Fluorine in PDB 8p9q: Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2455

The structure of Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2455, PDB code: 8p9q 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)	34.61 / 1.08
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.65, 67.88, 40.3, 90, 93.18, 90
R / Rfree (%)	12.7 / 14

The structure of Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2455 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 2455 (pdb code 8p9q). 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 2455, PDB code: 8p9q:
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 2455


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 2455 within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:22.0 occ:0.59 F25 A:XC6303 0.0 22.0 0.6 H171 A:XC6303 0.5 22.9 0.4 C17 A:XC6303 1.3 19.1 0.4 C24 A:XC6303 1.4 19.3 0.6 C18 A:XC6303 2.2 19.6 0.4 H192 A:XC6303 2.3 25.1 0.4 C26 A:XC6303 2.4 16.6 0.6 C16 A:XC6303 2.4 17.4 0.4 C18 A:XC6303 2.4 19.2 0.6 H191 A:XC6303 2.5 26.4 0.6 H261 A:XC6303 2.6 19.9 0.6 C19 A:XC6303 2.7 20.9 0.4 H161 A:XC6303 2.7 20.8 0.4 O A:HOH483 2.7 19.6 0.6 HB2 A:HIS240 2.8 14.4 1.0 O A:HOH437 2.9 22.5 0.7 C19 A:XC6303 2.9 22.0 0.6 HB3 A:HIS240 3.3 14.4 1.0 CB A:HIS240 3.4 12.0 1.0 O22 A:XC6303 3.4 19.5 0.4 C24 A:XC6303 3.5 19.1 0.4 O23 A:XC6303 3.6 28.0 0.6 C15 A:XC6303 3.6 16.6 0.4 H191 A:XC6303 3.6 25.1 0.4 C15 A:XC6303 3.6 15.2 0.6 C17 A:XC6303 3.7 18.2 0.6 S20 A:XC6303 3.7 21.7 0.4 O A:HOH479 3.7 13.8 0.9 HE1 A:HIS201 3.7 24.8 1.0 H192 A:XC6303 3.8 26.4 0.6 HD1 A:HIS201 3.9 23.9 1.0 S20 A:XC6303 3.9 26.8 0.6 CG A:HIS240 4.0 11.5 1.0 C26 A:XC6303 4.0 17.6 0.4 C16 A:XC6303 4.1 16.2 0.6 CE1 A:HIS201 4.4 20.7 1.0 ND1 A:HIS201 4.4 19.9 1.0 HA2 A:GLY209 4.4 24.7 1.0 CD2 A:HIS240 4.5 11.4 1.0 H171 A:XC6303 4.5 21.8 0.6 HD2 A:HIS240 4.6 13.7 1.0 F25 A:XC6303 4.6 19.9 0.4 HA3 A:GLY209 4.6 24.7 1.0 O12 A:XC6303 4.6 15.5 0.4 ND1 A:HIS240 4.7 11.8 1.0 O23 A:XC6303 4.7 23.1 0.4 O A:HIS240 4.7 12.1 1.0 HD1 A:TYR67 4.7 16.8 1.0 CA A:HIS240 4.8 11.5 1.0 HD1 A:HIS240 4.8 14.2 1.0 H211 A:XC6303 4.9 25.7 0.4 N21 A:XC6303 4.9 21.4 0.4 C14 A:XC6303 4.9 12.3 0.6 C A:HIS240 4.9 11.4 1.0 C14 A:XC6303 4.9 14.8 0.4 N21 A:XC6303 4.9 27.9 0.6 O22 A:XC6303 4.9 28.2 0.6 CA A:GLY209 5.0 20.6 1.0 O12 A:XC6303 5.0 12.8 0.6 HD2 A:PRO68 5.0 16.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2455


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 2455 within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:19.9 occ:0.41 F25 A:XC6303 0.0 19.9 0.4 H171 A:XC6303 0.3 21.8 0.6 C17 A:XC6303 1.2 18.2 0.6 C24 A:XC6303 1.4 19.1 0.4 C18 A:XC6303 2.2 19.2 0.6 C16 A:XC6303 2.3 16.2 0.6 H192 A:XC6303 2.3 26.4 0.6 C26 A:XC6303 2.4 17.6 0.4 C18 A:XC6303 2.4 19.6 0.4 H191 A:XC6303 2.5 25.1 0.4 H261 A:XC6303 2.6 21.1 0.4 C19 A:XC6303 2.6 22.0 0.6 H161 A:XC6303 2.7 19.5 0.6 HE1 A:TYR67 2.9 17.7 1.0 H11 A:DMS304 2.9 39.8 0.8 C19 A:XC6303 2.9 20.9 0.4 H12 A:DMS304 3.0 39.8 0.8 O22 A:XC6303 3.1 28.2 0.6 HA2 A:GLY209 3.2 24.7 1.0 C1 A:DMS304 3.4 33.1 0.8 S20 A:XC6303 3.5 26.8 0.6 C24 A:XC6303 3.5 19.3 0.6 O A:HOH445 3.5 35.4 0.7 C15 A:XC6303 3.5 15.2 0.6 O23 A:XC6303 3.6 23.1 0.4 C15 A:XC6303 3.6 16.6 0.4 H191 A:XC6303 3.6 26.4 0.6 C17 A:XC6303 3.6 19.1 0.4 CE1 A:TYR67 3.7 14.8 1.0 H192 A:XC6303 3.8 25.1 0.4 S20 A:XC6303 3.9 21.7 0.4 C26 A:XC6303 4.0 16.6 0.6 HD1 A:TYR67 4.1 16.8 1.0 CA A:GLY209 4.1 20.6 1.0 C16 A:XC6303 4.1 17.4 0.4 O A:HOH408 4.1 51.0 1.0 H13 A:DMS304 4.3 39.8 0.8 CD1 A:TYR67 4.3 14.0 1.0 H281 A:XC6303 4.4 15.1 0.6 O23 A:XC6303 4.4 28.0 0.6 HG A:SER207 4.5 38.0 0.7 C A:GLY209 4.5 20.1 1.0 S A:DMS304 4.5 33.3 0.8 H281 A:XC6303 4.5 18.7 0.4 H171 A:XC6303 4.5 22.9 0.4 OG A:SER207 4.6 31.7 0.7 CZ A:TYR67 4.6 14.1 1.0 F25 A:XC6303 4.6 22.0 0.6 O A:HOH463 4.6 27.7 0.7 HA3 A:GLY209 4.6 24.7 1.0 OH A:TYR67 4.6 16.3 1.0 H A:GLY209 4.7 26.2 1.0 N21 A:XC6303 4.8 27.9 0.6 O A:GLY209 4.8 22.7 1.0 C14 A:XC6303 4.9 12.3 0.6 H212 A:XC6303 4.9 33.5 0.6 C14 A:XC6303 4.9 14.8 0.4 N A:ASN210 4.9 18.4 1.0 N A:GLY209 4.9 21.8 1.0 O22 A:XC6303 5.0 19.5 0.4

K.Calvopina, J.Brem, A.J.M.Farley, M.D.Allen, C.J.Schofield. Crystal Structure of the Metallo-Beta-Lactamase VIM1 with 2455 To Be Published.