Fluorine in PDB 5a8g: Crystal Structure of the Wild-Type Staphylococcus Aureus N- Acetylneurminic Acid Lyase in Complex with Fluoropyruvate

All present enzymatic activity of Crystal Structure of the Wild-Type Staphylococcus Aureus N- Acetylneurminic Acid Lyase in Complex with Fluoropyruvate:
4.1.3.3;

The structure of Crystal Structure of the Wild-Type Staphylococcus Aureus N- Acetylneurminic Acid Lyase in Complex with Fluoropyruvate, PDB code: 5a8g was solved by J.Stockwell, A.D.Daniels, C.L.Windle, T.Harman, T.Woodhall, C.H.Trinh, T.Lebel, A.R.Pearson, K.Mulholland, A.Berry, A.Nelson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	75.20 / 1.72
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	62.587, 150.396, 140.279, 90.00, 90.00, 90.00
R / Rfree (%)	18.106 / 21.144

The binding sites of Fluorine atom in the Crystal Structure of the Wild-Type Staphylococcus Aureus N- Acetylneurminic Acid Lyase in Complex with Fluoropyruvate (pdb code 5a8g). 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 Wild-Type Staphylococcus Aureus N- Acetylneurminic Acid Lyase in Complex with Fluoropyruvate, PDB code: 5a8g:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the Wild-Type Staphylococcus Aureus N- Acetylneurminic Acid Lyase in Complex with Fluoropyruvate


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 Wild-Type Staphylococcus Aureus N- Acetylneurminic Acid Lyase in Complex with Fluoropyruvate within 5.0Å range: probe atom residue distance (Å) B Occ A:F165 b:43.1 occ:1.00 FAF A:KPF165 0.0 43.1 1.0 CK A:KPF165 1.3 34.2 1.0 CI A:KPF165 2.4 29.5 1.0 NZ A:KPF165 2.9 25.4 1.0 CE A:KPF165 3.0 20.9 1.0 O A:ILE206 3.0 17.4 1.0 O A:HOH2121 3.3 24.2 1.0 O A:HOH2085 3.3 47.6 1.0 O A:GLY189 3.6 20.3 1.0 C A:ILE206 3.6 17.4 1.0 CL A:KPF165 3.7 28.8 1.0 CA A:GLY207 3.8 16.8 1.0 CG2 A:ILE206 3.8 17.4 1.0 CA A:GLY189 3.9 16.5 1.0 N A:GLY207 4.0 16.9 1.0 OL1 A:KPF165 4.1 26.5 1.0 C A:GLY189 4.2 17.5 1.0 CB A:ILE206 4.3 17.5 1.0 CD A:KPF165 4.5 20.0 1.0 N A:SER208 4.5 17.5 1.0 C A:GLY207 4.6 16.9 1.0 CA A:ILE206 4.6 16.9 1.0 CB A:ALA11 4.6 19.0 1.0 OL2 A:KPF165 4.7 27.6 1.0 OD1 A:ASP191 4.8 22.8 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Wild-Type Staphylococcus Aureus N- Acetylneurminic Acid Lyase in Complex with Fluoropyruvate


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 Wild-Type Staphylococcus Aureus N- Acetylneurminic Acid Lyase in Complex with Fluoropyruvate within 5.0Å range: probe atom residue distance (Å) B Occ B:F165 b:35.4 occ:1.00 FAF B:KPF165 0.0 35.4 1.0 CK B:KPF165 1.3 26.9 1.0 CI B:KPF165 2.3 24.3 1.0 CE B:KPF165 2.9 19.4 1.0 NZ B:KPF165 2.9 21.8 1.0 O B:ILE206 3.0 15.5 1.0 O B:HOH2085 3.2 46.7 1.0 O B:HOH2119 3.3 27.7 1.0 O B:GLY189 3.5 20.7 1.0 C B:ILE206 3.6 15.2 1.0 CL B:KPF165 3.7 25.0 1.0 CA B:GLY189 3.8 17.0 1.0 CA B:GLY207 3.9 15.7 1.0 CG2 B:ILE206 3.9 16.2 1.0 N B:GLY207 4.0 14.6 1.0 OL1 B:KPF165 4.0 24.0 1.0 C B:GLY189 4.1 17.7 1.0 CB B:ILE206 4.3 15.8 1.0 CD B:KPF165 4.4 18.0 1.0 OL2 B:KPF165 4.6 23.7 1.0 CA B:ILE206 4.6 15.1 1.0 N B:SER208 4.7 14.9 1.0 CB B:ALA11 4.7 16.1 1.0 C B:GLY207 4.7 15.2 1.0 OD1 B:ASP191 4.8 20.9 1.0

J.Stockwell, A.D.Daniels, C.L.Windle, T.A.Harman, T.Woodhall, T.Lebl, C.H.Trinh, K.Mulholland, A.R.Pearson, A.Berry, A.Nelson. Evaluation of Fluoropyruvate As Nucleophile in Reactions Catalysed By N-Acetyl Neuraminic Acid Lyase Variants: Scope, Limitations and Stereoselectivity. Org.Biomol.Chem. V. 14 105 2016.
ISSN: ISSN 1477-0520
PubMed: 26537532
DOI: 10.1039/C5OB02037A