Aluminium in PDB 9bhq: Crystal Structure of Kras G12A in A Transition State Mimetic Complex with Cypa and Rmc-7977

All present enzymatic activity of Crystal Structure of Kras G12A 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 G12A in A Transition State Mimetic Complex with Cypa and Rmc-7977, PDB code: 9bhq 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)	29.81 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.606, 83.312, 127.691, 90, 90, 90
R / Rfree (%)	19.2 / 23.2

The structure of Crystal Structure of Kras G12A in A Transition State Mimetic Complex with Cypa and Rmc-7977 also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Fluorine	(F)	6 atoms

The binding sites of Aluminium atom in the Crystal Structure of Kras G12A in A Transition State Mimetic Complex with Cypa and Rmc-7977 (pdb code 9bhq). This binding sites where shown within 5.0 Angstroms radius around Aluminium atom.
In total 2 binding sites of Aluminium where determined in the Crystal Structure of Kras G12A in A Transition State Mimetic Complex with Cypa and Rmc-7977, PDB code: 9bhq:
Jump to Aluminium binding site number: 1; 2;

Aluminium binding site 1 out of 2 in the Crystal Structure of Kras G12A in A Transition State Mimetic Complex with Cypa and Rmc-7977


Mono view


Stereo pair view

A full contact list of Aluminium with other atoms in the Al binding site number 1 of Crystal Structure of Kras G12A in A Transition State Mimetic Complex with Cypa and Rmc-7977 within 5.0Å range: probe atom residue distance (Å) B Occ A:Al202 b:19.4 occ:1.00 AL A:AF3202 0.0 19.4 1.0 F1 A:AF3202 1.8 18.1 1.0 F2 A:AF3202 1.8 17.7 1.0 F3 A:AF3202 1.8 18.0 1.0 O1B A:GDP201 2.0 17.1 1.0 O A:HOH321 2.0 16.5 1.0 H A:THR35 3.1 22.9 1.0 HZ1 A:LYS16 3.2 21.2 1.0 H A:GLY13 3.2 23.7 1.0 HA A:ALA12 3.3 23.4 1.0 HE22 A:GLN61 3.3 24.9 1.0 PB A:GDP201 3.4 15.2 1.0 HH A:TYR32 3.4 30.2 1.0 H A:GLY60 3.4 20.3 1.0 MG A:MG203 3.6 17.9 1.0 HA A:PRO34 3.6 26.1 1.0 O2B A:GDP201 3.7 17.7 1.0 HE1 A:TYR32 3.8 24.1 1.0 HA A:ALA59 3.8 23.4 1.0 HB1 A:ALA12 4.0 22.2 1.0 N A:THR35 4.0 19.1 1.0 NZ A:LYS16 4.0 17.6 1.0 N A:GLY13 4.0 19.7 1.0 NE2 A:GLN61 4.1 20.7 1.0 HB A:THR35 4.1 23.8 1.0 OE1 A:GLN61 4.1 22.5 1.0 CA A:ALA12 4.1 19.5 1.0 HB3 A:PRO34 4.1 25.9 1.0 HE2 A:LYS16 4.1 21.0 1.0 O A:HOH330 4.2 16.1 1.0 HZ3 A:LYS16 4.2 21.2 1.0 OH A:TYR32 4.2 25.2 1.0 O3B A:GDP201 4.2 16.9 1.0 N A:GLY60 4.3 16.9 1.0 O A:HOH319 4.3 19.1 1.0 CA A:PRO34 4.4 21.7 1.0 CB A:ALA12 4.4 18.5 1.0 HB2 A:ALA12 4.4 22.2 1.0 CD A:GLN61 4.5 20.2 1.0 CE A:LYS16 4.5 17.5 1.0 O3A A:GDP201 4.5 16.8 1.0 CE1 A:TYR32 4.6 20.0 1.0 CB A:PRO34 4.6 21.6 1.0 HZ2 A:LYS16 4.6 21.2 1.0 C A:ALA12 4.6 20.2 1.0 HE3 A:LYS16 4.6 21.0 1.0 O A:THR35 4.7 18.7 1.0 HB2 A:PRO34 4.7 25.9 1.0 CA A:ALA59 4.7 19.5 1.0 CB A:THR35 4.7 19.8 1.0 O A:THR58 4.7 18.0 1.0 C A:PRO34 4.7 17.6 1.0 HE21 A:GLN61 4.7 24.9 1.0 OG1 A:THR35 4.7 15.7 1.0 HA2 A:GLY13 4.8 24.1 1.0 CA A:THR35 4.9 18.6 1.0 CZ A:TYR32 4.9 23.9 1.0 HA3 A:GLY60 4.9 25.7 1.0 HB1 A:ALA59 4.9 25.0 1.0

Aluminium binding site 2 out of 2 in the Crystal Structure of Kras G12A in A Transition State Mimetic Complex with Cypa and Rmc-7977


Mono view


Stereo pair view

A full contact list of Aluminium with other atoms in the Al binding site number 2 of Crystal Structure of Kras G12A in A Transition State Mimetic Complex with Cypa and Rmc-7977 within 5.0Å range: probe atom residue distance (Å) B Occ C:Al202 b:27.8 occ:1.00 AL C:AF3202 0.0 27.8 1.0 F1 C:AF3202 1.8 26.8 1.0 F2 C:AF3202 1.8 28.9 1.0 F3 C:AF3202 1.8 28.7 1.0 O2B C:GDP201 2.0 31.6 1.0 O C:HOH340 2.0 27.2 1.0 HZ1 C:LYS16 3.1 34.8 1.0 H C:THR35 3.2 35.3 1.0 H C:GLY60 3.2 32.0 1.0 HA C:ALA12 3.2 39.9 1.0 H C:GLY13 3.2 37.1 1.0 HE22 C:GLN61 3.3 36.6 1.0 PB C:GDP201 3.4 31.9 1.0 HA C:ALA59 3.6 31.1 1.0 MG C:MG203 3.7 30.2 1.0 HA C:PRO34 3.7 39.3 1.0 O1B C:GDP201 3.8 25.6 1.0 NZ C:LYS16 3.9 29.0 1.0 HB1 C:ALA12 3.9 41.1 1.0 HZ3 C:LYS16 3.9 34.8 1.0 HE1 C:TYR32 4.0 45.4 1.0 N C:GLY13 4.0 30.9 1.0 NE2 C:GLN61 4.0 30.5 1.0 HB C:THR35 4.0 31.4 1.0 HB3 C:PRO34 4.0 36.7 1.0 N C:THR35 4.0 29.4 1.0 CA C:ALA12 4.0 33.2 1.0 N C:GLY60 4.0 26.7 1.0 O C:HOH323 4.1 26.4 1.0 OH C:TYR32 4.1 40.0 1.0 O3B C:GDP201 4.1 29.3 1.0 OE1 C:GLN61 4.1 28.7 1.0 HE2 C:LYS16 4.2 32.1 1.0 HB2 C:ALA12 4.3 41.1 1.0 CB C:ALA12 4.3 34.2 1.0 CA C:PRO34 4.4 32.7 1.0 HZ2 C:LYS16 4.5 34.8 1.0 CA C:ALA59 4.5 25.9 1.0 CE C:LYS16 4.5 26.7 1.0 CD C:GLN61 4.5 30.2 1.0 O3A C:GDP201 4.5 32.6 1.0 C C:ALA12 4.6 33.9 1.0 O C:HOH327 4.6 26.6 1.0 CB C:PRO34 4.6 30.6 1.0 O C:THR58 4.6 24.2 1.0 HA3 C:GLY60 4.6 37.8 1.0 HE21 C:GLN61 4.7 36.6 1.0 HH C:TYR32 4.7 48.1 1.0 HE3 C:LYS16 4.7 32.1 1.0 CB C:THR35 4.7 26.1 1.0 CE1 C:TYR32 4.7 37.8 1.0 HB2 C:PRO34 4.7 36.7 1.0 HB1 C:ALA59 4.7 34.4 1.0 HA2 C:GLY13 4.8 41.3 1.0 C C:PRO34 4.8 27.5 1.0 OG1 C:THR35 4.8 26.0 1.0 O C:THR35 4.8 27.3 1.0 C C:ALA59 4.8 28.0 1.0 CZ C:TYR32 4.9 41.5 1.0 CA C:GLY60 4.9 31.5 1.0 CA C:THR35 4.9 28.0 1.0

Y.Pourfarjam, Y.Goldgur, A.Cuevas-Navarro, P.Lito. Crystal Structure of Kras G12A in A Transition State Mimetic Complex with Cypa and Rmc-7977 To Be Published.