Magnesium in PDB 8b6i: KRASG12C Ligand Complex

The structure of KRASG12C Ligand Complex, PDB code: 8b6i was solved by C.Phillips, J.Breed, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.73 / 1.70
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	33.65, 39.19, 65.59, 95.63, 95.18, 103.25
R / Rfree (%)	19.6 / 24.1

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

Chlorine

(Cl)

2 atoms

The binding sites of Magnesium atom in the KRASG12C Ligand Complex (pdb code 8b6i). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the KRASG12C Ligand Complex, PDB code: 8b6i:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the KRASG12C Ligand Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of KRASG12C Ligand Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg201 b:7.2 occ:1.00 O A:HOH319 2.2 13.8 1.0 O1B A:GDP202 2.2 13.5 1.0 O A:HOH346 2.2 22.5 1.0 O A:HOH332 2.2 14.4 1.0 OG A:SER17 2.3 13.8 1.0 O A:HOH325 2.3 14.6 1.0 CB A:SER17 3.3 12.4 1.0 PB A:GDP202 3.4 14.2 1.0 O2B A:GDP202 3.6 11.9 1.0 N A:SER17 4.1 13.9 1.0 OD2 A:ASP57 4.2 15.9 1.0 O2A A:GDP202 4.3 18.1 1.0 CA A:SER17 4.3 14.0 1.0 O A:ASP33 4.3 21.7 1.0 CA A:PRO34 4.4 21.7 1.0 OD1 A:ASP57 4.4 16.7 1.0 O A:PRO34 4.5 23.8 1.0 O3A A:GDP202 4.5 13.0 1.0 CB A:ALA59 4.5 16.0 1.0 O A:THR58 4.5 17.1 1.0 O A:ILE36 4.6 17.1 1.0 O3B A:GDP202 4.6 12.0 1.0 O A:PQI203 4.6 15.1 1.0 CD2 A:TYR32 4.6 24.8 1.0 CG A:ASP57 4.7 15.9 1.0 C A:PRO34 4.7 21.8 1.0 PA A:GDP202 4.7 13.2 1.0 O1A A:GDP202 4.9 13.7 1.0 O A:HOH340 5.0 17.9 1.0

Magnesium binding site 2 out of 4 in the KRASG12C Ligand Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of KRASG12C Ligand Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg204 b:12.3 occ:1.00 OE1 A:GLU63 2.4 15.0 1.0 OE2 A:GLU63 2.5 15.3 1.0 CD A:GLU63 2.8 15.5 1.0 CG A:GLU63 4.3 15.8 1.0 OE1 A:GLN61 4.5 17.9 1.0 CB A:GLN61 4.9 16.1 1.0

Magnesium binding site 3 out of 4 in the KRASG12C Ligand Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of KRASG12C Ligand Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg201 b:11.5 occ:1.00 O3B B:GDP202 2.2 15.4 1.0 OG B:SER17 2.2 14.9 1.0 O B:HOH327 2.2 21.5 1.0 O B:HOH317 2.3 23.3 1.0 O B:HOH312 2.3 19.0 1.0 O B:HOH328 2.3 14.6 1.0 CB B:SER17 3.3 15.5 1.0 PB B:GDP202 3.4 16.2 1.0 O2B B:GDP202 3.6 16.7 1.0 N B:SER17 4.1 15.1 1.0 OD2 B:ASP57 4.1 21.5 1.0 CA B:SER17 4.2 16.0 1.0 O1A B:GDP202 4.3 17.9 1.0 OD1 B:ASP57 4.3 20.8 1.0 CA B:PRO34 4.4 28.9 1.0 O B:ASP33 4.5 24.8 1.0 O3A B:GDP202 4.5 15.2 1.0 O1B B:GDP202 4.5 14.7 1.0 CB B:ALA59 4.6 19.8 1.0 O B:PQI203 4.6 19.1 1.0 O B:THR58 4.7 18.3 1.0 CD2 B:TYR32 4.7 28.6 1.0 CG B:ASP57 4.7 20.0 1.0 PA B:GDP202 4.7 16.6 1.0 O B:ILE36 4.7 23.8 1.0 O B:PRO34 4.8 28.1 1.0 O2A B:GDP202 4.8 14.9 1.0 CE B:LYS16 4.9 14.9 1.0 O B:TYR32 4.9 29.2 1.0 C B:PRO34 4.9 28.3 1.0 CB B:LYS16 5.0 15.6 1.0 O B:HOH326 5.0 27.2 1.0

Magnesium binding site 4 out of 4 in the KRASG12C Ligand Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of KRASG12C Ligand Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg204 b:9.4 occ:1.00 OE1 B:GLU63 2.4 21.7 1.0 OE2 B:GLU63 2.5 25.4 1.0 CD B:GLU63 2.8 21.2 1.0 CG B:GLU63 4.4 23.2 1.0 OE1 B:GLN61 4.8 21.9 1.0

J.G.Kettle, C.Phillips, J.Breed. N/A N/A.