Fluorine in PDB 5ow1: X-Ray Characterization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors

All present enzymatic activity of X-Ray Characterization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors:
3.1.3.48;

The structure of X-Ray Characterization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors, PDB code: 5ow1 was solved by H.Kack, L.Wissler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.26 / 2.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.660, 64.410, 100.160, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 21.2

The binding sites of Fluorine atom in the X-Ray Characterization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors (pdb code 5ow1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the X-Ray Characterization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors, PDB code: 5ow1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the X-Ray Characterization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Characterization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:35.7 occ:1.00 F12 A:AY8601 0.0 35.7 1.0 C7 A:AY8601 1.4 34.9 1.0 F13 A:AY8601 2.2 37.0 1.0 C4 A:AY8601 2.4 36.6 1.0 P8 A:AY8601 2.5 28.2 1.0 NE2 A:GLN520 2.9 15.0 1.0 C3 A:AY8601 2.9 37.7 1.0 O9 A:AY8601 2.9 26.6 1.0 O10 A:AY8601 3.0 23.7 1.0 O A:HOH714 3.1 18.8 1.0 CG2 A:THR517 3.6 16.9 1.0 C5 A:AY8601 3.6 40.4 1.0 O A:HOH755 3.7 32.1 1.0 CD A:GLN520 3.8 17.2 1.0 O11 A:AY8601 3.9 32.5 1.0 OG1 A:THR517 4.2 13.3 1.0 C1 A:AY8601 4.2 38.3 1.0 OE1 A:GLN520 4.5 12.1 1.0 CG A:GLN520 4.5 12.4 1.0 OE1 A:GLN516 4.5 28.4 1.0 CB A:THR517 4.6 17.5 1.0 C6 A:AY8601 4.8 41.1 1.0 NZ A:LYS439 5.0 30.4 1.0

Fluorine binding site 2 out of 2 in the X-Ray Characterization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Characterization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:37.0 occ:1.00 F13 A:AY8601 0.0 37.0 1.0 C7 A:AY8601 1.4 34.9 1.0 F12 A:AY8601 2.2 35.7 1.0 C4 A:AY8601 2.4 36.6 1.0 P8 A:AY8601 2.4 28.2 1.0 C5 A:AY8601 2.8 40.4 1.0 O9 A:AY8601 2.8 26.6 1.0 O A:HOH714 2.9 18.8 1.0 O11 A:AY8601 3.1 32.5 1.0 C3 A:AY8601 3.7 37.7 1.0 O A:HOH922 3.8 46.2 1.0 NZ A:LYS439 3.8 30.4 1.0 O10 A:AY8601 3.8 23.7 1.0 C6 A:AY8601 4.2 41.1 1.0 O A:HOH743 4.2 28.0 1.0 NE2 A:GLN520 4.6 15.0 1.0 CG2 A:THR517 4.7 16.9 1.0 CE A:LYS439 4.7 33.6 1.0 C1 A:AY8601 4.8 38.3 1.0

M.R.Witten, L.Wissler, M.Snow, S.Geschwindner, J.A.Read, N.J.Brandon, A.C.Nairn, P.J.Lombroso, H.Kack, J.A.Ellman. X-Ray Characterization and Structure-Based Optimization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors. J. Med. Chem. V. 60 9299 2017.
ISSN: ISSN 1520-4804
PubMed: 29116812
DOI: 10.1021/ACS.JMEDCHEM.7B01292