Bromine in PDB 6mda: Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-Pyridine 4

All present enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-Pyridine 4:
3.1.3.48;

The structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-Pyridine 4, PDB code: 6mda was solved by M.Fodor, T.Stams, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.80 / 2.21
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.630, 213.290, 56.000, 90.00, 96.86, 90.00
R / Rfree (%)	18.8 / 25.1

The binding sites of Bromine atom in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-Pyridine 4 (pdb code 6mda). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-Pyridine 4, PDB code: 6mda:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-Pyridine 4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-Pyridine 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br601 b:50.1 occ:1.00 BR1 A:JED601 0.0 50.1 1.0 C18 A:JED601 1.9 38.6 1.0 C17 A:JED601 2.8 33.5 1.0 C19 A:JED601 2.9 33.7 1.0 O A:HOH883 3.5 42.9 1.0 O A:HOH1032 3.6 42.9 1.0 O A:HOH984 3.6 48.0 1.0 NH2 A:ARG111 3.7 36.5 1.0 CZ A:ARG111 4.1 41.5 1.0 CG A:LYS492 4.1 28.0 1.0 CG A:GLN495 4.1 33.8 1.0 C16 A:JED601 4.2 31.7 1.0 C20 A:JED601 4.2 32.7 1.0 CA A:LYS492 4.3 25.4 1.0 NH1 A:ARG111 4.3 33.6 1.0 O A:HOH954 4.3 55.3 1.0 CB A:GLN495 4.3 28.7 1.0 CB A:LYS492 4.4 26.2 1.0 C15 A:JED601 4.7 32.0 1.0 NE A:ARG111 4.8 24.1 1.0 O A:LYS492 4.9 29.8 1.0

Bromine binding site 2 out of 2 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-Pyridine 4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-Pyridine 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br601 b:48.0 occ:1.00 BR1 B:JED601 0.0 48.0 1.0 C18 B:JED601 1.9 37.3 1.0 C17 B:JED601 2.9 32.7 1.0 C19 B:JED601 2.9 28.5 1.0 NH2 B:ARG111 3.8 27.4 1.0 CG B:LYS492 4.0 28.0 1.0 O B:HOH922 4.1 31.8 1.0 NH1 B:ARG111 4.1 33.4 1.0 O B:HOH973 4.1 53.0 1.0 O B:HOH965 4.1 48.6 1.0 O B:HOH865 4.1 56.3 1.0 CZ B:ARG111 4.1 37.9 1.0 NZ B:LYS492 4.2 67.0 1.0 C16 B:JED601 4.2 29.3 1.0 C20 B:JED601 4.2 26.6 1.0 CG B:GLN495 4.2 23.0 1.0 CA B:LYS492 4.2 24.1 1.0 CB B:GLN495 4.3 20.2 1.0 CB B:LYS492 4.4 25.2 1.0 CE B:LYS492 4.5 51.4 1.0 C15 B:JED601 4.7 28.4 1.0 O B:LYS492 4.8 28.1 1.0 CD B:LYS492 4.8 29.5 1.0 NE B:ARG111 5.0 22.4 1.0

J.T.Bagdanoff, Z.Chen, M.Acker, Y.N.Chen, H.Chan, M.Dore, B.Firestone, M.Fodor, J.Fortanet, M.Hentemann, M.Kato, R.Koenig, L.R.Labonte, S.Liu, M.Mohseni, R.Ntaganda, P.Sarver, T.Smith, M.Sendzik, T.Stams, S.Spence, C.Towler, H.Wang, P.Wang, S.L.Williams, M.J.Lamarche. Optimization of Fused Bicyclic Allosteric SHP2 Inhibitors. J. Med. Chem. V. 62 1781 2019.
ISSN: ISSN 1520-4804
PubMed: 30688462
DOI: 10.1021/ACS.JMEDCHEM.8B01725