Magnesium in PDB 6gqx: Kras-169 Q61H Gppnhp + Ch-2

The structure of Kras-169 Q61H Gppnhp + Ch-2, PDB code: 6gqx was solved by A.Cruz-Migoni, C.E.Quevedo, S.B.Carr, S.E.V.Phillips, T.H.Rabbitts, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	94.21 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	63.187, 118.032, 156.371, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 23

The binding sites of Magnesium atom in the Kras-169 Q61H Gppnhp + Ch-2 (pdb code 6gqx). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Kras-169 Q61H Gppnhp + Ch-2, PDB code: 6gqx:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Kras-169 Q61H Gppnhp + Ch-2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Kras-169 Q61H Gppnhp + Ch-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg201 b:19.6 occ:1.00 O A:HOH310 2.0 22.1 1.0 O2G A:GNP202 2.0 20.6 1.0 O2B A:GNP202 2.0 19.5 1.0 OG1 A:THR35 2.1 28.3 1.0 O A:HOH304 2.1 15.1 1.0 OG A:SER17 2.1 16.8 1.0 CB A:THR35 3.1 24.7 1.0 CB A:SER17 3.1 20.1 1.0 PB A:GNP202 3.2 20.7 1.0 PG A:GNP202 3.3 21.4 1.0 N3B A:GNP202 3.4 20.4 1.0 N A:THR35 3.8 25.0 1.0 N A:SER17 3.9 21.2 1.0 OD2 A:ASP57 4.0 29.1 1.0 CA A:THR35 4.0 24.7 1.0 CA A:SER17 4.0 21.9 1.0 O3G A:GNP202 4.1 22.6 1.0 O1A A:GNP202 4.1 21.2 1.0 CG2 A:THR35 4.1 25.5 1.0 OD1 A:ASP57 4.2 32.9 1.0 O3A A:GNP202 4.3 21.2 1.0 O1B A:GNP202 4.3 17.9 1.0 O A:THR58 4.3 27.2 1.0 O1G A:GNP202 4.3 24.7 1.0 O A:ASP33 4.4 31.3 1.0 CG A:ASP57 4.5 31.8 1.0 PA A:GNP202 4.5 22.6 1.0 O2A A:GNP202 4.6 23.3 1.0 C A:PRO34 4.8 30.8 1.0 CB A:LYS16 4.9 21.1 1.0 C A:LYS16 4.9 21.7 1.0 CE A:LYS16 5.0 19.2 1.0

Magnesium binding site 2 out of 3 in the Kras-169 Q61H Gppnhp + Ch-2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Kras-169 Q61H Gppnhp + Ch-2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg201 b:24.9 occ:1.00 O2B B:GNP202 2.0 18.8 1.0 O2G B:GNP202 2.0 25.2 1.0 O B:HOH307 2.1 25.4 1.0 OG B:SER17 2.1 23.1 1.0 OG1 B:THR35 2.2 28.9 1.0 O B:HOH310 2.2 28.8 1.0 CB B:THR35 3.1 33.8 1.0 PB B:GNP202 3.1 21.9 1.0 CB B:SER17 3.2 23.9 1.0 PG B:GNP202 3.2 27.9 1.0 N3B B:GNP202 3.4 24.0 1.0 N B:SER17 3.8 22.1 1.0 N B:THR35 3.9 33.1 1.0 OD2 B:ASP57 4.0 36.3 1.0 CA B:SER17 4.0 22.8 1.0 O3G B:GNP202 4.1 24.8 1.0 CA B:THR35 4.1 33.6 1.0 OD1 B:ASP57 4.1 35.1 1.0 O3A B:GNP202 4.2 20.9 1.0 CG2 B:THR35 4.2 30.6 1.0 O1A B:GNP202 4.2 21.8 1.0 O1G B:GNP202 4.2 26.5 1.0 O1B B:GNP202 4.3 21.2 1.0 O B:THR58 4.3 28.6 1.0 O B:ASP33 4.4 32.6 1.0 CG B:ASP57 4.4 37.8 1.0 PA B:GNP202 4.5 21.7 1.0 O2A B:GNP202 4.6 21.2 1.0 CB B:LYS16 4.7 19.4 1.0 C B:PRO34 4.8 30.1 1.0 C B:LYS16 4.9 21.5 1.0 CE B:LYS16 4.9 18.9 1.0 NZ B:LYS16 5.0 18.4 1.0

Magnesium binding site 3 out of 3 in the Kras-169 Q61H Gppnhp + Ch-2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Kras-169 Q61H Gppnhp + Ch-2 within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg201 b:51.2 occ:1.00 O1B C:GNP202 1.8 37.6 1.0 O C:HOH301 2.1 49.4 1.0 OG C:SER17 2.1 35.9 1.0 O C:HOH302 2.2 61.0 1.0 OG1 C:THR35 2.3 86.9 1.0 O1G C:GNP202 2.3 72.3 1.0 PB C:GNP202 3.0 38.6 1.0 CB C:SER17 3.1 34.6 1.0 N3B C:GNP202 3.3 49.8 1.0 PG C:GNP202 3.3 69.2 1.0 CB C:THR35 3.3 85.0 1.0 N C:SER17 3.5 33.8 1.0 CA C:SER17 3.8 34.2 1.0 OD1 C:ASP57 3.9 64.0 1.0 OD2 C:ASP57 4.0 65.1 1.0 O2G C:GNP202 4.0 49.0 1.0 N C:THR35 4.0 94.8 1.0 O3A C:GNP202 4.0 35.6 1.0 O2B C:GNP202 4.1 36.7 1.0 O1A C:GNP202 4.2 43.0 1.0 O2A C:GNP202 4.2 39.1 1.0 CA C:THR35 4.3 90.0 1.0 CG C:ASP57 4.3 61.9 1.0 CG2 C:THR35 4.3 80.2 1.0 PA C:GNP202 4.4 40.3 1.0 O C:ASP33 4.4 99.2 1.0 O C:THR58 4.4 60.3 1.0 CB C:LYS16 4.5 35.0 1.0 O3G C:GNP202 4.6 85.9 1.0 C C:LYS16 4.6 33.8 1.0 NZ C:LYS16 4.8 36.2 1.0 CE C:LYS16 4.8 36.6 1.0 C C:PRO34 5.0 0.2 1.0 CA C:LYS16 5.0 32.8 1.0 N C:LYS16 5.0 32.5 1.0

A.Cruz-Migoni, P.Canning, C.E.Quevedo, C.J.R.Bataille, N.Bery, A.Miller, A.J.Russell, S.E.V.Phillips, S.B.Carr, T.H.Rabbitts. Structure-Based Development of New Ras-Effector Inhibitors From A Combination of Active and Inactive Ras-Binding Compounds. Proc. Natl. Acad. Sci. V. 116 2545 2019U.S.A..
ISSN: ESSN 1091-6490
PubMed: 30683716
DOI: 10.1073/PNAS.1811360116