Chlorine in PDB 5ovr: 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: 5ovr 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)	21.69 / 2.15
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.500, 64.320, 100.430, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 29.1

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

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl601 b:41.0 occ:1.00 CL7 A:AXK601 0.0 41.0 1.0 C26 A:AXK601 1.7 39.3 1.0 C25 A:AXK601 2.7 36.9 1.0 C22 A:AXK601 2.7 37.6 1.0 NE A:ARG443 3.1 36.6 1.0 CL8 A:AXK601 3.1 39.7 1.0 CZ A:ARG443 3.4 59.6 1.0 OD1 A:ASP437 3.4 29.2 1.0 CD A:ARG443 3.6 20.0 1.0 CA A:PRO436 3.6 9.2 1.0 CB A:PRO436 3.7 9.9 1.0 NH2 A:ARG443 3.8 47.4 1.0 C21 A:AXK601 4.0 32.5 1.0 C23 A:AXK601 4.0 34.5 1.0 NH1 A:ARG443 4.0 45.3 1.0 N A:ASP437 4.1 11.8 1.0 O A:HOH955 4.3 75.3 1.0 CG A:ARG443 4.4 10.6 1.0 O A:HOH906 4.4 31.1 1.0 C A:PRO436 4.5 14.4 1.0 C24 A:AXK601 4.5 34.4 1.0 N A:PRO436 4.7 8.6 1.0 CG A:ASP437 4.7 32.6 1.0 O A:TRP435 4.8 12.2 1.0 O A:GLN438 4.9 17.4 1.0 O A:HOH917 4.9 29.9 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl601 b:39.7 occ:1.00 CL8 A:AXK601 0.0 39.7 1.0 C22 A:AXK601 1.7 37.6 1.0 C26 A:AXK601 2.7 39.3 1.0 C23 A:AXK601 2.7 34.5 1.0 CL7 A:AXK601 3.1 41.0 1.0 O A:SER434 3.2 9.9 1.0 O A:HOH917 3.3 29.9 1.0 O A:HOH767 3.3 24.1 1.0 C A:SER434 3.4 10.0 1.0 CA A:SER434 3.7 6.9 1.0 CB A:SER434 3.9 11.6 1.0 C25 A:AXK601 4.0 36.9 1.0 C24 A:AXK601 4.0 34.4 1.0 C A:TRP435 4.0 11.4 1.0 O A:TRP435 4.0 12.2 1.0 N A:PRO436 4.0 8.6 1.0 CA A:PRO436 4.1 9.2 1.0 N A:TRP435 4.1 7.0 1.0 CB A:PRO436 4.3 9.9 1.0 CD A:ARG443 4.3 20.0 1.0 NH1 A:ARG443 4.5 45.3 1.0 C21 A:AXK601 4.5 32.5 1.0 CA A:TRP435 4.6 6.4 1.0 OG A:SER434 4.6 22.4 1.0 CD A:PRO436 4.7 8.3 1.0 NE A:ARG443 4.7 36.6 1.0 CZ A:ARG443 4.8 59.6 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