Magnesium in PDB 7acq: Crystal Structure of Inactive Kras G12D (Gdp) in Complex with the Soaked Dimeric Inhibitor Bi-5747

All present enzymatic activity of Crystal Structure of Inactive Kras G12D (Gdp) in Complex with the Soaked Dimeric Inhibitor Bi-5747:
3.6.5.2;

The structure of Crystal Structure of Inactive Kras G12D (Gdp) in Complex with the Soaked Dimeric Inhibitor Bi-5747, PDB code: 7acq was solved by D.Kessler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.12 / 1.86
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	114.883, 66.316, 74.537, 90.00, 95.12, 90.00
R / Rfree (%)	17.4 / 21

The binding sites of Magnesium atom in the Crystal Structure of Inactive Kras G12D (Gdp) in Complex with the Soaked Dimeric Inhibitor Bi-5747 (pdb code 7acq). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Crystal Structure of Inactive Kras G12D (Gdp) in Complex with the Soaked Dimeric Inhibitor Bi-5747, PDB code: 7acq:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Crystal Structure of Inactive Kras G12D (Gdp) in Complex with the Soaked Dimeric Inhibitor Bi-5747


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 Inactive Kras G12D (Gdp) in Complex with the Soaked Dimeric Inhibitor Bi-5747 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg202 b:11.6 occ:1.00 O A:HOH381 2.2 22.0 1.0 OG A:SER17 2.2 19.1 1.0 O1B A:GDP201 2.3 14.3 1.0 O A:HOH333 2.3 20.6 1.0 O A:HOH331 2.3 21.5 1.0 O A:HOH324 2.3 21.8 1.0 CB A:SER17 3.3 17.2 1.0 PB A:GDP201 3.5 16.5 1.0 O3B A:GDP201 3.6 18.8 1.0 N A:SER17 4.1 15.4 1.0 OD2 A:ASP57 4.2 20.8 1.0 O2A A:GDP201 4.2 24.8 1.0 CA A:PRO34 4.2 38.0 1.0 O A:PRO34 4.2 36.2 1.0 CA A:SER17 4.3 15.8 1.0 OD1 A:ASP57 4.4 22.4 1.0 O A:ASP33 4.4 34.7 1.0 O2B A:GDP201 4.5 16.2 1.0 C A:PRO34 4.6 37.7 1.0 O A:ILE36 4.6 32.7 1.0 O3A A:GDP201 4.6 17.2 1.0 CG A:ASP57 4.7 23.2 1.0 O A:THR58 4.7 23.1 1.0 CD2 A:TYR32 4.7 44.9 1.0 PA A:GDP201 4.7 20.2 1.0 O1A A:GDP201 4.8 19.8 1.0 O A:HOH312 4.9 27.6 1.0 O A:TYR32 5.0 35.5 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of Inactive Kras G12D (Gdp) in Complex with the Soaked Dimeric Inhibitor Bi-5747


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 Inactive Kras G12D (Gdp) in Complex with the Soaked Dimeric Inhibitor Bi-5747 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg203 b:10.8 occ:1.00 OG B:SER17 2.2 17.9 1.0 O2B B:GDP202 2.2 15.2 1.0 O B:HOH330 2.3 21.0 1.0 O B:HOH323 2.3 19.1 1.0 O B:HOH389 2.3 29.9 1.0 O B:HOH324 2.4 26.1 1.0 CB B:SER17 3.4 16.3 1.0 PB B:GDP202 3.5 15.4 1.0 O1B B:GDP202 3.7 18.1 1.0 N B:SER17 4.1 14.4 1.0 OD2 B:ASP57 4.1 26.1 1.0 CA B:PRO34 4.2 46.6 1.0 O1A B:GDP202 4.3 23.2 1.0 CA B:SER17 4.3 16.3 1.0 OD1 B:ASP57 4.4 20.9 1.0 O B:PRO34 4.4 45.9 1.0 O3B B:GDP202 4.5 14.5 1.0 O B:ASP33 4.5 38.9 1.0 O3A B:GDP202 4.6 14.8 1.0 CD2 B:TYR32 4.6 46.9 1.0 C B:PRO34 4.7 47.2 1.0 O B:ILE36 4.7 35.4 1.0 CG B:ASP57 4.7 24.5 1.0 O B:THR58 4.7 24.1 1.0 PA B:GDP202 4.7 18.9 1.0 O2A B:GDP202 4.8 17.1 1.0 CE B:LYS16 4.9 17.7 1.0 CB B:LYS16 4.9 12.4 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of Inactive Kras G12D (Gdp) in Complex with the Soaked Dimeric Inhibitor Bi-5747


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of Inactive Kras G12D (Gdp) in Complex with the Soaked Dimeric Inhibitor Bi-5747 within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg203 b:17.1 occ:1.00 O C:HOH379 2.2 28.9 1.0 O3B C:GDP202 2.2 22.0 1.0 OG C:SER17 2.3 23.4 1.0 O C:HOH352 2.3 27.5 1.0 O C:HOH316 2.3 22.4 1.0 O C:HOH324 2.5 26.1 1.0 CB C:SER17 3.4 22.0 1.0 PB C:GDP202 3.5 21.1 1.0 O1B C:GDP202 3.6 26.4 1.0 N C:SER17 4.0 16.5 1.0 O1A C:GDP202 4.1 29.1 1.0 OD2 C:ASP57 4.2 24.5 1.0 CA C:SER17 4.3 21.2 1.0 CA C:PRO34 4.3 52.1 1.0 OD1 C:ASP57 4.3 27.3 1.0 O C:PRO34 4.4 47.0 1.0 O C:ASP33 4.4 44.4 1.0 O2B C:GDP202 4.5 18.9 1.0 O3A C:GDP202 4.5 20.0 1.0 O C:THR58 4.6 28.9 1.0 CD2 C:TYR32 4.6 43.9 1.0 CG C:ASP57 4.6 25.9 1.0 O C:ILE36 4.7 41.8 1.0 C C:PRO34 4.7 50.7 1.0 PA C:GDP202 4.7 26.3 1.0 CE C:LYS16 4.8 23.7 1.0 O2A C:GDP202 4.8 24.1 1.0 CB C:LYS16 4.9 17.3 1.0 O C:HOH307 5.0 29.9 1.0

D.Kessler, D.Kessler. N/A N/A.