Chlorine in PDB 8u7x: Crystal Structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Inhibitor Compound 24

The structure of Crystal Structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Inhibitor Compound 24, PDB code: 8u7x was solved by T.C.Mou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.71 / 2.06
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.44, 213.2, 55.77, 90, 96.36, 90
R / Rfree (%)	16.8 / 17.5

The binding sites of Chlorine atom in the Crystal Structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Inhibitor Compound 24 (pdb code 8u7x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Inhibitor Compound 24, PDB code: 8u7x:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Inhibitor Compound 24


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Inhibitor Compound 24 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:30.2 occ:1.00 CL1 A:WAB601 0.0 30.2 1.0 C29 A:WAB601 1.7 27.4 1.0 C24 A:WAB601 2.7 22.0 1.0 C28 A:WAB601 2.7 25.0 1.0 N30 A:WAB601 3.0 31.4 1.0 S11 A:WAB601 3.2 25.2 1.0 CG A:GLN495 3.9 19.8 1.0 N27 A:WAB601 4.0 28.2 1.0 C25 A:WAB601 4.0 24.2 1.0 CD A:ARG111 4.1 29.4 1.0 NE A:ARG111 4.2 26.5 1.0 CG A:GLN257 4.2 24.1 1.0 CZ A:ARG111 4.3 26.8 1.0 NH1 A:ARG111 4.3 30.1 1.0 CD A:GLN495 4.3 20.0 1.0 CB A:GLN495 4.4 19.8 1.0 O A:HOH959 4.4 29.6 1.0 C26 A:WAB601 4.5 25.2 1.0 CB A:GLN257 4.5 21.4 1.0 NE2 A:GLN495 4.5 19.4 1.0 C2 A:WAB601 4.7 21.0 1.0 O A:HOH708 4.8 41.2 1.0 OE1 A:GLN257 4.9 31.1 1.0 NH2 A:ARG111 4.9 31.0 1.0 CD A:GLN257 4.9 30.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Inhibitor Compound 24


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Inhibitor Compound 24 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:30.9 occ:1.00 CL1 B:WAB601 0.0 30.9 1.0 C29 B:WAB601 1.7 23.8 1.0 C24 B:WAB601 2.7 24.8 1.0 C28 B:WAB601 2.7 27.2 1.0 N30 B:WAB601 3.1 29.9 1.0 S11 B:WAB601 3.1 25.1 1.0 CG B:GLN495 3.9 16.6 1.0 N27 B:WAB601 4.0 24.9 1.0 CG B:GLN257 4.0 24.5 1.0 C25 B:WAB601 4.0 21.6 1.0 CD B:ARG111 4.1 26.1 1.0 OE1 B:GLN257 4.1 31.0 1.0 NE B:ARG111 4.2 24.8 1.0 CD B:GLN495 4.2 19.1 1.0 NE2 B:GLN495 4.3 15.1 1.0 CZ B:ARG111 4.4 23.7 1.0 NH1 B:ARG111 4.4 25.8 1.0 CB B:GLN495 4.4 16.8 1.0 CD B:GLN257 4.4 24.4 1.0 CB B:GLN257 4.5 20.0 1.0 C26 B:WAB601 4.5 25.5 1.0 O B:HOH936 4.6 27.1 1.0 C2 B:WAB601 4.7 25.2 1.0 OE1 B:GLN495 4.9 19.1 1.0

M.S.A.Elsayed, J.F.Blake, M.L.Boys, E.Brown, B.D.Chapsal, M.J.Chicarelli, A.W.Cook, J.B.Fell, J.P.Fischer, L.Hanson, C.Lemieux, M.C.Martinson, J.Mccown, O.T.Mcnulty, M.J.Mejia, N.A.Neitzel, J.N.Otten, M.E.Rodriguez, D.Wilcox, C.E.Wong, Y.Zhou, R.J.Hinklin. Discovery of 5-Azaquinoxaline Derivatives As Potent and Orally Bioavailable Allosteric SHP2 Inhibitors. Acs Med.Chem.Lett. V. 14 1673 2023.
ISSN: ISSN 1948-5875
PubMed: 38116446
DOI: 10.1021/ACSMEDCHEMLETT.3C00310