Fluorine in PDB 7uks: Crystal Structure of SOS1 with Phthalazine Inhibitor Bound (Compound 15)

The structure of Crystal Structure of SOS1 with Phthalazine Inhibitor Bound (Compound 15), PDB code: 7uks was solved by R.J.Gunn, J.D.Lawson, J.M.Ketcham, M.A.Marx, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	61.94 / 2.29
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.792, 89.102, 172.316, 90, 90, 90
R / Rfree (%)	24.2 / 27.5

The binding sites of Fluorine atom in the Crystal Structure of SOS1 with Phthalazine Inhibitor Bound (Compound 15) (pdb code 7uks). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of SOS1 with Phthalazine Inhibitor Bound (Compound 15), PDB code: 7uks:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of SOS1 with Phthalazine Inhibitor Bound (Compound 15)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of SOS1 with Phthalazine Inhibitor Bound (Compound 15) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:62.6 occ:1.00 F A:NL01101 0.0 62.6 1.0 C1N A:NL01101 1.3 65.2 1.0 F1 A:NL01101 2.2 68.6 1.0 F12 A:NL01101 2.2 68.9 1.0 C1L A:NL01101 2.4 63.6 1.0 C1M A:NL01101 3.1 64.6 1.0 C1K A:NL01101 3.1 63.5 1.0 C1I A:NL01101 3.5 63.0 1.0 CG A:LYS898 3.8 66.7 1.0 CD A:LYS898 4.0 59.3 1.0 CB A:LYS898 4.1 70.9 1.0 CE A:LYS898 4.2 67.4 1.0 C1F A:NL01101 4.4 60.8 1.0 CA A:LYS898 4.6 73.5 1.0 O A:LYS898 4.7 70.7 1.0 C1H A:NL01101 4.7 60.3 1.0 OE2 A:GLU902 4.7 92.5 1.0 CG A:GLU902 4.9 79.4 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of SOS1 with Phthalazine Inhibitor Bound (Compound 15)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of SOS1 with Phthalazine Inhibitor Bound (Compound 15) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:68.6 occ:1.00 F1 A:NL01101 0.0 68.6 1.0 C1N A:NL01101 1.3 65.2 1.0 F A:NL01101 2.2 62.6 1.0 F12 A:NL01101 2.2 68.9 1.0 C1L A:NL01101 2.4 63.6 1.0 C1I A:NL01101 2.7 63.0 1.0 CD1 A:PHE890 3.2 67.2 1.0 CB A:PHE890 3.4 67.5 1.0 CG A:PHE890 3.5 64.0 1.0 C1K A:NL01101 3.7 63.5 1.0 CE A:LYS898 3.9 67.4 1.0 CG A:LYS898 4.0 66.7 1.0 C1H A:NL01101 4.0 60.3 1.0 CE1 A:PHE890 4.1 67.6 1.0 CD A:LYS898 4.3 59.3 1.0 C1M A:NL01101 4.4 64.6 1.0 O A:PHE890 4.4 74.3 1.0 CA A:PHE890 4.5 66.5 1.0 CD2 A:PHE890 4.5 62.1 1.0 NZ A:LYS898 4.6 77.2 1.0 C A:PHE890 4.8 71.1 1.0 C1F A:NL01101 4.8 60.8 1.0 C1G A:NL01101 4.9 61.4 1.0 CB A:LYS898 5.0 70.9 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of SOS1 with Phthalazine Inhibitor Bound (Compound 15)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of SOS1 with Phthalazine Inhibitor Bound (Compound 15) within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:68.9 occ:1.00 F12 A:NL01101 0.0 68.9 1.0 C1N A:NL01101 1.3 65.2 1.0 F1 A:NL01101 2.2 68.6 1.0 F A:NL01101 2.2 62.6 1.0 C1L A:NL01101 2.4 63.6 1.0 C1K A:NL01101 3.1 63.5 1.0 C1M A:NL01101 3.2 64.6 1.0 CG A:LYS898 3.4 66.7 1.0 C1I A:NL01101 3.4 63.0 1.0 CA A:LYS898 3.6 73.5 1.0 CD2 A:LEU901 3.7 57.5 1.0 CB A:LYS898 3.8 70.9 1.0 O A:LYS898 4.1 70.7 1.0 CD1 A:PHE890 4.1 67.2 1.0 CB A:LEU901 4.2 64.2 1.0 CD A:LYS898 4.3 59.3 1.0 C A:LYS898 4.4 72.4 1.0 C1F A:NL01101 4.4 60.8 1.0 CG A:LEU901 4.4 65.5 1.0 CE A:LYS898 4.6 67.4 1.0 CE1 A:PHE890 4.6 67.6 1.0 C1H A:NL01101 4.6 60.3 1.0 N A:LYS898 4.6 76.5 1.0 O A:GLN897 4.8 71.0 1.0 CG2 A:ILE893 4.9 66.5 1.0 CG A:PHE890 5.0 64.0 1.0 C1G A:NL01101 5.0 61.4 1.0

J.M.Ketcham, J.Haling, S.Khare, V.Bowcut, D.M.Briere, A.C.Burns, R.J.Gunn, A.Ivetac, J.Kuehler, S.Kulyk, J.Laguer, J.D.Lawson, K.Moya, N.Nguyen, L.Rahbaek, B.Saechao, C.R.Smith, N.Sudhakar, N.C.Thomas, L.Vegar, D.Vanderpool, X.Wang, L.Yan, P.Olson, J.G.Christensen, M.A.Marx. Design and Discovery of MRTX0902, A Potent, Selective, Brain-Penetrant, and Orally Bioavailable Inhibitor of the SOS1:Kras Protein-Protein Interaction. J.Med.Chem. V. 65 9678 2022.
ISSN: ISSN 0022-2623
PubMed: 35833726
DOI: 10.1021/ACS.JMEDCHEM.2C00741