Magnesium in PDB 6n2j: Tetrahydropyridopyrimidines As Covalent Inhibitors of Kras-G12C

The structure of Tetrahydropyridopyrimidines As Covalent Inhibitors of Kras-G12C, PDB code: 6n2j was solved by G.P.Vigers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.84 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.250, 51.130, 90.120, 90.00, 90.00, 90.00
R / Rfree (%)	13 / 20.4

The binding sites of Magnesium atom in the Tetrahydropyridopyrimidines As Covalent Inhibitors of Kras-G12C (pdb code 6n2j). 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 Tetrahydropyridopyrimidines As Covalent Inhibitors of Kras-G12C, PDB code: 6n2j:

Magnesium binding site 1 out of 1 in the Tetrahydropyridopyrimidines As Covalent Inhibitors of Kras-G12C


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Tetrahydropyridopyrimidines As Covalent Inhibitors of Kras-G12C within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg202 b:21.9 occ:1.00 O2B A:GDP201 2.0 20.1 1.0 O A:HOH312 2.1 19.9 1.0 O A:HOH343 2.1 19.5 1.0 O A:HOH325 2.1 20.2 1.0 OG A:SER17 2.1 20.4 1.0 O A:HOH374 2.2 19.0 1.0 CB A:SER17 3.2 21.6 1.0 PB A:GDP201 3.3 22.4 1.0 O1B A:GDP201 3.6 22.1 1.0 O1A A:GDP201 4.0 25.6 1.0 N A:SER17 4.0 19.9 1.0 OD2 A:ASP57 4.1 24.3 1.0 CA A:SER17 4.2 23.5 1.0 CD1 A:TYR32 4.2 26.5 1.0 OD1 A:ASP57 4.2 23.3 1.0 O3A A:GDP201 4.3 22.2 1.0 O A:ASP33 4.4 26.0 1.0 CB A:ALA59 4.4 23.4 1.0 O3B A:GDP201 4.4 21.3 1.0 CA A:PRO34 4.4 26.2 1.0 PA A:GDP201 4.5 24.1 1.0 O A:THR58 4.6 21.6 1.0 O29 A:K9M203 4.6 25.3 1.0 CG A:ASP57 4.6 22.9 1.0 CE1 A:TYR32 4.6 27.1 1.0 O A:ILE36 4.7 25.2 1.0 O A:TYR32 4.7 32.6 1.0 O A:PRO34 4.8 31.3 1.0 O2A A:GDP201 4.8 21.2 1.0 C A:PRO34 4.9 28.7 1.0 CB A:LYS16 4.9 18.7 1.0 NZ A:LYS16 5.0 22.3 1.0 CE A:LYS16 5.0 19.5 1.0

J.B.Fell, J.P.Fischer, B.R.Baer, J.Ballard, J.F.Blake, K.Bouhana, B.J.Brandhuber, D.M.Briere, L.E.Burgess, M.R.Burkard, H.Chiang, M.J.Chicarelli, K.Davidson, J.J.Gaudino, J.Hallin, L.Hanson, K.Hee, E.J.Hicken, R.J.Hinklin, M.A.Marx, M.J.Mejia, P.Olson, P.Savechenkov, N.Sudhakar, T.P.Tang, G.P.Vigers, H.Zecca, J.G.Christensen. Discovery of Tetrahydropyridopyrimidines As Irreversible Covalent Inhibitors of Kras-G12C with in Vivo Activity. Acs Med Chem Lett V. 9 1230 2018.
ISSN: ISSN 1948-5875
PubMed: 30613331
DOI: 10.1021/ACSMEDCHEMLETT.8B00382