Bromine in PDB 4urx: The Crystal Structure of H-Ras and Sos in Complex with Ligands

The structure of The Crystal Structure of H-Ras and Sos in Complex with Ligands, PDB code: 4urx was solved by J.J.G.Winter, M.Anderson, K.Blades, C.Brassington, A.L.Breeze, C.Chresta, K.Embrey, G.Fairley, P.Faulder, M.R.V.Finlay, J.G.Kettle, T.Nowak, R.Overman, S.J.Patel, P.Perkins, L.Spadola, J.Tart, J.Tucker, G.Wrigley, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	59.94 / 2.49
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	149.874, 149.874, 199.701, 90.00, 90.00, 90.00
R / Rfree (%)	19.37 / 22.65

The binding sites of Bromine atom in the The Crystal Structure of H-Ras and Sos in Complex with Ligands (pdb code 4urx). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the The Crystal Structure of H-Ras and Sos in Complex with Ligands, PDB code: 4urx:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the The Crystal Structure of H-Ras and Sos in Complex with Ligands


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of The Crystal Structure of H-Ras and Sos in Complex with Ligands within 5.0Å range: probe atom residue distance (Å) B Occ S:Br2046 b:76.6 occ:1.00 BR S:FK12046 0.0 76.6 1.0 C S:FK12046 1.9 74.9 1.0 C7 S:FK12046 2.8 74.2 1.0 C1 S:FK12046 2.9 75.0 1.0 ND2 S:ASN879 3.7 49.5 1.0 CB S:MET878 3.8 40.4 1.0 ND1 S:HIS905 3.9 49.3 1.0 CB S:HIS905 4.0 43.1 1.0 OD1 S:ASN879 4.1 69.0 1.0 CG S:HIS905 4.1 47.3 1.0 CG S:ASN879 4.1 62.5 1.0 CG S:LEU901 4.1 47.6 1.0 C6 S:FK12046 4.1 78.9 1.0 C2 S:FK12046 4.2 76.2 1.0 C9 S:HXY2047 4.2 48.9 1.0 CD2 S:LEU901 4.2 49.5 1.0 CD1 S:LEU901 4.3 47.3 1.0 C S:MET878 4.4 40.9 1.0 O S:MET878 4.4 41.0 1.0 N S:ASN879 4.6 39.6 1.0 C3 S:FK12046 4.7 78.8 1.0 C4 S:HXY2047 4.7 46.3 1.0 CE1 S:HIS905 4.7 49.4 1.0 CA S:MET878 4.8 38.0 1.0 CG S:MET878 4.8 42.8 1.0 O S:VAL875 4.9 36.6 1.0 C3 S:HXY2047 5.0 47.0 1.0 CD2 S:HIS905 5.0 50.0 1.0 CA S:ASN879 5.0 39.8 1.0

Bromine binding site 2 out of 2 in the The Crystal Structure of H-Ras and Sos in Complex with Ligands


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of The Crystal Structure of H-Ras and Sos in Complex with Ligands within 5.0Å range: probe atom residue distance (Å) B Occ S:Br2047 b:67.6 occ:1.00 BR S:HXY2047 0.0 67.6 1.0 C S:HXY2047 1.9 56.6 1.0 C1 S:HXY2047 2.8 51.8 1.0 C10 S:HXY2047 2.8 53.8 1.0 CG2 S:VAL852 3.7 38.9 1.0 CG1 S:VAL852 3.8 39.3 1.0 CG1 S:VAL883 3.9 39.9 1.0 CG2 S:THR889 4.0 44.3 1.0 C2 S:HXY2047 4.1 49.0 1.0 C9 S:HXY2047 4.1 48.9 1.0 CB S:VAL852 4.4 39.5 1.0 SD S:MET878 4.4 47.1 1.0 CB S:THR889 4.4 46.4 1.0 O S:LEU886 4.4 42.1 1.0 N S:PHE890 4.5 48.4 1.0 O S:VAL883 4.5 42.0 1.0 CA S:PHE890 4.7 49.6 1.0 C3 S:HXY2047 4.7 47.0 1.0 CB S:PHE890 4.7 51.3 1.0 CB S:LEU886 4.7 36.7 1.0 CD1 S:PHE890 4.8 56.6 1.0 C S:THR889 5.0 52.0 1.0

J.Winter, M.Anderson, K.Blades, C.Chresta, K.J.Embrey, G.Fairley, P.Faulder, M.R.V.Finlay, J.G.Kettle, T.Nowak, R.Overman, S.J.Patel, P.Perkins, L.Spadola, J.Tart, J.A.Tucker, G.Wrigley. Small Molecule Binding Sites on the Ras:Sos Complex Can Be Exploited For Inhibition of Ras Activation. J.Med.Chem. 2015.
ISSN: ESSN 1520-4804
PubMed: 25695162
DOI: 10.1021/JM501660T