Chlorine in PDB 5ovx: 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: 5ovx 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)	21.85 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.117, 64.124, 100.338, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 22.8

The binding sites of Chlorine atom in the X-Ray Characterization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors (pdb code 5ovx). 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: 5ovx:
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:41.5 occ:1.00 CL1 A:AY5601 0.0 41.5 1.0 C17 A:AY5601 1.7 40.8 1.0 C9 A:AY5601 2.7 39.6 1.0 C18 A:AY5601 2.7 44.1 1.0 CL2 A:AY5601 3.1 49.0 1.0 O A:SER434 3.3 24.7 1.0 C A:SER434 3.5 26.1 1.0 O A:HOH711 3.6 30.5 1.0 O A:HOH916 3.6 35.6 1.0 CA A:SER434 3.7 23.3 1.0 C8 A:AY5601 3.9 40.7 1.0 C11 A:AY5601 4.0 41.1 1.0 C A:TRP435 4.0 23.6 1.0 CB A:SER434 4.1 24.8 1.0 N A:PRO436 4.1 19.6 1.0 O A:TRP435 4.1 23.3 1.0 CA A:PRO436 4.1 20.8 1.0 N A:TRP435 4.2 22.2 1.0 NE A:ARG443 4.2 64.5 1.0 CB A:PRO436 4.2 22.1 1.0 C16 A:AY5601 4.5 41.2 1.0 CD A:ARG443 4.6 43.1 1.0 CA A:TRP435 4.7 20.1 1.0 CD A:PRO436 4.7 20.0 1.0 O A:HOH892 4.7 56.0 1.0 OG A:SER434 4.8 34.0 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:49.0 occ:1.00 CL2 A:AY5601 0.0 49.0 1.0 C18 A:AY5601 1.7 44.1 1.0 C11 A:AY5601 2.7 41.1 1.0 C17 A:AY5601 2.7 40.8 1.0 NE A:ARG443 3.0 64.5 1.0 CL1 A:AY5601 3.1 41.5 1.0 NH2 A:ARG443 3.4 77.8 1.0 CB A:PRO436 3.6 22.1 1.0 CZ A:ARG443 3.7 88.6 1.0 CA A:PRO436 3.7 20.8 1.0 OD1 A:ASP437 3.7 55.9 1.0 C16 A:AY5601 4.0 41.2 1.0 C9 A:AY5601 4.0 39.6 1.0 CD A:ARG443 4.1 43.1 1.0 O A:HOH806 4.1 48.0 1.0 N A:ASP437 4.2 24.9 1.0 CG A:ARG443 4.4 28.6 1.0 C8 A:AY5601 4.5 40.7 1.0 C A:PRO436 4.5 25.0 1.0 N A:PRO436 4.7 19.6 1.0 CG A:ASP437 4.8 53.8 1.0 O A:TRP435 4.9 23.3 1.0 NH1 A:ARG443 5.0 82.5 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