Fluorine in PDB 6scm: SOS1 in Complex with Inhibitor Bi-3406

The structure of SOS1 in Complex with Inhibitor Bi-3406, PDB code: 6scm was solved by D.Kessler, G.Fischer, J.Ramharter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	84.46 / 1.87
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.007, 78.740, 168.924, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 22

The binding sites of Fluorine atom in the SOS1 in Complex with Inhibitor Bi-3406 (pdb code 6scm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the SOS1 in Complex with Inhibitor Bi-3406, PDB code: 6scm:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the SOS1 in Complex with Inhibitor Bi-3406


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of SOS1 in Complex with Inhibitor Bi-3406 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1108 b:35.5 occ:1.00 F30 A:L7H1108 0.0 35.5 1.0 C29 A:L7H1108 1.3 31.4 1.0 F32 A:L7H1108 2.1 31.9 1.0 F31 A:L7H1108 2.1 30.9 1.0 C27 A:L7H1108 2.3 25.8 1.0 H56 A:L7H1108 2.7 23.4 0.0 N3 A:IMD1102 2.8 39.0 1.0 C28 A:L7H1108 2.9 23.5 1.0 HG3 A:GLU902 3.0 27.3 0.0 HG2 A:GLU902 3.1 27.6 0.0 OE2 A:GLU902 3.2 41.7 1.0 C2 A:IMD1102 3.3 36.6 1.0 CG A:GLU902 3.4 27.5 1.0 C26 A:L7H1108 3.5 21.7 1.0 HE2 A:LYS898 3.6 68.3 0.0 HB3 A:LYS898 3.7 28.6 0.0 N3 A:IMD1101 3.7 53.5 1.0 H55 A:L7H1108 3.8 21.6 0.0 CD A:GLU902 3.8 40.6 1.0 HG2 A:LYS898 3.8 43.8 0.0 C4 A:IMD1102 4.1 39.1 1.0 C22 A:L7H1108 4.2 21.7 1.0 C2 A:IMD1101 4.2 53.4 1.0 HA A:LYS898 4.4 25.6 0.0 O A:LYS898 4.4 29.6 1.0 CB A:LYS898 4.5 28.6 1.0 N1 A:IMD1102 4.5 35.4 1.0 CE A:LYS898 4.6 68.1 1.0 CG A:LYS898 4.6 43.9 1.0 HB3 A:LEU901 4.6 17.8 0.0 HE3 A:LYS898 4.6 67.9 0.0 HD23 A:LEU901 4.6 21.9 0.0 C25 A:L7H1108 4.6 20.8 1.0 C4 A:IMD1101 4.7 53.0 1.0 CA A:LYS898 4.8 25.7 1.0 CB A:GLU902 4.8 21.8 1.0 HB3 A:PHE890 4.9 20.8 0.0 HD1 A:PHE890 4.9 22.7 0.0 HA A:GLU902 4.9 19.9 0.0 C24 A:L7H1108 4.9 21.6 1.0 H50 A:L7H1108 4.9 19.5 0.0 C5 A:IMD1102 5.0 37.5 1.0 OE1 A:GLU902 5.0 41.5 1.0 C A:LYS898 5.0 30.7 1.0 H38 A:L7H1108 5.0 24.2 0.0

Fluorine binding site 2 out of 3 in the SOS1 in Complex with Inhibitor Bi-3406


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of SOS1 in Complex with Inhibitor Bi-3406 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1108 b:30.9 occ:1.00 F31 A:L7H1108 0.0 30.9 1.0 C29 A:L7H1108 1.3 31.4 1.0 F32 A:L7H1108 2.1 31.9 1.0 F30 A:L7H1108 2.1 35.5 1.0 C27 A:L7H1108 2.4 25.8 1.0 H55 A:L7H1108 2.4 21.6 0.0 C26 A:L7H1108 2.8 21.7 1.0 HD1 A:PHE890 2.9 22.7 0.0 HB3 A:PHE890 2.9 20.8 0.0 HG2 A:LYS898 2.9 43.8 0.0 N3 A:IMD1101 3.1 53.5 1.0 HE2 A:LYS898 3.3 68.3 0.0 CD1 A:PHE890 3.4 22.8 1.0 HE3 A:LYS898 3.4 67.9 0.0 C4 A:IMD1101 3.6 53.0 1.0 C28 A:L7H1108 3.6 23.5 1.0 CG A:PHE890 3.8 21.5 1.0 CB A:PHE890 3.8 20.8 1.0 CE A:LYS898 3.8 68.1 1.0 C2 A:IMD1101 3.9 53.4 1.0 CG A:LYS898 3.9 43.9 1.0 H56 A:L7H1108 4.0 23.4 0.0 HD23 A:LEU901 4.1 21.9 0.0 HB3 A:LYS898 4.1 28.6 0.0 C25 A:L7H1108 4.2 20.8 1.0 CE1 A:PHE890 4.2 22.7 1.0 HA A:LYS898 4.2 25.6 0.0 HB2 A:PHE890 4.3 20.7 0.0 HE1 A:PHE890 4.4 22.6 0.0 C5 A:IMD1101 4.5 52.3 1.0 CD A:LYS898 4.5 55.5 1.0 CB A:LYS898 4.5 28.6 1.0 C2 A:IMD1102 4.6 36.6 1.0 N3 A:IMD1102 4.6 39.0 1.0 N1 A:IMD1101 4.6 53.3 1.0 HG3 A:LYS898 4.6 43.9 0.0 HG3 A:GLU902 4.6 27.3 0.0 C22 A:L7H1108 4.8 21.7 1.0 HA A:PHE890 4.8 19.6 0.0 CD2 A:PHE890 4.8 20.8 1.0 O A:PHE890 4.8 26.9 1.0 H58 A:L7H1108 4.8 18.8 0.0 CA A:PHE890 4.9 19.6 1.0 CA A:LYS898 4.9 25.7 1.0 HB3 A:LEU901 4.9 17.8 0.0 C24 A:L7H1108 5.0 21.6 1.0

Fluorine binding site 3 out of 3 in the SOS1 in Complex with Inhibitor Bi-3406


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of SOS1 in Complex with Inhibitor Bi-3406 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1108 b:31.9 occ:1.00 F32 A:L7H1108 0.0 31.9 1.0 C29 A:L7H1108 1.3 31.4 1.0 F30 A:L7H1108 2.1 35.5 1.0 F31 A:L7H1108 2.1 30.9 1.0 C27 A:L7H1108 2.3 25.8 1.0 HA A:LYS898 2.6 25.6 0.0 HG2 A:LYS898 2.8 43.8 0.0 H56 A:L7H1108 2.9 23.4 0.0 HD23 A:LEU901 2.9 21.9 0.0 HB3 A:LEU901 2.9 17.8 0.0 C28 A:L7H1108 3.0 23.5 1.0 HG3 A:GLU902 3.1 27.3 0.0 HB3 A:LYS898 3.2 28.6 0.0 O A:LYS898 3.4 29.6 1.0 C26 A:L7H1108 3.4 21.7 1.0 CA A:LYS898 3.4 25.7 1.0 CB A:LYS898 3.5 28.6 1.0 CG A:LYS898 3.6 43.9 1.0 H55 A:L7H1108 3.7 21.6 0.0 HD1 A:PHE890 3.8 22.7 0.0 C A:LYS898 3.8 30.7 1.0 CD2 A:LEU901 4.0 21.7 1.0 CB A:LEU901 4.0 17.7 1.0 CG A:GLU902 4.0 27.5 1.0 HG2 A:GLU902 4.0 27.6 0.0 HE2 A:LYS898 4.1 68.3 0.0 HG A:LEU901 4.1 21.6 0.0 HG3 A:LYS898 4.3 43.9 0.0 CG A:LEU901 4.3 21.6 1.0 C22 A:L7H1108 4.3 21.7 1.0 H A:GLU902 4.4 19.9 0.0 HB2 A:LEU901 4.4 17.6 0.0 CD1 A:PHE890 4.4 22.8 1.0 HD21 A:LEU901 4.5 21.6 0.0 HE1 A:PHE890 4.5 22.6 0.0 OE2 A:GLU902 4.6 41.7 1.0 HE3 A:LYS898 4.6 67.9 0.0 C25 A:L7H1108 4.6 20.8 1.0 HB2 A:LYS898 4.6 28.7 0.0 N A:GLU902 4.6 20.0 1.0 HD22 A:LEU901 4.6 21.7 0.0 CE A:LYS898 4.7 68.1 1.0 CD A:GLU902 4.7 40.6 1.0 N A:LYS898 4.7 26.6 1.0 N3 A:IMD1102 4.7 39.0 1.0 CD A:LYS898 4.7 55.5 1.0 HB3 A:PHE890 4.8 20.8 0.0 H A:LEU901 4.8 19.0 0.0 CE1 A:PHE890 4.8 22.7 1.0 HG21 A:ILE893 4.8 28.8 0.0 C24 A:L7H1108 4.9 21.6 1.0 N3 A:IMD1101 5.0 53.5 1.0 C A:LEU901 5.0 22.4 1.0 CA A:LEU901 5.0 17.9 1.0

D.Kessler, G.Fischer, J.Ramharter. SOS1 in Complex with Inhibitor Bi-3406 To Be Published.