Fluorine in PDB 7avu: Crystal Structure of SOS1 in Complex with Compound 8

The structure of Crystal Structure of SOS1 in Complex with Compound 8, PDB code: 7avu was solved by G.Bader, D.Kessler, B.Wolkerstorfer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.93 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	84.48, 39.629, 175.413, 90, 90.02, 90
R / Rfree (%)	22.4 / 26.6

The binding sites of Fluorine atom in the Crystal Structure of SOS1 in Complex with Compound 8 (pdb code 7avu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of SOS1 in Complex with Compound 8, PDB code: 7avu:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of SOS1 in Complex with Compound 8


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 in Complex with Compound 8 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1102 b:24.2 occ:1.00 F27 A:S3Z1102 0.0 24.2 1.0 C26 A:S3Z1102 1.3 23.9 1.0 F29 A:S3Z1102 2.1 24.3 1.0 F28 A:S3Z1102 2.1 24.2 1.0 C22 A:S3Z1102 2.3 22.9 1.0 H45 A:S3Z1102 2.4 22.4 1.0 C21 A:S3Z1102 2.7 22.4 1.0 HB3 A:PHE890 2.8 16.6 1.0 HG2 A:LYS898 3.1 24.5 1.0 HD1 A:PHE890 3.1 17.9 1.0 HE3 A:LYS898 3.4 31.3 1.0 CD1 A:PHE890 3.6 17.9 1.0 C23 A:S3Z1102 3.6 22.6 1.0 CB A:PHE890 3.6 16.6 1.0 CG A:PHE890 3.8 17.1 1.0 O A:HOH1462 3.8 19.9 1.0 HD3 A:LYS898 3.9 27.9 1.0 H46 A:S3Z1102 3.9 22.6 1.0 CG A:LYS898 4.0 24.5 1.0 HB2 A:PHE890 4.0 16.6 1.0 C19 A:S3Z1102 4.1 21.9 1.0 CE A:LYS898 4.2 31.3 1.0 HD23 A:LEU901 4.2 23.8 1.0 CD A:LYS898 4.2 27.9 1.0 HA A:LYS898 4.2 20.2 1.0 HE2 A:LYS898 4.4 31.3 1.0 CE1 A:PHE890 4.5 18.4 1.0 HB3 A:LYS898 4.5 21.6 1.0 O A:HOH1269 4.6 26.3 1.0 HG3 A:LYS898 4.7 24.5 1.0 HE1 A:PHE890 4.7 18.4 1.0 CB A:LYS898 4.7 21.6 1.0 C17 A:S3Z1102 4.7 21.9 1.0 O A:PHE890 4.8 16.2 1.0 CA A:PHE890 4.8 16.4 1.0 H44 A:S3Z1102 4.8 21.3 1.0 HA A:PHE890 4.8 16.5 1.0 CD2 A:PHE890 4.9 17.8 1.0 C18 A:S3Z1102 4.9 21.8 1.0 CA A:LYS898 5.0 20.2 1.0 HG3 A:GLU902 5.0 27.4 1.0 N20 A:S3Z1102 5.0 21.3 1.0 HB A:ILE893 5.0 17.9 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of SOS1 in Complex with Compound 8


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 in Complex with Compound 8 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1102 b:24.2 occ:1.00 F28 A:S3Z1102 0.0 24.2 1.0 C26 A:S3Z1102 1.3 23.9 1.0 F27 A:S3Z1102 2.1 24.2 1.0 F29 A:S3Z1102 2.1 24.3 1.0 C22 A:S3Z1102 2.4 22.9 1.0 HA A:LYS898 2.5 20.2 1.0 HD23 A:LEU901 2.6 23.8 1.0 HG2 A:LYS898 2.8 24.5 1.0 HB3 A:LEU901 3.0 22.1 1.0 C23 A:S3Z1102 3.1 22.6 1.0 H46 A:S3Z1102 3.2 22.6 1.0 C21 A:S3Z1102 3.3 22.4 1.0 HD1 A:PHE890 3.4 17.9 1.0 H45 A:S3Z1102 3.4 22.4 1.0 CA A:LYS898 3.4 20.2 1.0 CD2 A:LEU901 3.5 23.8 1.0 CG A:LYS898 3.6 24.5 1.0 O A:LYS898 3.8 20.2 1.0 HB3 A:LYS898 3.8 21.6 1.0 CB A:LYS898 3.8 21.6 1.0 CB A:LEU901 3.8 22.1 1.0 HB2 A:LEU901 3.9 22.1 1.0 HD21 A:LEU901 4.0 23.8 1.0 HG3 A:GLU902 4.0 27.4 1.0 HD22 A:LEU901 4.1 23.8 1.0 CD1 A:PHE890 4.1 17.9 1.0 C A:LYS898 4.1 20.2 1.0 CG A:LEU901 4.2 23.7 1.0 HG3 A:LYS898 4.3 24.5 1.0 HD3 A:LYS898 4.3 27.9 1.0 HB3 A:PHE890 4.3 16.6 1.0 HG A:LEU901 4.3 23.7 1.0 HE1 A:PHE890 4.4 18.4 1.0 C17 A:S3Z1102 4.4 21.9 1.0 HD13 A:ILE856 4.4 19.1 1.0 HE3 A:LYS898 4.4 31.3 1.0 N A:LYS898 4.5 20.2 1.0 C19 A:S3Z1102 4.5 21.9 1.0 CD A:LYS898 4.5 27.9 1.0 HG21 A:ILE893 4.5 18.6 1.0 CE1 A:PHE890 4.6 18.4 1.0 HG22 A:ILE893 4.6 18.6 1.0 HD11 A:ILE856 4.7 19.1 1.0 O A:GLN897 4.7 21.2 1.0 H A:GLU902 4.8 21.9 1.0 HB2 A:LYS898 4.8 21.6 1.0 CG A:GLU902 4.8 27.4 1.0 HG2 A:GLU902 4.8 27.4 1.0 CG A:PHE890 4.9 17.1 1.0 C18 A:S3Z1102 4.9 21.8 1.0 H A:LYS898 5.0 20.2 1.0 H A:LEU901 5.0 21.5 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of SOS1 in Complex with Compound 8


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 in Complex with Compound 8 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1102 b:24.3 occ:1.00 F29 A:S3Z1102 0.0 24.3 1.0 C26 A:S3Z1102 1.3 23.9 1.0 F27 A:S3Z1102 2.1 24.2 1.0 F28 A:S3Z1102 2.1 24.2 1.0 C22 A:S3Z1102 2.3 22.9 1.0 H46 A:S3Z1102 2.6 22.6 1.0 C23 A:S3Z1102 2.8 22.6 1.0 HG3 A:GLU902 2.9 27.4 1.0 HG2 A:GLU902 3.3 27.4 1.0 OE2 A:GLU902 3.5 35.0 1.0 CG A:GLU902 3.5 27.4 1.0 HG2 A:LYS898 3.5 24.5 1.0 C21 A:S3Z1102 3.5 22.4 1.0 HB3 A:LYS898 3.6 21.6 1.0 HD3 A:LYS898 3.7 27.9 1.0 HA A:LYS898 3.7 20.2 1.0 H45 A:S3Z1102 3.9 22.4 1.0 CD A:GLU902 3.9 32.6 1.0 O A:LYS898 4.0 20.2 1.0 O A:HOH1462 4.1 19.9 1.0 HB3 A:LEU901 4.1 22.1 1.0 CG A:LYS898 4.1 24.5 1.0 CB A:LYS898 4.2 21.6 1.0 C17 A:S3Z1102 4.2 21.9 1.0 HD23 A:LEU901 4.3 23.8 1.0 CA A:LYS898 4.3 20.2 1.0 CD A:LYS898 4.3 27.9 1.0 C A:LYS898 4.5 20.2 1.0 HE3 A:LYS898 4.5 31.3 1.0 C19 A:S3Z1102 4.7 21.9 1.0 O A:HOH1370 4.7 15.4 1.0 H A:GLU902 4.7 21.9 1.0 H47 A:S3Z1102 4.8 21.7 1.0 CB A:GLU902 4.9 24.1 1.0 HB3 A:PHE890 4.9 16.6 1.0 HD1 A:PHE890 4.9 17.9 1.0 CE A:LYS898 4.9 31.3 1.0 C18 A:S3Z1102 4.9 21.8 1.0 HA A:GLU902 4.9 22.3 1.0 N A:GLU902 5.0 21.9 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of SOS1 in Complex with Compound 8


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of SOS1 in Complex with Compound 8 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1101 b:27.6 occ:1.00 F27 B:S3Z1101 0.0 27.6 1.0 C26 B:S3Z1101 1.3 27.7 1.0 F28 B:S3Z1101 2.1 28.0 1.0 F29 B:S3Z1101 2.1 28.2 1.0 C22 B:S3Z1101 2.3 27.1 1.0 H46 B:S3Z1101 2.7 27.0 1.0 C23 B:S3Z1101 2.9 27.0 1.0 HG3 B:GLU902 3.0 32.3 1.0 HG2 B:GLU902 3.4 32.3 1.0 OE2 B:GLU902 3.4 42.5 1.0 HG2 B:LYS898 3.4 29.6 1.0 C21 B:S3Z1101 3.5 27.0 1.0 CG B:GLU902 3.5 32.2 1.0 HD3 B:LYS898 3.6 33.8 1.0 CD B:GLU902 3.7 39.4 1.0 HB3 B:LYS898 3.7 26.2 1.0 H45 B:S3Z1101 3.8 27.0 1.0 HA B:LYS898 4.0 24.5 1.0 CG B:LYS898 4.1 29.6 1.0 C17 B:S3Z1101 4.2 26.8 1.0 CB B:LYS898 4.2 26.2 1.0 CD B:LYS898 4.3 33.8 1.0 O B:HOH1395 4.3 17.9 1.0 O B:LYS898 4.3 25.2 1.0 HD23 B:LEU901 4.4 26.4 1.0 HE3 B:LYS898 4.4 37.5 1.0 CA B:LYS898 4.5 24.5 1.0 HB3 B:LEU901 4.6 24.7 1.0 OE1 B:GLU902 4.6 40.5 1.0 C19 B:S3Z1101 4.7 26.6 1.0 HB3 B:PHE890 4.7 21.1 1.0 C B:LYS898 4.8 25.0 1.0 CE B:LYS898 4.8 37.5 1.0 HD1 B:PHE890 4.9 22.3 1.0 C18 B:S3Z1101 4.9 26.8 1.0 CB B:GLU902 4.9 27.4 1.0 HE2 B:LYS898 5.0 37.5 1.0 H B:GLU902 5.0 24.7 1.0 H47 B:S3Z1101 5.0 26.7 1.0 HG3 B:LYS898 5.0 29.6 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of SOS1 in Complex with Compound 8


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of SOS1 in Complex with Compound 8 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1101 b:28.0 occ:1.00 F28 B:S3Z1101 0.0 28.0 1.0 C26 B:S3Z1101 1.3 27.7 1.0 F27 B:S3Z1101 2.1 27.6 1.0 F29 B:S3Z1101 2.1 28.2 1.0 C22 B:S3Z1101 2.4 27.1 1.0 H45 B:S3Z1101 2.4 27.0 1.0 HB3 B:PHE890 2.7 21.1 1.0 C21 B:S3Z1101 2.7 27.0 1.0 HD1 B:PHE890 3.0 22.3 1.0 HG2 B:LYS898 3.0 29.6 1.0 HE3 B:LYS898 3.4 37.5 1.0 CD1 B:PHE890 3.4 22.4 1.0 CB B:PHE890 3.5 21.1 1.0 C23 B:S3Z1101 3.6 27.0 1.0 CG B:PHE890 3.7 21.9 1.0 CG B:LYS898 3.9 29.6 1.0 HD23 B:LEU901 3.9 26.4 1.0 HD3 B:LYS898 4.0 33.8 1.0 HB2 B:PHE890 4.0 21.1 1.0 H46 B:S3Z1101 4.0 27.0 1.0 C19 B:S3Z1101 4.1 26.6 1.0 CE B:LYS898 4.2 37.5 1.0 HA B:LYS898 4.2 24.5 1.0 CD B:LYS898 4.2 33.8 1.0 CE1 B:PHE890 4.3 22.9 1.0 HE2 B:LYS898 4.5 37.5 1.0 HB3 B:LYS898 4.5 26.2 1.0 HG3 B:LYS898 4.5 29.6 1.0 HE1 B:PHE890 4.6 22.9 1.0 O B:PHE890 4.7 21.4 1.0 CA B:PHE890 4.7 20.9 1.0 CB B:LYS898 4.7 26.2 1.0 HA B:PHE890 4.7 20.9 1.0 C17 B:S3Z1101 4.8 26.8 1.0 CD2 B:PHE890 4.8 22.6 1.0 H44 B:S3Z1101 4.8 26.3 1.0 O B:HOH1325 4.8 25.7 1.0 HB B:ILE893 4.8 19.9 1.0 HG3 B:GLU902 4.9 32.3 1.0 CD2 B:LEU901 4.9 26.4 1.0 C18 B:S3Z1101 4.9 26.8 1.0 CA B:LYS898 4.9 24.5 1.0 N20 B:S3Z1101 5.0 26.3 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of SOS1 in Complex with Compound 8


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of SOS1 in Complex with Compound 8 within 5.0Å range: probe atom residue distance (Å) B Occ B:F1101 b:28.2 occ:1.00 F29 B:S3Z1101 0.0 28.2 1.0 C26 B:S3Z1101 1.3 27.7 1.0 F28 B:S3Z1101 2.1 28.0 1.0 F27 B:S3Z1101 2.1 27.6 1.0 C22 B:S3Z1101 2.4 27.1 1.0 HA B:LYS898 2.5 24.5 1.0 HD23 B:LEU901 2.6 26.4 1.0 HG2 B:LYS898 2.7 29.6 1.0 H46 B:S3Z1101 3.0 27.0 1.0 HB3 B:LEU901 3.0 24.7 1.0 C23 B:S3Z1101 3.0 27.0 1.0 CA B:LYS898 3.3 24.5 1.0 C21 B:S3Z1101 3.4 27.0 1.0 CG B:LYS898 3.5 29.6 1.0 HG3 B:GLU902 3.6 32.3 1.0 HB3 B:LYS898 3.6 26.2 1.0 H45 B:S3Z1101 3.6 27.0 1.0 CD2 B:LEU901 3.6 26.4 1.0 O B:LYS898 3.6 25.2 1.0 CB B:LYS898 3.7 26.2 1.0 HD1 B:PHE890 3.7 22.3 1.0 CB B:LEU901 3.9 24.7 1.0 C B:LYS898 4.0 25.0 1.0 HG B:LEU901 4.0 26.2 1.0 HD22 B:LEU901 4.0 26.4 1.0 CG B:LEU901 4.1 26.1 1.0 HD21 B:LEU901 4.1 26.4 1.0 HG3 B:LYS898 4.2 29.6 1.0 HD3 B:LYS898 4.2 33.8 1.0 HB2 B:LEU901 4.3 24.7 1.0 CD1 B:PHE890 4.3 22.4 1.0 C17 B:S3Z1101 4.3 26.8 1.0 CD B:LYS898 4.4 33.8 1.0 HE3 B:LYS898 4.4 37.5 1.0 CG B:GLU902 4.4 32.2 1.0 N B:LYS898 4.4 24.1 1.0 HB3 B:PHE890 4.5 21.1 1.0 H B:GLU902 4.5 24.7 1.0 C19 B:S3Z1101 4.6 26.6 1.0 HG2 B:GLU902 4.6 32.3 1.0 HD13 B:ILE856 4.6 15.5 1.0 HB2 B:LYS898 4.6 26.2 1.0 HE1 B:PHE890 4.7 22.9 1.0 HG21 B:ILE893 4.7 20.2 1.0 HG22 B:ILE893 4.7 20.2 1.0 O B:GLN897 4.7 24.5 1.0 CE1 B:PHE890 4.9 22.9 1.0 N B:GLU902 4.9 24.8 1.0 H B:LEU901 4.9 24.2 1.0 H B:LYS898 4.9 24.1 1.0 C18 B:S3Z1101 4.9 26.8 1.0 HD11 B:ILE856 5.0 15.5 1.0 CD B:GLU902 5.0 39.4 1.0 CE B:LYS898 5.0 37.5 1.0

J.Ramharter, D.Kessler, P.Ettmayer, M.H.Hofmann, T.Gerstberger, M.Gmachl, T.Wunberg, C.Kofink, M.Sanderson, H.Arnhof, G.Bader, K.Rumpel, A.Zophel, R.Schnitzer, J.Bottcher, J.C.O'connell, R.L.Mendes, D.Richard, N.Pototschnig, I.Weiner, W.Hela, K.Hauer, D.Haering, L.Lamarre, B.Wolkerstorfer, C.Salamon, P.Werni, S.Munico-Martinez, R.Meyer, M.D.Kennedy, N.Kraut, D.B.Mcconnell. One Atom Makes All the Difference: Getting A Foot in the Door Between SOS1 and Kras. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 33719426
DOI: 10.1021/ACS.JMEDCHEM.0C01949