Fluorine in PDB 8u59: Ecdsba Soaked with N-(2-Fluorophenyl)-5-Methylisoxazole-3-Carboxamide and N-(4-(Thiophen-3-Yl)Benzyl)Cyclohexanamine

The structure of Ecdsba Soaked with N-(2-Fluorophenyl)-5-Methylisoxazole-3-Carboxamide and N-(4-(Thiophen-3-Yl)Benzyl)Cyclohexanamine, PDB code: 8u59 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)	48.76 / 1.77
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	115.518, 64.655, 74.441, 90, 125.83, 90
R / Rfree (%)	18.5 / 22.2

The structure of Ecdsba Soaked with N-(2-Fluorophenyl)-5-Methylisoxazole-3-Carboxamide and N-(4-(Thiophen-3-Yl)Benzyl)Cyclohexanamine 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 N-(4-(Thiophen-3-Yl)Benzyl)Cyclohexanamine (pdb code 8u59). 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 N-(4-(Thiophen-3-Yl)Benzyl)Cyclohexanamine, PDB code: 8u59:

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


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 N-(4-(Thiophen-3-Yl)Benzyl)Cyclohexanamine within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:35.8 occ:1.00 F06 B:SW0201 0.0 35.8 1.0 C05 B:SW0201 1.4 39.9 1.0 C04 B:SW0201 2.3 37.1 1.0 H031 B:SW0201 2.5 36.9 1.0 C07 B:SW0201 2.5 44.9 1.0 N03 B:SW0201 2.6 30.8 1.0 H071 B:SW0201 2.8 53.8 1.0 OE1 B:GLU37 3.0 36.2 1.0 OG B:SER43 3.2 34.0 1.0 N B:SER43 3.4 30.8 1.0 CB B:ILE42 3.4 34.5 1.0 CB B:PHE36 3.7 28.5 1.0 C10 B:SW0201 3.7 41.8 1.0 C08 B:SW0201 3.7 41.5 1.0 OE2 B:GLU24 3.7 41.0 1.0 O B:PHE36 3.8 33.6 1.0 C B:PHE36 3.8 31.4 1.0 C02 B:SW0201 3.9 36.2 1.0 C B:ILE42 4.0 34.0 1.0 N B:GLU37 4.0 31.8 1.0 OE1 B:GLU24 4.0 37.9 1.0 CA B:GLU37 4.0 35.5 1.0 CG2 B:ILE42 4.1 35.0 1.0 CA B:ILE42 4.1 32.9 1.0 CB B:SER43 4.1 31.5 1.0 CD B:GLU24 4.1 38.0 1.0 CA B:SER43 4.2 29.6 1.0 N B:ILE42 4.2 28.8 1.0 C09 B:SW0201 4.2 42.4 1.0 CD B:GLU37 4.3 37.8 1.0 CD2 B:PHE36 4.3 31.9 1.0 CA B:PHE36 4.4 32.5 1.0 CG1 B:ILE42 4.4 38.5 1.0 CG B:PHE36 4.4 27.3 1.0 CB B:GLU37 4.5 31.8 1.0 H101 B:SW0201 4.6 50.2 1.0 O01 B:SW0201 4.6 39.9 1.0 H081 B:SW0201 4.6 49.8 1.0 C11 B:SW0201 4.8 33.9 1.0 CD1 B:ILE42 4.9 39.3 1.0 H161 B:SW0201 4.9 42.5 1.0 O B:ILE42 5.0 31.5 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.