Fluorine in PDB 7bo1: Notum FRAGMENT_274 [(4-Fluorophenyl)Amino]Thiourea

All present enzymatic activity of Notum FRAGMENT_274 [(4-Fluorophenyl)Amino]Thiourea:
3.1.1.98;

The structure of Notum FRAGMENT_274 [(4-Fluorophenyl)Amino]Thiourea, PDB code: 7bo1 was solved by Y.Zhao, E.Y.Jones, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.88 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.716, 73.733, 78.913, 90, 90, 90
R / Rfree (%)	18.2 / 21.6

The binding sites of Fluorine atom in the Notum FRAGMENT_274 [(4-Fluorophenyl)Amino]Thiourea (pdb code 7bo1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Notum FRAGMENT_274 [(4-Fluorophenyl)Amino]Thiourea, PDB code: 7bo1:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Notum FRAGMENT_274 [(4-Fluorophenyl)Amino]Thiourea


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Notum FRAGMENT_274 [(4-Fluorophenyl)Amino]Thiourea within 5.0Å range: probe atom residue distance (Å) B Occ A:F509 b:25.6 occ:1.00 F12 A:U5Z509 0.0 25.6 1.0 C03 A:U5Z509 1.4 21.9 1.0 C02 A:U5Z509 2.4 19.2 1.0 C04 A:U5Z509 2.4 22.2 1.0 CG1 A:VAL400 3.4 18.4 1.0 CH2 A:TRP337 3.5 13.3 1.0 CZ2 A:TRP337 3.5 13.6 1.0 CG2 A:ILE391 3.5 19.4 1.0 C01 A:U5Z509 3.6 20.4 1.0 C05 A:U5Z509 3.6 21.9 1.0 CG1 A:ILE391 4.0 19.9 1.0 CB A:VAL400 4.1 16.4 1.0 CA A:TRP397 4.1 14.4 1.0 C06 A:U5Z509 4.1 21.7 1.0 CD1 A:ILE391 4.1 18.7 1.0 O A:TRP397 4.2 17.5 1.0 CB A:ILE391 4.2 18.1 1.0 CA A:ILE391 4.5 16.3 1.0 C A:TRP397 4.5 16.0 1.0 O A:HIS396 4.6 17.4 1.0 CB A:TRP397 4.7 14.3 1.0 CZ3 A:TRP337 4.8 14.5 1.0 NH2 A:ARG394 4.8 18.8 1.0 CE2 A:TRP337 4.8 14.3 1.0 N A:VAL400 4.9 15.7 1.0 O A:ILE391 4.9 14.5 1.0 CG A:PRO450 4.9 20.2 1.0 N A:TRP397 5.0 14.8 1.0

Fluorine binding site 2 out of 3 in the Notum FRAGMENT_274 [(4-Fluorophenyl)Amino]Thiourea


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Notum FRAGMENT_274 [(4-Fluorophenyl)Amino]Thiourea within 5.0Å range: probe atom residue distance (Å) B Occ A:F510 b:61.3 occ:1.00 F12 A:U5Z510 0.0 61.3 1.0 C03 A:U5Z510 1.4 62.1 1.0 C04 A:U5Z510 2.4 62.0 1.0 C02 A:U5Z510 2.4 50.2 1.0 C05 A:U5Z510 3.6 52.0 1.0 C01 A:U5Z510 3.6 46.1 1.0 C06 A:U5Z510 4.1 57.1 1.0 CG2 A:VAL346 4.3 22.3 1.0 CZ3 A:TRP128 4.5 44.6 1.0

Fluorine binding site 3 out of 3 in the Notum FRAGMENT_274 [(4-Fluorophenyl)Amino]Thiourea


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Notum FRAGMENT_274 [(4-Fluorophenyl)Amino]Thiourea within 5.0Å range: probe atom residue distance (Å) B Occ A:F511 b:96.5 occ:1.00 F12 A:U5Z511 0.0 96.5 1.0 C03 A:U5Z511 1.4 74.7 1.0 C04 A:U5Z511 2.4 55.1 1.0 C02 A:U5Z511 2.4 46.0 1.0 C05 A:U5Z511 3.6 47.5 1.0 C01 A:U5Z511 3.7 29.9 1.0 CD A:LYS272 3.8 36.4 1.0 CB A:LYS272 4.0 26.3 1.0 CG A:LYS272 4.1 30.7 1.0 C06 A:U5Z511 4.1 50.6 1.0 NZ A:LYS272 4.3 44.2 1.0 CE A:LYS272 4.6 41.2 1.0

Y.Zhao, E.Y.Jones. Notum Fragment Screen To Be Published.