Fluorine in PDB 5so3: Pandda Analysis Group Deposition -- Crystal Structure of Pseudomonas Aeruginosa Fabf-C164Q Mutant Protein in Complex with JKH100B

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Pseudomonas Aeruginosa Fabf-C164Q Mutant Protein in Complex with JKH100B:
2.3.1.179;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Pseudomonas Aeruginosa Fabf-C164Q Mutant Protein in Complex with JKH100B, PDB code: 5so3 was solved by R.Brenk, C.Georgiou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.08 / 1.49
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	137.77, 65.44, 84.51, 90, 93.68, 90
R / Rfree (%)	17 / 19.8

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Pseudomonas Aeruginosa Fabf-C164Q Mutant Protein in Complex with JKH100B (pdb code 5so3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of Pseudomonas Aeruginosa Fabf-C164Q Mutant Protein in Complex with JKH100B, PDB code: 5so3:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Pseudomonas Aeruginosa Fabf-C164Q Mutant Protein in Complex with JKH100B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of Pseudomonas Aeruginosa Fabf-C164Q Mutant Protein in Complex with JKH100B within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:33.0 occ:0.40 F A:Q63501 0.0 33.0 0.4 O1 A:Q63501 0.4 41.4 0.5 C5 A:Q63501 1.3 25.4 0.4 C4 A:Q63501 1.6 35.2 0.5 C6 A:Q63501 2.4 21.4 0.4 O A:ILE109 2.5 21.2 1.0 C4 A:Q63501 2.5 27.2 0.4 C5 A:Q63501 2.5 34.9 0.5 C6 A:Q63501 2.5 28.9 0.5 C3 A:Q63501 2.6 33.5 0.5 C3 A:Q63501 2.7 23.1 0.4 N A:Q63501 2.7 23.2 0.4 O2 A:Q63501 2.9 31.7 0.5 O2 A:Q63501 2.9 22.2 0.4 N A:Q63501 3.2 29.9 0.5 O1 A:Q63501 3.2 25.5 0.4 O3 A:Q63501 3.3 26.1 0.5 F A:Q63501 3.3 32.2 0.5 O3 A:Q63501 3.4 17.1 0.4 C A:ILE109 3.6 20.1 1.0 CD1 A:ILE115 3.7 27.4 1.0 O A:Q63501 3.8 23.1 0.4 C2 A:Q63501 3.8 30.6 0.5 C2 A:Q63501 3.9 23.5 0.4 CA A:GLY110 4.1 16.2 1.0 C7 A:Q63501 4.2 24.5 0.5 N A:GLY111 4.2 17.4 1.0 N A:GLY110 4.3 16.9 1.0 CD1 A:ILE140 4.3 19.2 1.0 C A:GLY110 4.3 17.5 1.0 C1 A:Q63501 4.4 22.8 0.4 O A:Q63501 4.4 27.6 0.5 CG1 A:ILE140 4.5 16.4 1.0 CA A:ILE109 4.6 20.0 1.0 O A:HOH627 4.6 19.8 1.0 C1 A:Q63501 4.7 30.8 0.5 C7 A:Q63501 4.7 18.6 0.4 O A:SER138 4.7 18.7 1.0 CG2 A:ILE109 5.0 25.0 1.0

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Pseudomonas Aeruginosa Fabf-C164Q Mutant Protein in Complex with JKH100B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of Pseudomonas Aeruginosa Fabf-C164Q Mutant Protein in Complex with JKH100B within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:32.2 occ:0.45 F A:Q63501 0.0 32.2 0.5 O1 A:Q63501 0.3 25.5 0.4 C5 A:Q63501 1.3 34.9 0.5 C4 A:Q63501 1.4 27.2 0.4 C6 A:Q63501 2.3 28.9 0.5 C5 A:Q63501 2.4 25.4 0.4 C4 A:Q63501 2.4 35.2 0.5 C3 A:Q63501 2.5 23.1 0.4 C6 A:Q63501 2.6 21.4 0.4 C3 A:Q63501 2.6 33.5 0.5 O B:ILE109 2.7 22.4 1.0 O2 A:Q63501 2.9 31.7 0.5 O2 A:Q63501 3.0 22.2 0.4 N A:Q63501 3.0 29.9 0.5 O1 A:Q63501 3.1 41.4 0.5 O3 A:Q63501 3.3 17.1 0.4 F A:Q63501 3.3 33.0 0.4 O3 A:Q63501 3.3 26.1 0.5 N A:Q63501 3.4 23.2 0.4 C2 A:Q63501 3.5 23.5 0.4 C2 A:Q63501 3.6 30.6 0.5 N B:GLY111 3.7 21.2 1.0 C B:ILE109 3.7 20.4 1.0 CA B:GLY110 3.9 20.9 1.0 CD1 B:ILE115 3.9 28.8 1.0 C B:GLY110 4.0 19.2 1.0 O A:Q63501 4.0 27.6 0.5 N B:GLY110 4.3 19.0 1.0 C1 A:Q63501 4.3 30.8 0.5 C7 A:Q63501 4.3 18.6 0.4 O A:Q63501 4.5 23.1 0.4 CD1 B:ILE140 4.5 15.8 1.0 C1 A:Q63501 4.6 22.8 0.4 C7 A:Q63501 4.6 24.5 0.5 O B:SER138 4.6 23.5 1.0 CG1 B:ILE140 4.7 15.8 1.0 CA B:GLY111 4.8 20.0 1.0 CA B:ILE109 4.8 19.9 1.0 O B:GLY110 4.9 19.3 1.0 C B:GLY111 5.0 22.8 1.0

R.Brenk, C.Georgiou. Pandda Analysis Group Deposition To Be Published.