Magnesium in PDB 4epw: Discovery of Small Molecules That Bind to K-Ras and Inhibit Sos- Mediated Activation

All present enzymatic activity of Discovery of Small Molecules That Bind to K-Ras and Inhibit Sos- Mediated Activation:
3.6.5.2;

The structure of Discovery of Small Molecules That Bind to K-Ras and Inhibit Sos- Mediated Activation, PDB code: 4epw was solved by Q.Sun, J.P.Burke, J.Phan, M.C.Burns, E.T.Olejniczak, A.G.Waterson, T.Lee, O.W.Rossanese, S.W.Fesik, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.72 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	39.219, 41.924, 91.448, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 24

The binding sites of Magnesium atom in the Discovery of Small Molecules That Bind to K-Ras and Inhibit Sos- Mediated Activation (pdb code 4epw). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Discovery of Small Molecules That Bind to K-Ras and Inhibit Sos- Mediated Activation, PDB code: 4epw:

Magnesium binding site 1 out of 1 in the Discovery of Small Molecules That Bind to K-Ras and Inhibit Sos- Mediated Activation


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Discovery of Small Molecules That Bind to K-Ras and Inhibit Sos- Mediated Activation within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg202 b:14.6 occ:1.00 O A:HOH315 2.0 13.4 1.0 O2B A:GDP201 2.0 12.9 1.0 O A:HOH332 2.1 14.3 1.0 OG A:SER17 2.1 12.7 1.0 O A:HOH313 2.1 12.2 1.0 O A:HOH326 2.2 15.1 1.0 CB A:SER17 3.2 10.1 1.0 PB A:GDP201 3.3 16.9 1.0 O1B A:GDP201 3.5 17.1 1.0 N A:SER17 3.9 13.6 1.0 CA A:SER17 4.1 12.2 1.0 OD2 A:ASP57 4.1 11.4 1.0 O1A A:GDP201 4.1 19.4 1.0 OD1 A:ASP57 4.2 11.2 1.0 CD2 A:TYR32 4.3 27.4 1.0 O3A A:GDP201 4.3 14.8 1.0 O A:PRO34 4.3 19.1 1.0 O3B A:GDP201 4.3 15.5 1.0 O A:ASP33 4.3 21.6 1.0 CA A:PRO34 4.3 20.2 1.0 PA A:GDP201 4.5 16.0 1.0 CE2 A:TYR32 4.5 28.0 1.0 O A:ILE36 4.5 16.5 1.0 O A:THR58 4.6 13.4 1.0 CG A:ASP57 4.6 15.1 1.0 C A:PRO34 4.6 19.1 1.0 CE A:LYS16 4.7 12.9 1.0 O2A A:GDP201 4.7 13.2 1.0 CB A:LYS16 4.8 13.7 1.0 C A:LYS16 4.9 13.1 1.0 NZ A:LYS16 5.0 15.4 1.0 O A:TYR32 5.0 25.2 1.0 O A:HOH380 5.0 25.4 1.0

Q.Sun, J.P.Burke, J.Phan, M.C.Burns, E.T.Olejniczak, A.G.Waterson, T.Lee, O.W.Rossanese, S.W.Fesik. Discovery of Small Molecules That Bind to K-Ras and Inhibit Sos-Mediated Activation. Angew.Chem.Int.Ed.Engl. V. 51 6140 2012.
ISSN: ISSN 1433-7851
PubMed: 22566140
DOI: 10.1002/ANIE.201201358