Chlorine in PDB 6bvj: 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: 6bvj 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)	36.11 / 1.75
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	184.329, 184.329, 179.083, 90.00, 90.00, 90.00
R / Rfree (%)	15.6 / 16.8

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

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

The binding sites of Chlorine atom in the Ras:Sos:Ras in Complex with A Small Molecule Activator (pdb code 6bvj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Ras:Sos:Ras in Complex with A Small Molecule Activator, PDB code: 6bvj:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Ras:Sos:Ras in Complex with A Small Molecule Activator


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl2001 b:0.2 occ:1.00 CL B:EAS2001 0.0 0.2 1.0 C7 B:EAS2001 1.7 0.5 1.0 O B:HOH2303 2.4 55.8 1.0 C8 B:EAS2001 2.6 0.8 1.0 C6 B:EAS2001 2.7 99.3 1.0 O B:HOH2717 2.9 52.0 1.0 O B:LYS898 3.6 21.7 1.0 CB B:LYS898 3.8 23.2 1.0 C9 B:EAS2001 3.9 0.5 1.0 C5 B:EAS2001 4.0 97.9 1.0 CB B:GLU902 4.0 22.7 1.0 OE1 B:GLU902 4.1 59.8 1.0 C B:LYS898 4.1 19.8 1.0 CA B:LYS898 4.3 17.7 1.0 C4 B:EAS2001 4.5 99.5 1.0 CG B:LYS898 4.6 34.4 1.0 C21 B:EAS2001 4.6 62.5 1.0 CL1 B:EAS2001 4.6 56.0 1.0 CG B:GLU902 4.8 32.6 1.0 CD B:GLU902 4.9 48.8 1.0 CA B:GLU902 4.9 19.3 1.0 CD B:LYS898 4.9 38.1 1.0 N B:GLU902 5.0 19.2 1.0

Chlorine binding site 2 out of 2 in the Ras:Sos:Ras in Complex with A Small Molecule Activator


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ras:Sos:Ras in Complex with A Small Molecule Activator within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2001 b:56.0 occ:1.00 CL1 B:EAS2001 0.0 56.0 1.0 C20 B:EAS2001 1.7 59.2 1.0 C21 B:EAS2001 2.6 62.5 1.0 C19 B:EAS2001 2.7 47.4 1.0 OE1 B:GLU902 2.9 59.8 1.0 CA B:GLU902 3.6 19.3 1.0 CB B:HIS905 3.7 18.9 1.0 CD B:GLU902 3.8 48.8 1.0 CG B:HIS905 3.9 36.0 1.0 C22 B:EAS2001 3.9 62.3 1.0 C18 B:EAS2001 3.9 57.0 1.0 O B:HOH2653 4.1 59.9 1.0 N B:GLU902 4.1 19.2 1.0 CB B:GLU902 4.1 22.7 1.0 O B:LEU901 4.2 16.2 1.0 CD2 B:HIS905 4.2 45.7 1.0 C B:LEU901 4.3 18.3 1.0 C17 B:EAS2001 4.4 56.6 1.0 O B:HOH2303 4.4 55.8 1.0 CG B:LEU901 4.5 17.3 1.0 OE2 B:GLU902 4.5 56.4 1.0 CG B:GLU902 4.6 32.6 1.0 CL B:EAS2001 4.6 0.2 1.0 ND1 B:HIS905 4.6 42.6 1.0 C B:GLU902 4.7 17.2 1.0 O B:GLU902 4.7 19.5 1.0 NE2 B:HIS905 5.0 45.8 1.0

J.R.Abbott, T.R.Hodges, R.N.Daniels, P.A.Patel, J.P.Kennedy, J.E.Howes, D.T.Akan, M.C.Burns, J.Sai, T.Sobolik, Y.Beesetty, T.Lee, O.W.Rossanese, J.Phan, A.G.Waterson, S.W.Fesik. Discovery of Aminopiperidine Indoles That Activate the Guanine Nucleotide Exchange Factor SOS1 and Modulate Ras Signaling. J. Med. Chem. V. 61 6002 2018.
ISSN: ISSN 1520-4804
PubMed: 29856609
DOI: 10.1021/ACS.JMEDCHEM.8B00360