Chlorine in PDB 7jvm: Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor TNO155

All present enzymatic activity of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor TNO155:
3.1.3.48;

The structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor TNO155, PDB code: 7jvm 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)	106.28 / 2.17
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.292, 212.561, 55.752, 90.00, 96.72, 90.00
R / Rfree (%)	19.2 / 23.6

The binding sites of Chlorine atom in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor TNO155 (pdb code 7jvm). 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 TNO155, PDB code: 7jvm:
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 TNO155


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 TNO155 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:32.9 occ:1.00 CL1 A:VKS601 0.0 32.9 1.0 C3 A:VKS601 1.7 29.7 1.0 C4 A:VKS601 2.7 28.2 1.0 C2 A:VKS601 2.7 28.2 1.0 N7 A:VKS601 3.0 28.2 1.0 S1 A:VKS601 3.1 28.0 1.0 CG A:GLN257 3.5 31.3 1.0 CG A:GLN495 3.6 29.7 1.0 CB A:GLN257 3.8 30.1 1.0 CD A:GLN495 3.9 34.5 1.0 CB A:GLN495 3.9 25.1 1.0 N1 A:VKS601 4.0 27.3 1.0 C5 A:VKS601 4.0 27.6 1.0 CD A:ARG111 4.1 24.9 1.0 CD1 A:LEU254 4.2 25.0 1.0 NE2 A:GLN495 4.3 33.9 1.0 NE A:ARG111 4.3 27.4 1.0 NH1 A:ARG111 4.3 30.1 1.0 OE1 A:GLN495 4.3 35.9 1.0 OE1 A:GLN257 4.4 36.4 1.0 CD A:GLN257 4.4 33.4 1.0 CZ A:ARG111 4.4 30.4 1.0 C1 A:VKS601 4.5 27.2 1.0 C6 A:VKS601 4.8 27.3 1.0 O A:PRO491 4.8 24.0 1.0

Chlorine binding site 2 out of 2 in the Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor TNO155


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 TNO155 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:30.5 occ:1.00 CL1 B:VKS601 0.0 30.5 1.0 C3 B:VKS601 1.7 28.8 1.0 C4 B:VKS601 2.8 28.0 1.0 C2 B:VKS601 2.8 27.7 1.0 N7 B:VKS601 3.1 26.3 1.0 O B:HOH848 3.1 38.7 1.0 S1 B:VKS601 3.2 27.8 1.0 CG B:GLN257 3.4 31.0 1.0 CG B:GLN495 3.6 24.3 1.0 CD B:GLN495 3.7 27.4 1.0 CB B:GLN257 3.7 27.8 1.0 CB B:GLN495 3.8 22.7 1.0 OE1 B:GLN495 4.0 29.0 1.0 N1 B:VKS601 4.0 27.7 1.0 C5 B:VKS601 4.1 27.8 1.0 NE2 B:GLN495 4.1 27.0 1.0 OE1 B:GLN257 4.1 37.8 1.0 CD1 B:LEU254 4.2 22.3 1.0 CD B:GLN257 4.2 36.2 1.0 CD B:ARG111 4.3 28.4 1.0 NH1 B:ARG111 4.3 36.8 1.0 NE B:ARG111 4.4 32.2 1.0 CZ B:ARG111 4.5 36.3 1.0 C1 B:VKS601 4.5 27.2 1.0 C6 B:VKS601 4.9 27.5 1.0 O B:PRO491 4.9 22.4 1.0

M.J.Lamarche, M.Acker, A.Argintaru, D.Bauer, J.Boisclair, H.Chan, C.H.Chen, Y.N.Chen, Z.Chen, Z.Deng, M.Dore, D.Dunstan, J.Fan, P.Fekkes, B.Firestone, M.Fodor, J.Garcia-Fortanet, P.D.Fortin, C.Fridrich, J.Giraldes, M.Glick, D.Grunenfelder, H.X.Hao, M.Hentemann, S.Ho, A.Jouk, Z.B.Kang, R.Karki, M.Kato, N.Keen, R.Koenig, L.R.Labonte, J.Larrow, G.Liu, S.Liu, D.Majumdar, S.Mathieu, M.J.Meyer, M.Mohseni, R.Ntaganda, M.Palermo, L.Perez, M.Pu, T.Ramsey, J.Reilly, P.Sarver, W.R.Sellers, M.Sendzik, M.D.Shultz, J.Slisz, K.Slocum, T.Smith, S.Spence, T.Stams, C.Straub, V.Tamez Jr., B.B.Toure, C.Towler, P.Wang, H.Wang, S.L.Williams, F.Yang, B.Yu, J.H.Zhang, S.Zhu. Identification of TNO155, An Allosteric SHP2 Inhibitor For the Treatment of Cancer. J.Med.Chem. V. 63 13578 2020.
ISSN: ISSN 0022-2623
PubMed: 32910655
DOI: 10.1021/ACS.JMEDCHEM.0C01170