Magnesium in PDB 7aca: Crystal Structure of An Active Kras G12D (Gppcp) Dimer in Complex with Bi-5747

All present enzymatic activity of Crystal Structure of An Active Kras G12D (Gppcp) Dimer in Complex with Bi-5747:
3.6.5.2;

The structure of Crystal Structure of An Active Kras G12D (Gppcp) Dimer in Complex with Bi-5747, PDB code: 7aca was solved by D.Kessler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.99 / 1.57
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	69.264, 67.185, 71.435, 90.00, 96.47, 90.00
R / Rfree (%)	18.9 / 20.5

The binding sites of Magnesium atom in the Crystal Structure of An Active Kras G12D (Gppcp) Dimer in Complex with Bi-5747 (pdb code 7aca). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Crystal Structure of An Active Kras G12D (Gppcp) Dimer in Complex with Bi-5747, PDB code: 7aca:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Crystal Structure of An Active Kras G12D (Gppcp) Dimer in Complex with 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 An Active Kras G12D (Gppcp) Dimer in Complex with Bi-5747 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg201 b:15.9 occ:1.00 O2B A:GCP202 2.0 16.3 1.0 O1G A:GCP202 2.0 17.2 1.0 OG1 A:THR35 2.1 17.4 1.0 OG A:SER17 2.1 16.3 1.0 O A:HOH301 2.3 30.0 1.0 O A:HOH303 2.3 30.0 1.0 CB A:THR35 3.1 16.8 1.0 CB A:SER17 3.2 15.6 1.0 PG A:GCP202 3.2 17.6 1.0 PB A:GCP202 3.2 17.4 1.0 C3B A:GCP202 3.5 16.8 1.0 N A:SER17 3.8 14.2 1.0 N A:THR35 3.9 17.8 1.0 CA A:SER17 4.1 13.6 1.0 OD2 A:ASP57 4.1 21.5 1.0 CA A:THR35 4.1 16.8 1.0 O1A A:GCP202 4.1 16.0 1.0 CG2 A:THR35 4.1 15.2 1.0 OD1 A:ASP57 4.2 18.6 1.0 O A:HOH377 4.2 23.7 1.0 O1B A:GCP202 4.2 16.8 1.0 O3G A:GCP202 4.3 16.6 1.0 O2G A:GCP202 4.3 18.2 1.0 O3A A:GCP202 4.4 15.7 1.0 O A:THR58 4.4 16.8 1.0 O A:ASP33 4.4 21.7 1.0 CG A:ASP57 4.5 19.0 1.0 PA A:GCP202 4.6 16.6 1.0 CB A:LYS16 4.7 13.7 1.0 O2A A:GCP202 4.8 16.5 1.0 CE A:LYS16 4.8 16.5 1.0 C A:PRO34 4.8 23.0 1.0 C A:LYS16 4.9 15.2 1.0

Magnesium binding site 2 out of 4 in the Crystal Structure of An Active Kras G12D (Gppcp) Dimer in Complex with 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 An Active Kras G12D (Gppcp) Dimer in Complex with Bi-5747 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg201 b:15.3 occ:1.00 O1G B:GCP202 2.0 16.0 1.0 OG1 B:THR35 2.0 16.1 1.0 O2B B:GCP202 2.1 15.7 1.0 OG B:SER17 2.1 16.6 1.0 O B:HOH303 2.3 30.0 1.0 O B:HOH301 2.3 30.0 1.0 CB B:THR35 3.1 16.3 1.0 PG B:GCP202 3.2 16.1 1.0 CB B:SER17 3.2 15.5 1.0 PB B:GCP202 3.3 16.4 1.0 C3B B:GCP202 3.5 14.3 1.0 N B:THR35 3.8 18.2 1.0 N B:SER17 3.9 12.8 1.0 OD2 B:ASP57 4.1 19.6 1.0 CG2 B:THR35 4.1 17.9 1.0 CA B:THR35 4.1 16.8 1.0 CA B:SER17 4.1 13.1 1.0 OD1 B:ASP57 4.2 18.3 1.0 O1A B:GCP202 4.2 18.4 1.0 O2G B:GCP202 4.2 18.5 1.0 O B:HOH364 4.2 23.6 1.0 O1B B:GCP202 4.3 15.5 1.0 O B:ASP33 4.4 20.0 1.0 O B:THR58 4.4 15.7 1.0 O3G B:GCP202 4.4 15.9 1.0 O3A B:GCP202 4.4 15.5 1.0 CG B:ASP57 4.5 18.3 1.0 PA B:GCP202 4.6 17.0 1.0 CB B:LYS16 4.8 13.9 1.0 O2A B:GCP202 4.8 18.0 1.0 C B:PRO34 4.8 23.2 1.0 CE B:LYS16 4.8 14.1 1.0 C B:LYS16 5.0 14.5 1.0

Magnesium binding site 3 out of 4 in the Crystal Structure of An Active Kras G12D (Gppcp) Dimer in Complex with 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 An Active Kras G12D (Gppcp) Dimer in Complex with Bi-5747 within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg201 b:15.6 occ:1.00 O2B C:GCP202 2.0 14.9 1.0 O1G C:GCP202 2.0 17.1 1.0 OG C:SER17 2.1 16.1 1.0 OG1 C:THR35 2.1 15.2 1.0 O C:HOH303 2.1 30.0 1.0 O C:HOH302 2.4 30.0 1.0 CB C:THR35 3.2 19.1 1.0 CB C:SER17 3.2 13.5 1.0 PG C:GCP202 3.2 17.7 1.0 PB C:GCP202 3.2 16.2 1.0 C3B C:GCP202 3.4 15.6 1.0 N C:SER17 3.8 13.1 1.0 N C:THR35 3.9 16.2 1.0 CA C:SER17 4.1 12.3 1.0 OD2 C:ASP57 4.1 20.4 1.0 O1A C:GCP202 4.1 16.9 1.0 CA C:THR35 4.1 15.2 1.0 OD1 C:ASP57 4.2 19.0 1.0 CG2 C:THR35 4.2 16.6 1.0 O2G C:GCP202 4.2 16.6 1.0 O1B C:GCP202 4.2 14.1 1.0 O3G C:GCP202 4.3 19.4 1.0 O3A C:GCP202 4.3 13.4 1.0 O C:THR58 4.4 18.1 1.0 O C:HOH314 4.4 30.0 1.0 CG C:ASP57 4.5 20.2 1.0 PA C:GCP202 4.6 16.2 1.0 O C:ASP33 4.6 18.7 1.0 CB C:LYS16 4.7 15.1 1.0 CE C:LYS16 4.7 17.4 1.0 O2A C:GCP202 4.8 17.4 1.0 C C:PRO34 4.8 20.7 1.0 C C:LYS16 4.9 15.5 1.0 NZ C:LYS16 5.0 16.3 1.0

Magnesium binding site 4 out of 4 in the Crystal Structure of An Active Kras G12D (Gppcp) Dimer in Complex with Bi-5747


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of An Active Kras G12D (Gppcp) Dimer in Complex with Bi-5747 within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg201 b:16.7 occ:1.00 O3G D:GCP202 1.9 17.1 1.0 OG D:SER17 2.0 15.2 1.0 O2B D:GCP202 2.0 17.0 1.0 OG1 D:THR35 2.1 16.8 1.0 O D:HOH305 2.2 30.0 1.0 O D:HOH301 2.3 30.0 1.0 CB D:SER17 3.1 15.3 1.0 CB D:THR35 3.2 19.4 1.0 PG D:GCP202 3.2 19.7 1.0 PB D:GCP202 3.2 17.1 1.0 C3B D:GCP202 3.5 16.6 1.0 N D:SER17 3.8 14.2 1.0 N D:THR35 3.9 16.9 1.0 CA D:SER17 4.0 14.1 1.0 OD2 D:ASP57 4.1 20.6 1.0 O1A D:GCP202 4.1 16.9 1.0 OD1 D:ASP57 4.1 17.5 1.0 CA D:THR35 4.2 16.5 1.0 O1G D:GCP202 4.2 17.8 1.0 CG2 D:THR35 4.2 20.0 1.0 O1B D:GCP202 4.2 15.3 1.0 O2G D:GCP202 4.3 18.9 1.0 O D:HOH310 4.3 30.0 1.0 O3A D:GCP202 4.4 15.6 1.0 O D:THR58 4.4 16.9 1.0 CG D:ASP57 4.5 19.2 1.0 O D:ASP33 4.5 22.4 1.0 PA D:GCP202 4.6 17.4 1.0 CB D:LYS16 4.7 14.5 1.0 CE D:LYS16 4.8 15.3 1.0 O2A D:GCP202 4.8 16.5 1.0 C D:PRO34 4.9 22.0 1.0 C D:LYS16 4.9 16.7 1.0

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