Fluorine in PDB 7qvz: ARUK3001043_NOTUM

All present enzymatic activity of ARUK3001043_NOTUM:
3.1.1.98;

The structure of ARUK3001043_NOTUM, PDB code: 7qvz was solved by Y.Zhao, J.Hillier, N.J.Willis, W.Mahy, P.Fish, E.Y.Jones, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.84 / 1.47
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.152, 71.546, 78.371, 90, 90, 90
R / Rfree (%)	17.1 / 21.7

The structure of ARUK3001043_NOTUM also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the ARUK3001043_NOTUM (pdb code 7qvz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the ARUK3001043_NOTUM, PDB code: 7qvz:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the ARUK3001043_NOTUM


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of ARUK3001043_NOTUM within 5.0Å range: probe atom residue distance (Å) B Occ A:F505 b:45.9 occ:1.00 F15 A:FNW505 0.0 45.9 1.0 C14 A:FNW505 1.3 33.4 1.0 F17 A:FNW505 2.2 39.4 1.0 F16 A:FNW505 2.2 30.4 1.0 C13 A:FNW505 2.4 21.0 1.0 CL12 A:FNW505 2.5 33.3 1.0 C11 A:FNW505 2.8 23.2 1.0 CB A:PRO287 3.3 32.1 1.0 CE1 A:PHE320 3.3 19.9 1.0 CZ A:PHE320 3.4 20.1 1.0 C18 A:FNW505 3.6 24.2 1.0 CA A:PRO287 3.9 31.6 1.0 CB A:PHE268 3.9 17.9 1.0 O A:PRO287 4.0 32.3 1.0 C10 A:FNW505 4.1 21.9 1.0 CG1 A:ILE291 4.2 29.8 1.0 CG A:PHE268 4.3 17.9 1.0 C A:PRO287 4.3 32.3 1.0 CL19 A:FNW505 4.3 28.6 1.0 CD1 A:PHE320 4.4 17.9 1.0 CE2 A:PHE320 4.5 19.4 1.0 CD2 A:PHE268 4.6 18.4 1.0 CD1 A:ILE291 4.6 29.5 1.0 CG A:PRO287 4.7 33.2 1.0 C01 A:FNW505 4.8 25.9 1.0 C09 A:FNW505 5.0 30.3 1.0 CD1 A:PHE268 5.0 20.4 1.0

Fluorine binding site 2 out of 3 in the ARUK3001043_NOTUM


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of ARUK3001043_NOTUM within 5.0Å range: probe atom residue distance (Å) B Occ A:F505 b:30.4 occ:1.00 F16 A:FNW505 0.0 30.4 1.0 C14 A:FNW505 1.4 33.4 1.0 F17 A:FNW505 2.2 39.4 1.0 F15 A:FNW505 2.2 45.9 1.0 C13 A:FNW505 2.4 21.0 1.0 CL19 A:FNW505 2.8 28.6 1.0 C18 A:FNW505 2.9 24.2 1.0 OH A:TYR129 3.5 28.3 1.0 CB A:PRO287 3.5 32.1 1.0 C11 A:FNW505 3.5 23.2 1.0 CA A:PRO287 3.7 31.6 1.0 CG1 A:VAL346 3.8 23.6 1.0 CG2 A:VAL346 4.1 22.6 1.0 CL12 A:FNW505 4.2 33.3 1.0 C01 A:FNW505 4.2 25.9 1.0 CB A:VAL346 4.3 23.0 1.0 O A:PRO287 4.4 32.3 1.0 CZ A:TYR129 4.5 26.7 1.0 C A:PRO287 4.6 32.3 1.0 C10 A:FNW505 4.7 21.9 1.0 O A:HOH601 4.7 35.5 1.0 N A:PRO287 4.7 33.4 1.0 CE1 A:TYR129 4.7 25.8 1.0 CG A:PRO287 4.8 33.2 1.0 C09 A:FNW505 5.0 30.3 1.0

Fluorine binding site 3 out of 3 in the ARUK3001043_NOTUM


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of ARUK3001043_NOTUM within 5.0Å range: probe atom residue distance (Å) B Occ A:F505 b:39.4 occ:1.00 F17 A:FNW505 0.0 39.4 1.0 C14 A:FNW505 1.3 33.4 1.0 F15 A:FNW505 2.2 45.9 1.0 F16 A:FNW505 2.2 30.4 1.0 C13 A:FNW505 2.4 21.0 1.0 C18 A:FNW505 3.0 24.2 1.0 CG A:PHE268 3.1 17.9 1.0 CL19 A:FNW505 3.1 28.6 1.0 CB A:PHE268 3.2 17.9 1.0 CD1 A:PHE268 3.2 20.4 1.0 C11 A:FNW505 3.4 23.2 1.0 CB A:PRO287 3.8 32.1 1.0 CD2 A:PHE268 3.8 18.4 1.0 CG2 A:VAL346 3.9 22.6 1.0 CL12 A:FNW505 4.0 33.3 1.0 CE1 A:PHE268 4.0 21.1 1.0 C01 A:FNW505 4.3 25.9 1.0 CE2 A:PHE268 4.4 20.1 1.0 CZ A:PHE268 4.6 21.3 1.0 CA A:PHE268 4.6 17.0 1.0 C10 A:FNW505 4.6 21.9 1.0 CE1 A:PHE320 4.6 19.9 1.0 OE1 A:GLN343 4.7 17.6 1.0 CA A:PRO287 4.7 31.6 1.0 CG1 A:VAL346 4.7 23.6 1.0 CG A:PRO287 4.7 33.2 1.0 CB A:VAL346 4.9 23.0 1.0 O A:LEU269 4.9 18.6 1.0 C09 A:FNW505 5.0 30.3 1.0

Y.Zhao, N.J.Willis, P.Fish, E.Y.Jones. Structure Activity Analysis of Notum Fragment Screen Hits with Development To Be Published.