Fluorine in PDB 8t8q: 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: 8t8q 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)	43.61 / 2.27
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.093, 211.492, 55.853, 90, 96.37, 90
R / Rfree (%)	19.2 / 24.9

The structure of Identification of Gdc-1971 (Rly-1971), A SHP2 Inhibitor Designed For the Treatment of Solid Tumors also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Identification of Gdc-1971 (Rly-1971), A SHP2 Inhibitor Designed For the Treatment of Solid Tumors (pdb code 8t8q). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Identification of Gdc-1971 (Rly-1971), A SHP2 Inhibitor Designed For the Treatment of Solid Tumors, PDB code: 8t8q:
Jump to Fluorine binding site number: 1; 2;

Fluorine 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 Fluorine with other atoms in the F 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:F601 b:36.9 occ:1.00 F25 A:ZJX601 0.0 36.9 1.0 C24 A:ZJX601 1.3 37.1 1.0 C22 A:ZJX601 2.4 38.1 1.0 C18 A:ZJX601 2.4 40.4 1.0 C13 A:ZJX601 2.8 40.8 1.0 CL23 A:ZJX601 2.9 48.4 1.0 N14 A:ZJX601 3.0 44.6 1.0 CG A:GLN257 3.2 39.6 1.0 CD A:ARG111 3.5 43.4 1.0 CA A:LEU254 3.6 35.8 1.0 C21 A:ZJX601 3.7 38.4 1.0 C19 A:ZJX601 3.7 43.8 1.0 CD1 A:LEU254 3.8 35.1 1.0 CG A:ARG111 4.0 38.8 1.0 C12 A:ZJX601 4.0 45.0 1.0 O A:THR253 4.0 45.2 1.0 N15 A:ZJX601 4.1 44.0 1.0 N A:LEU254 4.1 41.6 1.0 C20 A:ZJX601 4.2 41.0 1.0 CB A:LEU254 4.2 38.0 1.0 CB A:GLN257 4.2 37.0 1.0 CD A:GLN257 4.2 49.6 1.0 NE A:ARG111 4.3 39.1 1.0 C A:THR253 4.3 43.1 1.0 H211 A:ZJX601 4.4 46.2 1.0 H191 A:ZJX601 4.4 52.7 1.0 H151 A:ZJX601 4.6 52.9 1.0 O A:LEU254 4.6 36.8 1.0 C16 A:ZJX601 4.6 39.7 1.0 C A:LEU254 4.6 34.9 1.0 CG A:LEU254 4.6 37.1 1.0 OE1 A:GLN257 4.7 52.1 1.0 CB A:PRO491 4.8 40.2 1.0 CG2 A:THR253 4.9 45.2 1.0 N11 A:ZJX601 4.9 40.6 1.0 NE2 A:GLN257 5.0 43.5 1.0

Fluorine 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 Fluorine with other atoms in the F 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:F601 b:42.7 occ:1.00 F25 B:ZJX601 0.0 42.7 1.0 C24 B:ZJX601 1.4 44.1 1.0 C22 B:ZJX601 2.4 44.5 1.0 C18 B:ZJX601 2.4 37.3 1.0 C13 B:ZJX601 2.9 37.5 1.0 CL23 B:ZJX601 2.9 48.6 1.0 CG B:GLN257 3.0 48.1 1.0 N14 B:ZJX601 3.0 44.8 1.0 CD1 B:LEU254 3.4 36.3 1.0 CA B:LEU254 3.5 37.8 1.0 CD B:ARG111 3.6 37.4 1.0 C21 B:ZJX601 3.7 42.6 1.0 C19 B:ZJX601 3.7 38.7 1.0 O B:THR253 3.9 42.9 1.0 CB B:GLN257 4.0 43.9 1.0 CD B:GLN257 4.0 49.5 1.0 C12 B:ZJX601 4.0 42.2 1.0 CB B:LEU254 4.0 38.2 1.0 CG B:ARG111 4.1 45.5 1.0 N B:LEU254 4.1 38.0 1.0 N15 B:ZJX601 4.1 43.0 1.0 C20 B:ZJX601 4.2 37.4 1.0 C B:THR253 4.3 42.0 1.0 O B:LEU254 4.4 33.0 1.0 CG B:LEU254 4.4 40.5 1.0 NE2 B:GLN257 4.4 46.5 1.0 NE B:ARG111 4.4 37.4 1.0 H211 B:ZJX601 4.4 51.2 1.0 H191 B:ZJX601 4.4 46.5 1.0 C B:LEU254 4.4 36.2 1.0 H151 B:ZJX601 4.7 51.6 1.0 C16 B:ZJX601 4.7 43.5 1.0 OE1 B:GLN257 4.8 46.9 1.0 N11 B:ZJX601 4.9 42.2 1.0 CB B:PRO491 4.9 40.9 1.0 CG2 B:THR253 5.0 40.4 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