.4 C24 A:XMN303 1.4 16.4 0.6 C24 A:XMN303 1.4 16.4 0.4 C26 A:XMN303 2.3 13.8 0.6 C26 A:XMN303 2.3 13.8 0.4 C15 A:XMN303 2.4 16.3 0.6 C15 A:XMN303 2.4 16.3 0.4 H162 A:XMN303 2.6 24.1 0.6 H261 A:XMN303 2.6 16.6 0.6 H261 A:XMN303 2.6 16.6 0.4 H162 A:XMN303 2.6 24.2 0.4 C16 A:XMN303 2.8 20.1 0.6 O19 A:XMN303 2.8 30.0 0.4 C16 A:XMN303 2.9 20.1 0.4 HB2 A:HIS240 3.0 12.2 1.0 H161 A:XMN303 3.0 24.1 0.6 C18 A:XMN303 3.2 28.8 0.4 N17 A:XMN303 3.3 26.1 0.4 O A:HOH521 3.4 15.8 0.5 HE1 A:HIS201 3.4 17.4 0.6 O A:HOH504 3.5 15.1 0.6 HB3 A:HIS240 3.5 12.2 1.0 HD1 A:HIS201 3.5 16.0 0.6 C14 A:XMN303 3.6 15.0 0.6 C12 A:XMN303 3.6 12.4 0.6 CB A:HIS240 3.6 10.2 1.0 C12 A:XMN303 3.6 12.4 0.4 C14 A:XMN303 3.6 15.0 0.4 O A:HOH509 3.7 10.3 0.8 H161 A:XMN303 3.9 24.2 0.4 H212 A:XMN303 4.0 38.0 0.4 CE1 A:HIS201 4.0 14.5 0.6 C13 A:XMN303 4.1 13.0 0.6 H171 A:XMN303 4.1 31.3 0.4 ND1 A:HIS201 4.1 13.4 0.6 C13 A:XMN303 4.1 13.0 0.4 CG A:HIS240 4.1 9.4 1.0 N17 A:XMN303 4.2 26.0 0.6 HA2 A:GLY209 4.2 18.5 1.0 HA3 A:GLY209 4.3 18.5 1.0 C20 A:XMN303 4.4 30.7 0.4 HD2 A:HIS240 4.4 11.4 1.0 CD2 A:HIS240 4.5 9.5 1.0 H141 A:XMN303 4.5 18.1 0.6 H141 A:XMN303 4.5 18.1 0.4 O10 A:XMN303 4.6 11.2 0.4 O19 A:XMN303 4.6 30.0 0.6 O A:HOH401 4.6 31.7 0.7 N21 A:XMN303 4.7 31.7 0.4 H201 A:XMN303 4.7 36.9 0.4 O10 A:XMN303 4.7 11.3 0.6 CA A:GLY209 4.7 15.4 1.0 C11 A:XMN303 4.8 11.2 0.6 C11 A:XMN303 4.8 11.2 0.4 O A:HIS240 4.9 10.4 1.0 HD1 A:TYR67 4.9 14.5 1.0 H171 A:XMN303 4.9 31.2 0.6 ND1 A:HIS240 4.9 10.1 1.0 C18 A:XMN303 4.9 28.8 0.6 H211 A:XMN303 4.9 38.0 0.4 O A:HOH469 5.0 8.7 0.7 HD2 A:HIS201 5.0 18.2 0.4 CA A:HIS240 5.0 10.0 1.0

K.Calvopina, J.Brem, A.J.M.Farley, M.D.Allen, C.J.Schofield. Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2546 To Be Published.