Fluorine in PDB 6iik: USP14 Catalytic Domain with IU1

All present enzymatic activity of USP14 Catalytic Domain with IU1:
3.4.19.12;

The structure of USP14 Catalytic Domain with IU1, PDB code: 6iik was solved by Z.Q.Mei, Y.W.Wang, W.He, F.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.22 / 1.97
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.869, 81.670, 107.371, 90.00, 93.68, 90.00
R / Rfree (%)	18.9 / 21.8

The binding sites of Fluorine atom in the USP14 Catalytic Domain with IU1 (pdb code 6iik). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the USP14 Catalytic Domain with IU1, PDB code: 6iik:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the USP14 Catalytic Domain with IU1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of USP14 Catalytic Domain with IU1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:32.1 occ:1.00 F1 A:IU1501 0.0 32.1 1.0 C2 A:IU1501 1.3 37.5 1.0 C7 A:IU1501 2.4 49.9 1.0 C3 A:IU1501 2.4 28.5 1.0 CE A:LYS342 3.3 47.4 1.0 C6 A:IU1501 3.6 49.7 1.0 C4 A:IU1501 3.6 29.6 1.0 ND1 A:HIS426 3.7 25.0 1.0 CB A:HIS426 3.8 19.1 1.0 CD A:LYS342 3.9 43.9 1.0 CG A:HIS426 3.9 22.9 1.0 CG A:LYS342 4.0 46.5 1.0 CD1 A:TYR476 4.1 31.1 1.0 C5 A:IU1501 4.2 38.5 1.0 NZ A:LYS342 4.3 46.9 1.0 CG A:TYR476 4.4 30.0 1.0 CE1 A:TYR476 4.5 31.2 1.0 CE1 A:HIS426 4.5 28.2 1.0 CD A:ARG330 4.6 51.1 1.0 CB A:ARG330 4.6 58.8 1.0 CB A:TYR476 4.7 25.1 1.0 CD2 A:HIS426 4.8 24.3 1.0

Fluorine binding site 2 out of 2 in the USP14 Catalytic Domain with IU1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of USP14 Catalytic Domain with IU1 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:40.3 occ:1.00 F1 B:IU1501 0.0 40.3 1.0 C2 B:IU1501 1.3 40.2 1.0 C3 B:IU1501 2.4 34.7 1.0 C7 B:IU1501 2.4 44.0 1.0 CE B:LYS342 3.2 50.8 1.0 NZ B:LYS342 3.4 49.4 1.0 C6 B:IU1501 3.6 42.0 1.0 C4 B:IU1501 3.6 35.9 1.0 ND1 B:HIS426 3.8 33.9 1.0 CB B:HIS426 3.9 31.0 1.0 CD B:LYS342 3.9 52.4 1.0 CG B:HIS426 4.0 32.6 1.0 CD1 B:TYR476 4.0 34.7 1.0 C5 B:IU1501 4.2 37.1 1.0 CG B:TYR476 4.3 34.3 1.0 CE1 B:TYR476 4.4 37.5 1.0 CB B:TYR476 4.6 30.7 1.0 CE1 B:HIS426 4.6 37.4 1.0 CG B:LYS342 4.7 53.8 1.0 CD B:ARG330 4.7 46.9 1.0 CD2 B:TYR476 4.8 34.3 1.0 CB B:ARG330 4.9 65.0 1.0 CD2 B:HIS426 4.9 35.7 1.0 CZ B:TYR476 5.0 38.8 1.0

Y.Wang, Y.Jiang, S.Ding, J.Li, N.Song, Y.Ren, D.Hong, C.Wu, B.Li, F.Wang, W.He, J.Wang, Z.Mei. Small Molecule Inhibitors Reveal Allosteric Regulation of USP14 Via Steric Blockade. Cell Res. V. 28 1186 2018.
ISSN: ISSN 1748-7838
PubMed: 30254335
DOI: 10.1038/S41422-018-0091-X