Chlorine in PDB 8t7q: Identification of Gdc-1971 (Rly-1971), A SHP2 Inhibitor Designed For the Treatment of Solid Tumors

All present enzymatic activity of Identification of Gdc-1971 (Rly-1971), A SHP2 Inhibitor Designed For the Treatment of Solid Tumors:
3.1.3.48;

The structure of Identification of Gdc-1971 (Rly-1971), A SHP2 Inhibitor Designed For the Treatment of Solid Tumors, PDB code: 8t7q was solved by Y.Tang, V.Nguyen, J.D.Wilbur, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.40 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.788, 212.884, 55.736, 90, 96.31, 90
R / Rfree (%)	20.5 / 26.2

The binding sites of Chlorine atom in the Identification of Gdc-1971 (Rly-1971), A SHP2 Inhibitor Designed For the Treatment of Solid Tumors (pdb code 8t7q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Identification of Gdc-1971 (Rly-1971), A SHP2 Inhibitor Designed For the Treatment of Solid Tumors, PDB code: 8t7q:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Identification of Gdc-1971 (Rly-1971), A SHP2 Inhibitor Designed For the Treatment of Solid Tumors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Identification of Gdc-1971 (Rly-1971), A SHP2 Inhibitor Designed For the Treatment of Solid Tumors within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:50.3 occ:1.00 CL21 A:ZH5601 0.0 50.3 1.0 C20 A:ZH5601 1.7 39.6 1.0 C19 A:ZH5601 2.7 39.0 1.0 C15 A:ZH5601 2.7 45.6 1.0 H191 A:ZH5601 2.8 46.8 1.0 S14 A:ZH5601 3.0 42.3 1.0 CG A:GLN495 3.8 24.3 1.0 CD A:ARG111 3.9 39.1 1.0 NE A:ARG111 3.9 44.2 1.0 C18 A:ZH5601 4.0 43.6 1.0 C16 A:ZH5601 4.0 42.5 1.0 CG A:GLN257 4.1 38.9 1.0 CZ A:ARG111 4.2 43.1 1.0 NH1 A:ARG111 4.2 49.9 1.0 CB A:GLN495 4.2 31.6 1.0 CD A:GLN495 4.3 36.0 1.0 C17 A:ZH5601 4.5 38.1 1.0 CB A:GLN257 4.5 35.1 1.0 NE2 A:GLN495 4.5 31.7 1.0 C13 A:ZH5601 4.6 47.2 1.0 H181 A:ZH5601 4.7 52.4 1.0 H161 A:ZH5601 4.7 51.1 1.0 CD A:GLN257 4.9 48.1 1.0 OE1 A:GLN257 4.9 45.2 1.0 NH2 A:ARG111 4.9 44.1 1.0 OE1 A:GLN495 4.9 31.1 1.0

Chlorine binding site 2 out of 2 in the Identification of Gdc-1971 (Rly-1971), A SHP2 Inhibitor Designed For the Treatment of Solid Tumors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Identification of Gdc-1971 (Rly-1971), A SHP2 Inhibitor Designed For the Treatment of Solid Tumors within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:56.8 occ:1.00 CL21 B:ZH5601 0.0 56.8 1.0 C20 B:ZH5601 1.7 50.3 1.0 C19 B:ZH5601 2.7 48.7 1.0 C15 B:ZH5601 2.7 50.9 1.0 H191 B:ZH5601 2.8 58.5 1.0 S14 B:ZH5601 3.0 44.2 1.0 CG B:GLN257 3.8 37.6 1.0 CD B:ARG111 3.9 41.2 1.0 C18 B:ZH5601 4.0 43.6 1.0 C16 B:ZH5601 4.0 47.2 1.0 CG B:GLN495 4.0 29.2 1.0 NH1 B:ARG111 4.1 48.0 1.0 NE B:ARG111 4.1 43.8 1.0 OE1 B:GLN257 4.2 47.5 1.0 CZ B:ARG111 4.2 47.7 1.0 CB B:GLN257 4.3 36.4 1.0 CD B:GLN495 4.3 31.0 1.0 CD B:GLN257 4.4 40.8 1.0 NE2 B:GLN495 4.5 31.1 1.0 C17 B:ZH5601 4.5 42.2 1.0 CB B:GLN495 4.5 31.6 1.0 O B:HOH733 4.6 51.1 1.0 C13 B:ZH5601 4.6 40.7 1.0 H181 B:ZH5601 4.7 52.4 1.0 H161 B:ZH5601 4.7 56.7 1.0

A.M.Taylor, B.R.Williams, F.Giordanetto, E.H.Kelley, A.Lescarbeau, K.Shortsleeves, Y.Tang, W.P.Walters, A.Arrazate, C.Bowman, E.Brophy, E.W.Chan, G.Deshmukh, J.B.Greisman, T.L.Hunsaker, D.R.Kipp, P.Saenz Lopez-Larrocha, D.Maddalo, I.J.Martin, P.Maragakis, M.Merchant, M.Murcko, H.Nisonoff, V.Nguyen, V.Nguyen, O.Orozco, C.Owen, L.Pierce, M.Schmidt, D.E.Shaw, S.Smith, E.Therrien, J.C.Tran, J.Watters, N.J.Waters, J.Wilbur, L.Willmore. Identification of Gdc-1971 (Rly-1971), A SHP2 Inhibitor Designed For the Treatment of Solid Tumors. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 37774359
DOI: 10.1021/ACS.JMEDCHEM.3C00483