Magnesium in PDB 9bl0: Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133

All present enzymatic activity of Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133:
3.6.5.2;

The structure of Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133, PDB code: 9bl0 was solved by M.Xu, S.L.Deck, S.K.Milano, C.Aplin, R.A.Cerione, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.17 / 1.66
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	75.361, 75.361, 203.864, 90, 90, 120
R / Rfree (%)	17.9 / 19.5

The structure of Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133 also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Magnesium atom in the Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133 (pdb code 9bl0). 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 G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133, PDB code: 9bl0:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg202 b:16.6 occ:1.00 O3B A:GDP201 2.0 17.1 1.0 O A:HOH316 2.1 16.2 1.0 OG A:SER17 2.1 15.2 1.0 O A:HOH324 2.1 15.4 1.0 O A:HOH317 2.2 15.1 1.0 O A:HOH335 2.2 17.3 1.0 CB A:SER17 3.2 17.4 1.0 PB A:GDP201 3.3 16.6 1.0 O1B A:GDP201 3.6 17.2 1.0 N A:SER17 4.0 14.3 1.0 OD2 A:ASP57 4.1 19.2 1.0 O1A A:GDP201 4.1 20.9 1.0 CA A:SER17 4.1 16.3 1.0 O A:PRO34 4.2 18.5 1.0 O A:ASP33 4.2 22.3 1.0 OD1 A:ASP57 4.2 16.1 1.0 O3A A:GDP201 4.3 16.2 1.0 O2B A:GDP201 4.4 15.3 1.0 CA A:PRO34 4.5 18.3 1.0 O A:THR58 4.5 17.3 1.0 PA A:GDP201 4.5 17.5 1.0 CG A:ASP57 4.6 19.9 1.0 O A:HOH328 4.6 19.0 1.0 C A:PRO34 4.6 19.9 1.0 O A:ILE36 4.6 20.1 1.0 O2A A:GDP201 4.7 16.8 1.0 CB A:ALA59 4.8 18.0 1.0 CD2 A:TYR32 4.8 24.2 1.0 O A:TYR32 5.0 22.1 1.0

Magnesium binding site 2 out of 2 in the Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Kras G12D Mutant Kras 1-169 at 298 K Bound to Mrtx-1133 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg202 b:17.1 occ:1.00 O B:HOH314 2.0 16.0 1.0 OG B:SER17 2.1 15.8 1.0 O3B B:GDP201 2.1 18.4 1.0 O B:HOH321 2.1 15.2 1.0 O B:HOH333 2.1 16.7 1.0 CB B:SER17 3.2 18.7 1.0 PB B:GDP201 3.3 17.4 1.0 O1B B:GDP201 3.6 17.8 1.0 N B:SER17 4.0 13.9 1.0 O1A B:GDP201 4.1 22.8 1.0 OD2 B:ASP57 4.1 19.9 1.0 CA B:SER17 4.2 15.1 1.0 O B:ASP33 4.2 23.8 1.0 O B:PRO34 4.2 19.6 1.0 OD1 B:ASP57 4.2 15.9 1.0 O3A B:GDP201 4.3 16.6 1.0 O2B B:GDP201 4.4 15.9 1.0 CA B:PRO34 4.4 17.7 1.0 O B:THR58 4.5 17.4 1.0 O B:HOH320 4.5 18.7 1.0 PA B:GDP201 4.5 20.1 1.0 CG B:ASP57 4.6 18.7 1.0 C B:PRO34 4.6 19.4 1.0 O B:ILE36 4.6 19.5 1.0 O2A B:GDP201 4.7 18.2 1.0 CB B:ALA59 4.7 17.6 1.0 CD2 B:TYR32 4.8 24.6 1.0 O B:TYR32 5.0 24.1 1.0

M.Xu, S.L.Deck, S.K.Milano, C.Aplin, R.A.Cerione. Room Temperature Structures of Oncogenic Kras-G12D Bound to Mrtx-1133 To Be Published.