Magnesium in PDB 9bho: Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977

All present enzymatic activity of Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977:
3.6.5.2; 5.2.1.8;

The structure of Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977, PDB code: 9bho was solved by Y.Pourfarjam, Y.Goldgur, A.Cuevas-Navarro, P.Lito, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.79 / 1.89
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.292, 83.048, 127.632, 90, 90, 90
R / Rfree (%)	18.4 / 21.8

The structure of Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977 also contains other interesting chemical elements:

Aluminium	(Al)	2 atoms
Fluorine	(F)	6 atoms

The binding sites of Magnesium atom in the Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977 (pdb code 9bho). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977, PDB code: 9bho:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg202 b:17.3 occ:1.00 O3B A:GDP203 2.0 16.6 1.0 F1 A:AF3201 2.0 21.6 1.0 O A:HOH321 2.1 18.2 1.0 OG A:SER17 2.1 16.8 1.0 O A:HOH318 2.1 17.8 1.0 OG1 A:THR35 2.2 17.8 1.0 HB A:THR35 3.0 25.4 1.0 HB2 A:SER17 3.0 20.4 1.0 CB A:SER17 3.1 16.9 1.0 CB A:THR35 3.1 21.1 1.0 H A:THR35 3.2 22.8 1.0 PB A:GDP203 3.3 18.1 1.0 H A:SER17 3.3 17.4 1.0 AL A:AF3201 3.5 22.0 1.0 O2B A:GDP203 3.5 21.2 1.0 N A:THR35 3.8 18.9 1.0 HB3 A:SER17 3.8 20.4 1.0 N A:SER17 3.9 14.5 1.0 HB2 A:LYS16 3.9 18.1 1.0 HE2 A:LYS16 3.9 23.7 1.0 OD2 A:ASP57 4.0 18.9 1.0 CA A:SER17 4.1 16.3 1.0 CA A:THR35 4.1 17.2 1.0 HA A:PRO34 4.1 28.9 1.0 O2A A:GDP203 4.1 19.3 1.0 HG21 A:THR35 4.2 24.9 1.0 OD1 A:ASP57 4.2 18.7 1.0 O A:HOH307 4.2 31.3 1.0 CG2 A:THR35 4.3 20.7 1.0 O1B A:GDP203 4.3 17.9 1.0 O3A A:GDP203 4.3 18.4 1.0 HA A:SER17 4.4 19.6 1.0 O A:THR58 4.4 19.8 1.0 CG A:ASP57 4.4 18.5 1.0 F2 A:AF3201 4.5 20.0 1.0 PA A:GDP203 4.5 18.8 1.0 O A:ASP33 4.5 20.2 1.0 HA A:THR35 4.6 20.7 1.0 O1A A:GDP203 4.6 16.2 1.0 O A:HOH334 4.6 18.6 1.0 C A:PRO34 4.7 19.0 1.0 HZ1 A:LYS16 4.8 23.4 1.0 HG23 A:THR35 4.8 24.9 1.0 HZ3 A:LYS16 4.8 23.4 1.0 CE A:LYS16 4.8 19.7 1.0 CA A:PRO34 4.8 24.0 1.0 CB A:LYS16 4.8 15.1 1.0 F3 A:AF3201 4.9 23.9 1.0 C A:LYS16 4.9 16.5 1.0 HG22 A:THR35 5.0 24.9 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977 within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg202 b:31.9 occ:1.00 O1B C:GDP203 1.9 27.6 1.0 O C:HOH322 1.9 28.8 1.0 F1 C:AF3201 2.0 29.2 1.0 OG C:SER17 2.1 29.4 1.0 O C:HOH334 2.2 30.3 1.0 OG1 C:THR35 2.3 26.1 1.0 HB C:THR35 2.9 32.5 1.0 CB C:THR35 3.1 27.0 1.0 HB2 C:SER17 3.1 38.9 1.0 CB C:SER17 3.2 32.4 1.0 PB C:GDP203 3.2 37.0 1.0 H C:SER17 3.2 32.7 1.0 H C:THR35 3.3 36.7 1.0 O3B C:GDP203 3.4 33.0 1.0 AL C:AF3201 3.6 29.1 1.0 N C:THR35 3.8 30.5 1.0 N C:SER17 3.8 27.2 1.0 HB3 C:SER17 3.8 38.9 1.0 HB2 C:LYS16 3.8 32.3 1.0 HE2 C:LYS16 4.0 32.6 1.0 OD1 C:ASP57 4.1 23.1 1.0 CA C:THR35 4.1 27.4 1.0 CA C:SER17 4.1 27.1 1.0 OD2 C:ASP57 4.1 26.4 1.0 HA C:PRO34 4.1 38.0 1.0 O2A C:GDP203 4.1 30.4 1.0 HG21 C:THR35 4.1 34.1 1.0 O2B C:GDP203 4.2 29.0 1.0 O3A C:GDP203 4.2 33.3 1.0 O C:THR58 4.2 27.5 1.0 CG2 C:THR35 4.3 28.4 1.0 O C:HOH305 4.3 32.2 1.0 HA C:SER17 4.4 32.5 1.0 CG C:ASP57 4.4 22.6 1.0 O C:HOH341 4.5 28.5 1.0 HZ3 C:LYS16 4.5 41.5 1.0 PA C:GDP203 4.5 31.0 1.0 F2 C:AF3201 4.5 32.0 1.0 HA C:THR35 4.6 32.9 1.0 O1A C:GDP203 4.6 32.0 1.0 HZ1 C:LYS16 4.6 41.5 1.0 O C:ASP33 4.7 31.4 1.0 C C:PRO34 4.7 30.3 1.0 HG23 C:THR35 4.7 34.1 1.0 CB C:LYS16 4.8 26.9 1.0 CE C:LYS16 4.8 27.1 1.0 CA C:PRO34 4.9 31.6 1.0 NZ C:LYS16 4.9 34.5 1.0 C C:LYS16 4.9 30.9 1.0 HG22 C:THR35 4.9 34.1 1.0 HA C:ALA59 4.9 33.7 1.0

Y.Pourfarjam, Y.Goldgur, A.Cuevas-Navarro, P.Lito. Crystal Structure of Kras G12S in A Transition State Mimetic Complex with Cypa and Rmc-7977 To Be Published.