Magnesium in PDB 8qug: Kras-G12C in Complex with Compound 1

All present enzymatic activity of Kras-G12C in Complex with Compound 1:
3.6.5.2;

The structure of Kras-G12C in Complex with Compound 1, PDB code: 8qug was solved by G.Fischer, B.Kratochvil, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 1.56
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	91.021, 91.021, 52.737, 90, 90, 90
R / Rfree (%)	19.1 / 22.2

The binding sites of Magnesium atom in the Kras-G12C in Complex with Compound 1 (pdb code 8qug). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Kras-G12C in Complex with Compound 1, PDB code: 8qug:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Kras-G12C in Complex with Compound 1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Kras-G12C in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg202 b:28.4 occ:1.00 O A:HOH324 2.0 26.8 1.0 O A:HOH323 2.1 26.4 1.0 O1B A:GDP201 2.1 22.5 1.0 OG A:SER17 2.1 29.6 1.0 O A:HOH348 2.2 32.4 1.0 O A:HOH309 2.2 28.9 1.0 CB A:SER17 3.2 26.3 1.0 PB A:GDP201 3.3 26.9 1.0 O2B A:GDP201 3.6 28.1 1.0 N A:SER17 3.9 26.1 1.0 CA A:SER17 4.1 25.7 1.0 OD2 A:ASP57 4.1 31.6 1.0 O2A A:GDP201 4.2 32.2 1.0 O A:PRO34 4.2 36.0 1.0 OD1 A:ASP57 4.3 30.8 1.0 O A:ASP33 4.3 35.9 1.0 O3A A:GDP201 4.3 27.5 1.0 O3B A:GDP201 4.4 26.9 1.0 CA A:PRO34 4.4 34.4 1.0 O A:ILE36 4.4 32.9 1.0 O A:THR58 4.6 28.9 1.0 C A:PRO34 4.6 38.4 1.0 CG A:ASP57 4.6 32.1 1.0 PA A:GDP201 4.6 26.6 1.0 O1A A:GDP201 4.6 26.2 1.0 CB A:ALA59 4.7 29.7 1.0 CD2 A:TYR32 4.7 34.8 1.0 O A:HOH378 4.9 32.3 1.0

Magnesium binding site 2 out of 2 in the Kras-G12C in Complex with Compound 1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Kras-G12C in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg203 b:85.1 occ:1.00 O A:HOH412 2.3 37.9 1.0 O A:HOH407 2.4 53.6 1.0 O A:HOH319 2.7 57.5 1.0 O A:HOH440 2.8 47.9 1.0 O A:HOH504 2.9 52.5 1.0 N3 A:GDP201 3.1 28.5 1.0 N2 A:GDP201 3.7 30.9 1.0 C1' A:GDP201 3.8 31.6 1.0 C2 A:GDP201 3.9 31.3 1.0 C4 A:GDP201 4.1 29.2 1.0 O A:HOH429 4.2 38.7 1.0 O2' A:GDP201 4.3 38.0 1.0 N9 A:GDP201 4.4 29.5 1.0 O4' A:GDP201 4.4 30.7 1.0 O3' A:GDP201 4.5 35.3 1.0 O A:HOH494 4.5 49.7 1.0 CD1 A:LEU120 4.6 39.7 1.0 C2' A:GDP201 4.6 35.3 1.0 O A:HOH469 4.8 62.5 1.0 CD2 A:LEU120 5.0 42.6 1.0

J.Popow, W.Farnaby, A.Gollner, C.Kofink, G.Fischer, M.Wurm, D.Zollman, A.Wijaya, N.Mischerikow, C.Hasenoehrl, P.Prokofeva, H.Arnhof, S.Arce-Solano, S.Bell, G.Boeck, E.Diers, A.Frost, J.Goodwin-Tindall, J.Karolyi-Oezguer, S.Khan, T.Klawatsch, M.Koegl, R.Kousek, B.Kratochvil, K.Kropatsch, A.Lauber, R.Mclennan, S.Olt, D.Peter, O.Petermann, V.Roessler, P.Stolt-Bergner, P.Strack, E.Strauss, N.Trainor, V.Vetma, C.Whitworth, S.Zhong, J.Quant, H.Weinstabl, B.Kuster, P.Ettmayer, A.Ciulli. Targeting Cancer with Small Molecule Pan-Kras Degraders Biorxiv 2023.
ISSN: ISSN 2692-8205
DOI: 10.1101/2023.10.24.563163