Fluorine in PDB 6cup: Ras:Sos:Ras in Complex with A Small Molecule Activator

The structure of Ras:Sos:Ras in Complex with A Small Molecule Activator, PDB code: 6cup was solved by J.Phan, J.Abbott, S.W.Fesik, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.51 / 1.83
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	184.654, 184.654, 179.351, 90.00, 90.00, 90.00
R / Rfree (%)	16.1 / 17.4

The structure of Ras:Sos:Ras in Complex with A Small Molecule Activator also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Chlorine	(Cl)	1 atom
Sodium	(Na)	1 atom

The binding sites of Fluorine atom in the Ras:Sos:Ras in Complex with A Small Molecule Activator (pdb code 6cup). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Ras:Sos:Ras in Complex with A Small Molecule Activator, PDB code: 6cup:

Fluorine binding site 1 out of 1 in the Ras:Sos:Ras in Complex with A Small Molecule Activator


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ras:Sos:Ras in Complex with A Small Molecule Activator within 5.0Å range: probe atom residue distance (Å) B Occ B:F2001 b:47.5 occ:0.69 F B:FFV2001 0.0 47.5 0.7 C7 B:FFV2001 1.3 50.1 0.7 CZ B:PHE890 1.4 65.0 0.3 CE1 B:PHE890 1.8 58.1 0.3 C6 B:FFV2001 2.3 52.9 0.7 C8 B:FFV2001 2.3 51.0 0.7 CE2 B:PHE890 2.5 65.3 0.3 CL B:FFV2001 2.9 53.9 0.7 CD1 B:PHE890 3.0 38.8 0.3 SD B:MET878 3.0 33.0 1.0 CG1 B:VAL852 3.1 26.9 1.0 CD2 B:PHE890 3.5 56.6 0.3 C5 B:FFV2001 3.6 59.2 0.7 C9 B:FFV2001 3.6 49.1 0.7 CG B:PHE890 3.6 34.7 0.3 CG2 B:VAL852 3.8 24.4 1.0 CE B:MET878 3.9 54.5 1.0 CB B:VAL852 4.0 26.1 1.0 C4 B:FFV2001 4.1 53.8 0.7 CG1 B:VAL883 4.1 24.9 1.0 CG B:MET878 4.3 27.3 1.0 CB B:MET878 4.7 23.2 1.0 CD2 B:LEU901 4.7 27.4 1.0 CD1 B:PHE890 4.8 45.2 0.7

J.R.Abbott, P.A.Patel, J.E.Howes, D.T.Akan, J.P.Kennedy, M.C.Burns, C.F.Browning, Q.Sun, O.W.Rossanese, J.Phan, A.G.Waterson, S.W.Fesik. Discovery of Quinazolines That Activate SOS1-Mediated Nucleotide Exchange on Ras. Acs Med Chem Lett V. 9 941 2018.
ISSN: ISSN 1948-5875
PubMed: 30258545
DOI: 10.1021/ACSMEDCHEMLETT.8B00296