Fluorine in PDB 8dn0: E.Coli Dsba in Complex with N-(2-Fluorophenyl)-5-Methylisoxazole-3- Carboxamide

The structure of E.Coli Dsba in Complex with N-(2-Fluorophenyl)-5-Methylisoxazole-3- Carboxamide, PDB code: 8dn0 was solved by G.Wang, B.Heras, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.33 / 1.57
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	114.84, 65.5, 74.89, 90, 125.98, 90
R / Rfree (%)	17.1 / 19.4

The structure of E.Coli Dsba in Complex with N-(2-Fluorophenyl)-5-Methylisoxazole-3- Carboxamide also contains other interesting chemical elements:

Copper	(Cu)	1 atom
Sodium	(Na)	1 atom

The binding sites of Fluorine atom in the E.Coli Dsba in Complex with N-(2-Fluorophenyl)-5-Methylisoxazole-3- Carboxamide (pdb code 8dn0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the E.Coli Dsba in Complex with N-(2-Fluorophenyl)-5-Methylisoxazole-3- Carboxamide, PDB code: 8dn0:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the E.Coli Dsba in Complex with N-(2-Fluorophenyl)-5-Methylisoxazole-3- Carboxamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of E.Coli Dsba in Complex with N-(2-Fluorophenyl)-5-Methylisoxazole-3- Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:28.7 occ:0.64 F06 A:SW0201 0.0 28.7 0.6 C05 A:SW0201 1.4 26.1 0.6 C07 A:SW0201 2.4 22.6 0.6 C04 A:SW0201 2.4 26.0 0.6 H071 A:SW0201 2.5 27.1 0.6 O A:PHE25 2.7 12.4 1.0 N03 A:SW0201 2.8 21.9 0.6 O01 A:SW0201 2.8 19.6 0.6 C02 A:SW0201 3.0 20.0 0.6 CB A:GLU24 3.4 13.2 0.5 CB A:GLU24 3.4 13.2 0.6 H031 A:SW0201 3.4 26.2 0.6 C A:PHE25 3.5 12.4 1.0 O A:ALA152 3.5 12.3 1.0 OE1 A:GLU24 3.6 14.4 0.5 C08 A:SW0201 3.6 21.0 0.6 N A:PHE25 3.6 11.8 1.0 C10 A:SW0201 3.7 26.3 0.6 CB A:PRO151 3.7 17.2 1.0 CG A:GLU24 3.8 13.6 0.5 N A:ALA152 3.8 13.6 1.0 CD A:GLU24 3.9 17.2 0.5 OE1 A:GLU24 3.9 18.5 0.6 C A:GLU24 4.1 13.1 0.6 CB A:PHE26 4.1 10.7 1.0 CA A:GLU24 4.1 11.4 0.6 CA A:GLU24 4.1 11.9 0.5 C09 A:SW0201 4.1 22.2 0.6 CA A:PRO151 4.1 13.1 1.0 C11 A:SW0201 4.2 21.4 0.6 C A:GLU24 4.2 13.1 0.5 CA A:PHE25 4.2 10.7 1.0 CG A:GLU24 4.3 14.5 0.6 N A:PHE26 4.3 11.2 1.0 C A:ALA152 4.3 13.0 1.0 H081 A:SW0201 4.3 25.2 0.6 CD A:GLU24 4.4 18.2 0.6 H101 A:SW0201 4.4 31.6 0.6 C A:PRO151 4.5 16.1 1.0 CA A:PHE26 4.5 9.6 1.0 H161 A:SW0201 4.5 30.8 0.6 C16 A:SW0201 4.7 25.6 0.6 CA A:ALA152 4.8 11.1 1.0 OE2 A:GLU24 4.8 19.4 0.5 O A:GLU24 4.9 13.4 0.6

Fluorine binding site 2 out of 2 in the E.Coli Dsba in Complex with N-(2-Fluorophenyl)-5-Methylisoxazole-3- Carboxamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of E.Coli Dsba in Complex with N-(2-Fluorophenyl)-5-Methylisoxazole-3- Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:16.5 occ:1.00 F06 B:SW0201 0.0 16.5 1.0 C05 B:SW0201 1.3 15.8 1.0 C04 B:SW0201 2.3 12.2 1.0 C07 B:SW0201 2.4 17.4 1.0 H031 B:SW0201 2.4 17.1 1.0 H071 B:SW0201 2.6 20.9 1.0 N03 B:SW0201 2.6 14.2 1.0 OE1 B:GLU37 3.0 15.5 1.0 OG B:SER43 3.1 17.9 1.0 N B:SER43 3.4 15.4 1.0 CB B:ILE42 3.6 14.5 1.0 C10 B:SW0201 3.6 14.5 1.0 C08 B:SW0201 3.6 17.8 1.0 OE2 B:GLU24 3.7 19.3 1.0 O B:PHE36 3.7 14.2 1.0 C B:PHE36 3.8 14.6 1.0 CB B:PHE36 3.8 12.8 1.0 CA B:GLU37 3.9 12.8 1.0 C02 B:SW0201 4.0 12.9 1.0 N B:GLU37 4.0 12.1 1.0 OE1 B:GLU24 4.0 13.6 1.0 CB B:SER43 4.0 17.7 1.0 CD B:GLU24 4.0 18.1 1.0 C B:ILE42 4.0 15.9 1.0 CG2 B:ILE42 4.1 16.0 1.0 C09 B:SW0201 4.1 16.9 1.0 CA B:SER43 4.1 15.6 1.0 CA B:ILE42 4.2 14.0 1.0 CD B:GLU37 4.2 13.4 1.0 N B:ILE42 4.3 14.2 1.0 H101 B:SW0201 4.3 17.4 1.0 CB B:GLU37 4.4 12.4 1.0 H081 B:SW0201 4.4 21.4 1.0 CA B:PHE36 4.4 13.1 1.0 CD2 B:PHE36 4.6 17.8 1.0 CG B:PHE36 4.6 14.1 1.0 CG1 B:ILE42 4.7 14.9 1.0 O01 B:SW0201 4.7 16.4 1.0 C11 B:SW0201 4.8 14.7 1.0 H161 B:SW0201 4.8 19.8 1.0 CG B:GLU37 4.9 11.2 1.0

G.Wang, B.Heras. E.Coli Dsba in Complex with N-(2-Fluorophenyl)-5-Methylisoxazole-3-Carboxamide To Be Published.