Magnesium in PDB 7a1y: KRASG12C Gdp Form in Complex with CPD2

All present enzymatic activity of KRASG12C Gdp Form in Complex with CPD2:
3.6.5.2;

The structure of KRASG12C Gdp Form in Complex with CPD2, PDB code: 7a1y was solved by M.Mathieu, V.Steier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.08 / 2.00
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	91.754, 91.754, 120.763, 90, 90, 120
R / Rfree (%)	18.9 / 21

The structure of KRASG12C Gdp Form in Complex with CPD2 also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Magnesium atom in the KRASG12C Gdp Form in Complex with CPD2 (pdb code 7a1y). 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 KRASG12C Gdp Form in Complex with CPD2, PDB code: 7a1y:

Magnesium binding site 1 out of 1 in the KRASG12C Gdp Form in Complex with CPD2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of KRASG12C Gdp Form in Complex with CPD2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg203 b:25.1 occ:1.00 O A:HOH323 1.9 21.4 1.0 O3B A:GDP202 2.1 18.6 1.0 OG A:SER17 2.1 17.9 1.0 O A:HOH340 2.2 26.4 1.0 O A:HOH336 2.2 22.1 1.0 O A:HOH310 2.4 20.8 1.0 PB A:GDP202 3.3 19.1 1.0 CB A:SER17 3.3 16.8 1.0 O1B A:GDP202 3.5 18.5 1.0 N A:SER17 3.9 15.8 1.0 OD1 A:ASP57 4.1 18.7 1.0 OD2 A:ASP57 4.1 19.9 1.0 O1A A:GDP202 4.1 19.4 1.0 CA A:SER17 4.1 16.7 1.0 O2B A:GDP202 4.3 18.5 1.0 O3A A:GDP202 4.3 18.7 1.0 CD2 A:TYR32 4.3 32.5 1.0 O A:ASP33 4.3 32.8 1.0 O A:PRO34 4.4 28.8 1.0 CG A:ASP57 4.5 19.3 1.0 O A:THR58 4.5 25.3 1.0 O A:ILE36 4.5 29.1 1.0 PA A:GDP202 4.6 19.4 1.0 CA A:PRO34 4.7 30.6 1.0 O2A A:GDP202 4.7 19.1 1.0 CB A:LYS16 4.7 15.8 1.0 CE2 A:TYR32 4.8 33.5 1.0 O A:HOH317 4.8 26.3 1.0 C A:PRO34 4.8 29.6 1.0 CE A:LYS16 4.9 21.4 1.0 H20 A:QWH201 4.9 52.1 1.0 C A:LYS16 4.9 15.6 1.0 NZ A:LYS16 4.9 22.8 1.0

M.Mathieu, V.Steier, F.Fassy, C.Delorme, D.Papin, B.Genet, F.Duffieux, T.Bertrand, L.Delarbre, H.Le-Borgne, A.Parent, P.Didier, J.P.Marquette, M.Lowinski, J.Houtmann, A.Lamberton, L.Debussche, R.Alexey. Kras G12C Fragment Screening Renders New Binding Pockets. Small Gtpases 1 2021.
ISSN: ISSN 2154-1256
PubMed: 34558391
DOI: 10.1080/21541248.2021.1979360