Fluorine in PDB 8ubq: Ecdsba Soaked with N-(2-Fluorophenyl)-5-Methylisoxazole-3-Carboxamide and 2-Benzyl-4-Phenylthiazole-5-Carboxylic Acid

The structure of Ecdsba Soaked with N-(2-Fluorophenyl)-5-Methylisoxazole-3-Carboxamide and 2-Benzyl-4-Phenylthiazole-5-Carboxylic Acid, PDB code: 8ubq 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)	33.10 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	115.971, 64.76, 74.842, 90, 125.93, 90
R / Rfree (%)	17.9 / 22.3

The structure of Ecdsba Soaked with N-(2-Fluorophenyl)-5-Methylisoxazole-3-Carboxamide and 2-Benzyl-4-Phenylthiazole-5-Carboxylic Acid also contains other interesting chemical elements:

Copper

(Cu)

1 atom

The binding sites of Fluorine atom in the Ecdsba Soaked with N-(2-Fluorophenyl)-5-Methylisoxazole-3-Carboxamide and 2-Benzyl-4-Phenylthiazole-5-Carboxylic Acid (pdb code 8ubq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Ecdsba Soaked with N-(2-Fluorophenyl)-5-Methylisoxazole-3-Carboxamide and 2-Benzyl-4-Phenylthiazole-5-Carboxylic Acid, PDB code: 8ubq:

Fluorine binding site 1 out of 1 in the Ecdsba Soaked with N-(2-Fluorophenyl)-5-Methylisoxazole-3-Carboxamide and 2-Benzyl-4-Phenylthiazole-5-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ecdsba Soaked with N-(2-Fluorophenyl)-5-Methylisoxazole-3-Carboxamide and 2-Benzyl-4-Phenylthiazole-5-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:F202 b:37.5 occ:1.00 F06 B:SW0202 0.0 37.5 1.0 C05 B:SW0202 1.4 34.6 1.0 C07 B:SW0202 2.4 36.5 1.0 C04 B:SW0202 2.5 35.3 1.0 H071 B:SW0202 2.6 43.8 1.0 H031 B:SW0202 2.7 43.0 1.0 N03 B:SW0202 2.8 35.8 1.0 OG B:SER43 3.1 34.6 1.0 OE1 B:GLU37 3.1 40.7 1.0 N B:SER43 3.3 24.7 1.0 CB B:ILE42 3.4 26.4 1.0 CG2 B:ILE42 3.7 28.8 1.0 C10 B:SW0202 3.7 32.7 1.0 C08 B:SW0202 3.8 32.9 1.0 OE2 B:GLU24 3.8 40.1 1.0 CB B:PHE36 3.9 29.9 1.0 C B:ILE42 3.9 27.0 1.0 OE1 B:GLU24 4.0 37.5 1.0 CB B:SER43 4.0 28.7 1.0 O B:PHE36 4.0 29.6 1.0 CA B:ILE42 4.0 26.3 1.0 CA B:SER43 4.0 27.1 1.0 C02 B:SW0202 4.0 38.3 1.0 CD B:GLU24 4.0 39.5 1.0 C B:PHE36 4.1 32.6 1.0 C09 B:SW0202 4.2 32.7 1.0 N B:ILE42 4.3 24.8 1.0 CD2 B:PHE36 4.3 30.4 1.0 N B:GLU37 4.4 30.3 1.0 CD B:GLU37 4.4 39.5 1.0 CA B:GLU37 4.4 35.4 1.0 H101 B:SW0202 4.4 39.3 1.0 CG B:PHE36 4.5 27.7 1.0 H081 B:SW0202 4.5 39.4 1.0 CG1 B:ILE42 4.6 30.5 1.0 CA B:PHE36 4.6 26.8 1.0 O01 B:SW0202 4.7 33.7 1.0 CB B:GLU37 4.8 33.7 1.0 CD1 B:ILE42 4.8 32.8 1.0 O B:ILE42 4.9 25.6 1.0 C11 B:SW0202 4.9 39.0 1.0

G.Wang, B.Heras. Two-Mode Inhibition of Dsba: Combination of Two Site-Specific Inhibitors Enhances Virulence Inhibition in Salmonella Enterica Serovar Typhimurium To Be Published.