Calcium in PDB 7o70: KRASG12C Ligand Complex

The structure of KRASG12C Ligand Complex, PDB code: 7o70 was solved by C.Phillips, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	17.03 / 1.18
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	33.38, 70.46, 66.15, 90, 90.26, 90
R / Rfree (%)	22.6 / 25.7

The structure of KRASG12C Ligand Complex also contains other interesting chemical elements:

Fluorine	(F)	4 atoms
Magnesium	(Mg)	2 atoms
Chlorine	(Cl)	2 atoms

The binding sites of Calcium atom in the KRASG12C Ligand Complex (pdb code 7o70). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the KRASG12C Ligand Complex, PDB code: 7o70:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the KRASG12C Ligand Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of KRASG12C Ligand Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca204 b:11.1 occ:1.00 O A:GLY138 2.3 8.7 1.0 O A:HOH354 2.3 16.1 1.0 O A:HOH392 2.4 16.1 1.0 O A:HOH319 2.4 16.3 1.0 O A:HOH455 2.4 12.4 1.0 C A:GLY138 3.5 6.9 1.0 CA A:GLY138 4.0 8.2 1.0 OD2 A:ASP108 4.5 19.0 1.0 OD1 A:ASP108 4.5 16.1 1.0 O A:HOH326 4.5 11.5 1.0 N A:ILE139 4.6 7.8 1.0 OE1 A:GLU162 4.6 13.3 1.0 O A:HOH412 4.6 19.5 1.0 O A:HOH350 4.7 14.3 1.0 CA A:ILE139 4.8 7.0 1.0 O A:TYR137 4.8 10.3 1.0 CG2 A:ILE139 4.9 8.2 1.0 CG A:ASP108 4.9 15.6 1.0 O A:HOH389 5.0 23.9 1.0

Calcium binding site 2 out of 2 in the KRASG12C Ligand Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of KRASG12C Ligand Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca204 b:17.2 occ:1.00 O D:GLY138 2.3 10.3 1.0 O D:HOH463 2.4 20.0 1.0 O D:HOH311 2.5 21.4 1.0 O D:HOH438 2.6 28.0 1.0 C D:GLY138 3.5 9.2 1.0 CA D:GLY138 4.1 9.5 1.0 O D:HOH368 4.2 51.5 1.0 OE1 D:GLU162 4.5 15.4 1.0 O D:HOH334 4.5 12.9 1.0 N D:ILE139 4.6 8.6 1.0 O D:HOH428 4.8 33.5 1.0 CG2 D:ILE139 4.8 8.9 1.0 CA D:ILE139 4.8 7.8 1.0 O D:TYR137 5.0 10.3 1.0

J.G.Kettle, S.K.Bagal, S.Bickerton, M.S.Bodnarchuk, S.Boyd, J.Breed, R.J.Carbajo, D.J.Cassar, A.Chakraborty, S.Cosulich, I.Cumming, M.Davies, N.L.Davies, A.Eatherton, L.Evans, L.Feron, S.Fillery, E.S.Gleave, F.W.Goldberg, L.Hanson, S.Harlfinger, M.Howard, R.Howells, A.Jackson, P.Kemmitt, G.Lamont, S.Lamont, H.J.Lewis, L.Liu, M.J.Niedbala, C.Phillips, R.Polanski, P.Raubo, G.Robb, D.M.Robinson, S.Ross, M.G.Sanders, M.Tonge, R.Whiteley, S.Wilkinson, J.Yang, W.Zhang. Discovery of AZD4625, A Covalent Allosteric Inhibitor of the Mutant Gtpase Kras G12C . J.Med.Chem. V. 65 6940 2022.
ISSN: ISSN 0022-2623
PubMed: 35471939
DOI: 10.1021/ACS.JMEDCHEM.2C00369