Magnesium in PDB 6bsx: Crystal Structure of Rheb in Complex with Compound 1 at 1.65A Resolution

The structure of Crystal Structure of Rheb in Complex with Compound 1 at 1.65A Resolution, PDB code: 6bsx was solved by S.J.Mahoney, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.26 / 1.65
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	49.370, 49.720, 70.970, 89.99, 77.70, 89.87
R / Rfree (%)	19.7 / 24.4

The binding sites of Magnesium atom in the Crystal Structure of Rheb in Complex with Compound 1 at 1.65A Resolution (pdb code 6bsx). 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 Rheb in Complex with Compound 1 at 1.65A Resolution, PDB code: 6bsx:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Crystal Structure of Rheb in Complex with Compound 1 at 1.65A Resolution


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 Rheb in Complex with Compound 1 at 1.65A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg201 b:13.0 occ:1.00 O A:HOH371 2.0 11.4 1.0 O A:HOH367 2.0 10.7 1.0 O2B A:GDP203 2.0 13.6 1.0 O A:HOH337 2.1 17.4 1.0 O A:HOH323 2.1 12.5 1.0 OG A:SER20 2.1 15.5 1.0 CB A:SER20 3.2 14.9 1.0 PB A:GDP203 3.3 15.4 1.0 O3B A:GDP203 3.5 16.5 1.0 N A:SER20 3.9 9.9 1.0 OD2 A:ASP60 4.1 17.8 1.0 CA A:SER20 4.1 16.2 1.0 OD1 A:ASP60 4.1 18.8 1.0 O A:ASP36 4.2 16.1 1.0 CD2 A:TYR35 4.2 21.8 1.0 CA A:PRO37 4.2 18.2 1.0 O1B A:GDP203 4.3 14.9 1.0 O2A A:GDP203 4.3 16.2 1.0 O3A A:GDP203 4.3 15.9 1.0 O A:PRO37 4.4 14.6 1.0 CE2 A:TYR35 4.5 21.8 1.0 O A:THR61 4.5 20.7 1.0 CG A:ASP60 4.5 17.1 1.0 PA A:GDP203 4.5 16.9 1.0 C A:PRO37 4.6 14.2 1.0 O A:ILE39 4.6 15.7 1.0 O1A A:GDP203 4.8 15.5 1.0 O A:TYR35 4.9 23.1 1.0 O A:ALA62 4.9 36.0 1.0 C A:ASP36 4.9 17.0 1.0 O A:HOH329 5.0 24.9 1.0

Magnesium binding site 2 out of 4 in the Crystal Structure of Rheb in Complex with Compound 1 at 1.65A Resolution


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 Rheb in Complex with Compound 1 at 1.65A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg201 b:13.4 occ:1.00 O B:HOH368 2.0 13.4 1.0 O B:HOH365 2.0 12.4 1.0 OG B:SER20 2.0 15.0 1.0 O1B B:GDP203 2.1 14.0 1.0 O B:HOH320 2.1 14.2 1.0 O B:HOH316 2.3 17.2 1.0 CB B:SER20 3.2 15.2 1.0 PB B:GDP203 3.3 14.4 1.0 O3B B:GDP203 3.5 15.2 1.0 N B:SER20 3.8 12.8 1.0 CA B:SER20 4.1 14.3 1.0 OD2 B:ASP60 4.1 16.2 1.0 OD1 B:ASP60 4.1 19.4 1.0 CD2 B:TYR35 4.2 20.8 1.0 O B:ASP36 4.2 13.8 1.0 O1A B:GDP203 4.3 17.6 1.0 O3A B:GDP203 4.3 14.7 1.0 CA B:PRO37 4.3 17.3 1.0 O2B B:GDP203 4.4 13.7 1.0 PA B:GDP203 4.5 16.0 1.0 O B:THR61 4.5 19.5 1.0 CG B:ASP60 4.5 16.7 1.0 CE2 B:TYR35 4.5 23.4 1.0 O B:PRO37 4.5 14.2 1.0 O B:ALA62 4.6 27.6 1.0 O B:ILE39 4.6 16.6 1.0 C B:PRO37 4.7 16.5 1.0 O2A B:GDP203 4.7 15.1 1.0 O B:TYR35 4.8 19.3 1.0 C B:ASP36 4.9 18.4 1.0 C B:LYS19 5.0 15.3 1.0

Magnesium binding site 3 out of 4 in the Crystal Structure of Rheb in Complex with Compound 1 at 1.65A Resolution


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 Rheb in Complex with Compound 1 at 1.65A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg201 b:14.5 occ:1.00 O C:HOH340 2.0 17.1 1.0 O C:HOH376 2.0 13.6 1.0 O2B C:GDP203 2.0 12.6 1.0 O C:HOH349 2.1 12.3 1.0 O C:HOH319 2.1 14.5 1.0 OG C:SER20 2.1 17.9 1.0 CB C:SER20 3.2 15.1 1.0 PB C:GDP203 3.3 14.4 1.0 O3B C:GDP203 3.6 16.3 1.0 N C:SER20 3.9 13.0 1.0 OD2 C:ASP60 4.1 20.9 1.0 CA C:SER20 4.1 17.1 1.0 OD1 C:ASP60 4.2 18.3 1.0 O C:ASP36 4.2 17.8 1.0 CA C:PRO37 4.2 17.9 1.0 CD2 C:TYR35 4.3 22.1 1.0 O2A C:GDP203 4.3 17.8 1.0 O1B C:GDP203 4.3 13.4 1.0 O3A C:GDP203 4.3 16.7 1.0 O C:PRO37 4.4 16.6 1.0 O C:THR61 4.5 21.5 1.0 CG C:ASP60 4.5 21.6 1.0 PA C:GDP203 4.5 16.3 1.0 CE2 C:TYR35 4.6 19.4 1.0 C C:PRO37 4.6 17.0 1.0 O C:ILE39 4.6 19.0 1.0 O1A C:GDP203 4.8 14.5 1.0 O C:TYR35 4.9 22.0 1.0 O C:HOH322 4.9 26.5 1.0 C C:ASP36 4.9 18.0 1.0 CB C:LYS19 5.0 14.5 1.0

Magnesium binding site 4 out of 4 in the Crystal Structure of Rheb in Complex with Compound 1 at 1.65A Resolution


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 Rheb in Complex with Compound 1 at 1.65A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg201 b:11.9 occ:1.00 O D:HOH332 2.0 12.5 1.0 OG D:SER20 2.0 19.2 1.0 O D:HOH366 2.0 12.0 1.0 O D:HOH351 2.1 16.0 1.0 O1B D:GDP203 2.1 13.6 1.0 O D:HOH328 2.1 17.0 1.0 CB D:SER20 3.1 18.0 1.0 PB D:GDP203 3.3 14.0 1.0 O3B D:GDP203 3.6 13.2 1.0 N D:SER20 3.8 13.5 1.0 OD2 D:ASP60 4.0 20.3 1.0 CA D:SER20 4.0 16.7 1.0 CD2 D:TYR35 4.2 21.4 1.0 OD1 D:ASP60 4.2 20.8 1.0 O1A D:GDP203 4.2 17.5 1.0 O D:ASP36 4.3 15.4 1.0 O3A D:GDP203 4.3 14.6 1.0 CA D:PRO37 4.4 17.1 1.0 O2B D:GDP203 4.4 13.3 1.0 O D:PRO37 4.5 14.7 1.0 O D:THR61 4.5 21.1 1.0 PA D:GDP203 4.5 15.4 1.0 CG D:ASP60 4.5 19.6 1.0 CE2 D:TYR35 4.5 20.5 1.0 O D:ILE39 4.6 18.3 1.0 C D:PRO37 4.7 15.8 1.0 O2A D:GDP203 4.7 14.2 1.0 O D:TYR35 4.8 20.2 1.0 O D:HOH346 5.0 26.5 1.0 C D:ASP36 5.0 17.8 1.0 C D:LYS19 5.0 14.8 1.0

S.J.Mahoney, S.Narayan, L.Molz, L.A.Berstler, S.A.Kang, G.P.Vlasuk, E.Saiah. A Small Molecule Inhibitor of Rheb Selectively Targets MTORC1 Signaling. Nat Commun V. 9 548 2018.
ISSN: ESSN 2041-1723
PubMed: 29416044
DOI: 10.1038/S41467-018-03035-Z