Magnesium in PDB 8g9q: Tricomplex of Compound-1, Kras G12C, and Cypa

All present enzymatic activity of Tricomplex of Compound-1, Kras G12C, and Cypa:
5.2.1.8;

The structure of Tricomplex of Compound-1, Kras G12C, and Cypa, PDB code: 8g9q was solved by A.C.A.Tomlinson, A.Chen, J.E.Knox, J.K.Yano, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.31 / 1.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	67.159, 100.689, 47.776, 90, 90, 90
R / Rfree (%)	18.6 / 21.4

The binding sites of Magnesium atom in the Tricomplex of Compound-1, Kras G12C, and Cypa (pdb code 8g9q). 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 Tricomplex of Compound-1, Kras G12C, and Cypa, PDB code: 8g9q:

Magnesium binding site 1 out of 1 in the Tricomplex of Compound-1, Kras G12C, and Cypa


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Tricomplex of Compound-1, Kras G12C, and Cypa within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg202 b:19.2 occ:1.00 O1G A:GNP201 2.0 20.7 1.0 OG A:SER17 2.0 20.5 1.0 O2B A:GNP201 2.0 17.9 1.0 OG1 A:THR35 2.1 22.0 1.0 O A:HOH314 2.1 17.9 1.0 O A:HOH310 2.2 19.6 1.0 CB A:THR35 3.1 19.9 1.0 CB A:SER17 3.1 19.4 1.0 PB A:GNP201 3.2 19.0 1.0 PG A:GNP201 3.2 20.0 1.0 N3B A:GNP201 3.5 21.1 1.0 N A:SER17 3.8 17.1 1.0 N A:THR35 3.8 23.8 1.0 OD2 A:ASP57 4.0 21.5 1.0 CA A:THR35 4.1 23.8 1.0 CA A:SER17 4.1 18.6 1.0 CG2 A:THR35 4.1 23.3 1.0 O2A A:GNP201 4.1 22.4 1.0 O2G A:GNP201 4.2 21.0 1.0 O A:HOH342 4.2 34.7 1.0 OD1 A:ASP57 4.2 19.0 1.0 O1B A:GNP201 4.2 17.4 1.0 O3G A:GNP201 4.3 24.7 1.0 O3A A:GNP201 4.3 18.9 1.0 O A:THR58 4.4 20.3 1.0 O A:ASP33 4.4 27.2 1.0 CG A:ASP57 4.5 19.6 1.0 PA A:GNP201 4.5 20.1 1.0 O1A A:GNP201 4.7 22.3 1.0 C A:PRO34 4.7 24.9 1.0 CB A:LYS16 4.7 15.1 1.0 C A:LYS16 4.9 16.9 1.0 CE A:LYS16 4.9 16.2 1.0 CA A:PRO34 5.0 26.3 1.0

A.C.A.Tomlinson, M.Saldajeno-Concar, J.E.Knox, J.K.Yano. Chemical Remodeling of A Cellular Chaperone to Target the Active State of Mutant Kras Science 2023.
ISSN: ESSN 1095-9203
DOI: 10.1126/SCIENCE.ADG9652