Chlorine in PDB 6bn5: Non-Receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor Jlr-2

All present enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor Jlr-2:
3.1.3.48;

The structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor Jlr-2, PDB code: 6bn5 was solved by S.C.Blacklow, T.Stams, M.Fodor, J.R.Larochelle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.38 / 2.22
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.190, 212.234, 55.472, 90.00, 96.23, 90.00
R / Rfree (%)	23.6 / 29.2

The binding sites of Chlorine atom in the Non-Receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor Jlr-2 (pdb code 6bn5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Non-Receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor Jlr-2, PDB code: 6bn5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor Jlr-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Non-Receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor Jlr-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:60.9 occ:1.00 CL1 A:DZJ601 0.0 60.9 1.0 C1 A:DZJ601 1.7 55.3 1.0 C6 A:DZJ601 2.7 54.2 1.0 C2 A:DZJ601 2.8 52.0 1.0 CG2 A:THR253 3.4 38.2 1.0 O A:GLU250 3.8 37.2 1.0 N A:LEU254 3.8 29.6 1.0 CB A:PRO491 3.8 35.1 1.0 CB A:THR253 3.8 36.8 1.0 C5 A:DZJ601 4.0 52.8 1.0 C3 A:DZJ601 4.1 51.0 1.0 C A:THR253 4.1 32.4 1.0 CA A:LEU254 4.2 30.3 1.0 CG A:PRO491 4.2 40.4 1.0 CB A:LEU254 4.3 30.0 1.0 CG A:GLU250 4.3 51.7 1.0 CA A:THR253 4.6 29.4 1.0 C4 A:DZJ601 4.6 51.3 1.0 O A:THR253 4.7 31.9 1.0 C A:GLU250 4.8 39.3 1.0

Chlorine binding site 2 out of 2 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor Jlr-2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Non-Receptor Protein Tyrosine Phosphatase SHP2 F285S in Complex with Allosteric Inhibitor Jlr-2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:51.9 occ:1.00 CL1 B:DZJ601 0.0 51.9 1.0 C1 B:DZJ601 1.7 44.4 1.0 C6 B:DZJ601 2.7 42.2 1.0 C2 B:DZJ601 2.8 41.9 1.0 O B:GLU250 3.4 42.7 1.0 CG2 B:THR253 3.4 34.6 1.0 CB B:PRO491 3.6 39.6 1.0 CG B:PRO491 3.8 44.0 1.0 CB B:THR253 3.9 35.6 1.0 CG B:GLU250 3.9 50.4 1.0 N B:LEU254 3.9 33.4 1.0 C5 B:DZJ601 4.0 42.7 1.0 CG2 B:THR219 4.1 36.5 1.0 C3 B:DZJ601 4.1 41.0 1.0 C B:THR253 4.2 36.7 1.0 CA B:LEU254 4.3 32.0 1.0 CB B:LEU254 4.3 32.0 1.0 C B:GLU250 4.4 41.5 1.0 O B:THR253 4.6 35.2 1.0 CA B:THR253 4.6 32.9 1.0 C4 B:DZJ601 4.6 41.7 1.0 CA B:GLU250 4.7 39.5 1.0 OE1 B:GLU250 4.8 74.9 1.0 CD B:GLU250 4.8 76.8 1.0 CD1 B:LEU254 4.9 34.8 1.0 CB B:GLU250 4.9 40.7 1.0

J.R.Larochelle, M.Fodor, J.M.Ellegast, X.Liu, V.Vemulapalli, M.Mohseni, T.Stams, S.J.Buhrlage, K.Stegmaier, M.J.Lamarche, M.G.Acker, S.C.Blacklow. Identification of An Allosteric Benzothiazolopyrimidone Inhibitor of the Oncogenic Protein Tyrosine Phosphatase SHP2. Bioorg. Med. Chem. V. 25 6479 2017.
ISSN: ESSN 1464-3391
PubMed: 29089257
DOI: 10.1016/J.BMC.2017.10.025