Chlorine in PDB 8u7w: Crystal Structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Inhibitor Compound 7

The structure of Crystal Structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Inhibitor Compound 7, PDB code: 8u7w 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)	29.87 / 2.05
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.51, 212.89, 55.64, 90, 95.92, 90
R / Rfree (%)	16.9 / 17.8

The binding sites of Chlorine atom in the Crystal Structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Inhibitor Compound 7 (pdb code 8u7w). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Inhibitor Compound 7, PDB code: 8u7w:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Inhibitor Compound 7


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 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:37.8 occ:1.00 CL1 A:W8I601 0.0 37.8 1.0 C25 A:W8I601 1.7 33.1 1.0 C24 A:W8I601 2.7 29.7 1.0 C20 A:W8I601 2.8 26.5 1.0 CL2 A:W8I601 3.1 40.9 1.0 S11 A:W8I601 3.2 25.9 1.0 CG A:GLN495 4.0 23.0 1.0 CD A:ARG111 4.0 25.6 1.0 C23 A:W8I601 4.0 28.6 1.0 C21 A:W8I601 4.1 24.6 1.0 NE A:ARG111 4.1 25.0 1.0 NH1 A:ARG111 4.2 28.5 1.0 CZ A:ARG111 4.2 23.9 1.0 CG A:GLN257 4.3 24.9 1.0 CB A:GLN495 4.4 19.0 1.0 CD A:GLN495 4.4 18.4 1.0 C22 A:W8I601 4.6 24.6 1.0 OE1 A:GLN257 4.6 26.8 1.0 NE2 A:GLN495 4.7 17.4 1.0 CB A:GLN257 4.7 27.8 1.0 O A:HOH879 4.7 37.2 1.0 C9 A:W8I601 4.7 22.5 1.0 CD A:GLN257 4.8 27.7 1.0 O A:HOH938 4.9 40.7 1.0 NH2 A:ARG111 5.0 25.1 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Inhibitor Compound 7


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 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:40.9 occ:1.00 CL2 A:W8I601 0.0 40.9 1.0 C24 A:W8I601 1.7 29.7 1.0 C25 A:W8I601 2.7 33.1 1.0 C23 A:W8I601 2.7 28.6 1.0 CL1 A:W8I601 3.1 37.8 1.0 NH1 A:ARG111 3.9 28.5 1.0 C20 A:W8I601 4.0 26.5 1.0 C22 A:W8I601 4.0 24.6 1.0 CG A:LYS492 4.2 28.8 1.0 CZ A:ARG111 4.3 23.9 1.0 O A:HOH947 4.4 36.3 1.0 O A:HOH979 4.4 42.4 1.0 NH2 A:ARG111 4.4 25.1 1.0 CE A:LYS492 4.5 47.6 1.0 C21 A:W8I601 4.5 24.6 1.0 O A:HOH924 4.7 38.9 1.0 CD A:LYS492 4.8 34.4 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Inhibitor Compound 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Inhibitor Compound 7 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:37.5 occ:1.00 CL1 B:W8I601 0.0 37.5 1.0 C25 B:W8I601 1.7 27.0 1.0 C24 B:W8I601 2.7 26.1 1.0 C20 B:W8I601 2.7 25.9 1.0 CL2 B:W8I601 3.0 44.2 1.0 S11 B:W8I601 3.1 29.1 1.0 C23 B:W8I601 4.0 26.6 1.0 CD B:ARG111 4.0 26.4 1.0 NE B:ARG111 4.0 27.0 1.0 CG B:GLN495 4.0 19.5 1.0 C21 B:W8I601 4.0 25.4 1.0 CZ B:ARG111 4.2 25.3 1.0 NH1 B:ARG111 4.3 25.1 1.0 CD B:GLN495 4.4 21.4 1.0 CG B:GLN257 4.4 24.0 1.0 CB B:GLN495 4.4 18.3 1.0 NE2 B:GLN495 4.5 18.9 1.0 C22 B:W8I601 4.5 28.0 1.0 O B:HOH920 4.6 38.0 1.0 C9 B:W8I601 4.7 26.5 1.0 CB B:GLN257 4.7 22.7 1.0 NH2 B:ARG111 4.9 26.9 1.0 NE2 B:GLN257 4.9 25.5 1.0 N10 B:W8I601 5.0 29.1 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Inhibitor Compound 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Non-Receptor Protein Tyrosine Phosphatase SHP2 in Complex with Inhibitor Compound 7 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:44.2 occ:1.00 CL2 B:W8I601 0.0 44.2 1.0 C24 B:W8I601 1.7 26.1 1.0 C25 B:W8I601 2.7 27.0 1.0 C23 B:W8I601 2.7 26.6 1.0 CL1 B:W8I601 3.0 37.5 1.0 C20 B:W8I601 4.0 25.9 1.0 NH1 B:ARG111 4.0 25.1 1.0 C22 B:W8I601 4.0 28.0 1.0 CZ B:ARG111 4.3 25.3 1.0 NH2 B:ARG111 4.4 26.9 1.0 O B:HOH1017 4.5 41.9 1.0 CG B:LYS492 4.5 27.3 1.0 C21 B:W8I601 4.6 25.4 1.0 O B:HOH863 4.6 38.3 1.0 CE B:LYS492 4.7 35.6 1.0 NE B:ARG111 5.0 27.0 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