Chlorine in PDB 6bmr: Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP244

All present enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP244:
3.1.3.48;

The structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP244, PDB code: 6bmr was solved by T.Stams, M.Fodor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	107.00 / 2.21
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.230, 214.660, 56.030, 90.00, 96.96, 90.00
R / Rfree (%)	16.7 / 22.4

The binding sites of Chlorine atom in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP244 (pdb code 6bmr). 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 in Complex with Allosteric Inhibitor SHP244, PDB code: 6bmr:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP244


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 in Complex with Allosteric Inhibitor SHP244 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:33.7 occ:1.00 CL1 A:DZV601 0.0 33.7 1.0 C4 A:DZV601 1.7 33.6 1.0 C3 A:DZV601 2.7 31.8 1.0 C5 A:DZV601 2.7 31.1 1.0 C2 A:DZV601 2.9 29.4 1.0 O A:HOH893 3.0 31.1 1.0 O A:ASN281 3.3 26.8 1.0 CA A:ASN281 3.5 26.8 1.0 CB A:ASN281 3.6 30.9 1.0 CD1 A:LEU283 3.7 25.8 1.0 C A:ASN281 3.8 27.1 1.0 OD1 A:ASN281 3.9 30.0 1.0 CG A:ASN281 4.0 41.4 1.0 C8 A:DZV601 4.0 34.3 1.0 C6 A:DZV601 4.1 31.0 1.0 CD1 A:TYR80 4.2 29.6 1.0 N2 A:DZV601 4.4 32.2 1.0 CG A:LEU283 4.4 24.5 1.0 NH2 A:ARG265 4.5 22.9 1.0 C7 A:DZV601 4.6 33.2 1.0 O A:LYS280 4.6 27.5 1.0 CE1 A:TYR80 4.7 30.5 1.0 O A:HOH721 4.7 32.7 1.0 N A:ASN281 4.8 27.0 1.0 N A:ILE282 5.0 22.9 1.0 CE1 A:PHE71 5.0 28.8 1.0 CG A:TYR80 5.0 27.8 1.0

Chlorine binding site 2 out of 2 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP244


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 in Complex with Allosteric Inhibitor SHP244 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:42.6 occ:1.00 CL1 B:DZV601 0.0 42.6 1.0 C4 B:DZV601 1.7 37.0 1.0 C5 B:DZV601 2.7 34.3 1.0 C3 B:DZV601 2.7 32.7 1.0 C2 B:DZV601 3.0 23.9 1.0 O B:HOH849 3.1 35.7 1.0 O B:ASN281 3.2 29.9 1.0 CA B:ASN281 3.4 27.0 1.0 CB B:ASN281 3.6 28.6 1.0 C B:ASN281 3.7 29.1 1.0 CD1 B:LEU283 3.7 24.8 1.0 ND2 B:ASN281 3.7 40.3 1.0 CG B:ASN281 4.0 44.0 1.0 C6 B:DZV601 4.0 34.1 1.0 C8 B:DZV601 4.1 34.2 1.0 CG B:LEU283 4.3 24.6 1.0 CD1 B:TYR80 4.3 34.8 1.0 N2 B:DZV601 4.5 25.8 1.0 C7 B:DZV601 4.5 35.2 1.0 NH1 B:ARG265 4.6 24.6 1.0 O B:LYS280 4.6 28.7 1.0 N B:ASN281 4.7 27.9 1.0 CE1 B:TYR80 4.8 35.4 1.0 O B:HOH745 4.8 29.3 1.0 N B:ILE282 4.9 22.9 1.0

M.Fodor, E.Price, P.Wang, H.Lu, A.Argintaru, Z.Chen, M.Glick, H.X.Hao, M.Kato, R.Koenig, J.R.Larochelle, G.Liu, E.Mcneill, D.Majumdar, G.A.Nishiguchi, L.B.Perez, G.Paris, C.M.Quinn, T.Ramsey, M.Sendzik, M.D.Shultz, S.L.Williams, T.Stams, S.C.Blacklow, M.G.Acker, M.J.Lamarche. Dual Allosteric Inhibition of SHP2 Phosphatase. Acs Chem. Biol. V. 13 647 2018.
ISSN: ESSN 1554-8937
PubMed: 29304282
DOI: 10.1021/ACSCHEMBIO.7B00980