Magnesium in PDB 6bt0: Crystal Structure of Rheb in Complex with Compound NR1

The structure of Crystal Structure of Rheb in Complex with Compound NR1, PDB code: 6bt0 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)	46.37 / 2.60
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	49.150, 60.140, 66.320, 68.35, 90.01, 72.05
R / Rfree (%)	21.7 / 31.6

The structure of Crystal Structure of Rheb in Complex with Compound NR1 also contains other interesting chemical elements:

Bromine	(Br)	1 atom
Chlorine	(Cl)	2 atoms

The binding sites of Magnesium atom in the Crystal Structure of Rheb in Complex with Compound NR1 (pdb code 6bt0). 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 NR1, PDB code: 6bt0:
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 NR1


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 NR1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg201 b:18.6 occ:1.00 O1B A:GDP202 2.0 26.4 1.0 O A:HOH301 2.0 12.6 1.0 O A:HOH304 2.0 25.7 1.0 O A:HOH302 2.1 14.1 1.0 OG A:SER20 2.1 19.7 1.0 O A:HOH303 2.2 8.9 1.0 PB A:GDP202 3.1 28.2 1.0 O3B A:GDP202 3.2 26.1 1.0 CB A:SER20 3.3 20.3 1.0 O1A A:GDP202 3.8 24.0 1.0 OD2 A:ASP60 4.0 22.0 1.0 N A:SER20 4.0 21.1 1.0 O2B A:GDP202 4.1 27.1 1.0 CA A:PRO37 4.2 34.1 1.0 OD1 A:ASP60 4.2 20.9 1.0 CA A:SER20 4.2 20.8 1.0 O3A A:GDP202 4.2 26.6 1.0 CD2 A:TYR35 4.3 29.4 1.0 O A:ASP36 4.4 33.0 1.0 PA A:GDP202 4.4 25.1 1.0 CG A:ASP60 4.5 22.4 1.0 O2A A:GDP202 4.6 24.8 1.0 O A:THR61 4.6 22.5 1.0 O A:ALA62 4.6 23.5 1.0 NZ A:LYS19 4.6 19.9 1.0 CE2 A:TYR35 4.6 30.5 1.0 CB A:PRO37 4.8 34.5 1.0 CE A:LYS19 4.8 20.1 1.0 N A:PRO37 4.9 33.5 1.0 CB A:LYS19 4.9 20.7 1.0 C A:ASP36 4.9 33.6 1.0 O A:TYR35 4.9 30.5 1.0 O A:ILE39 5.0 33.6 1.0 C A:PRO37 5.0 35.6 1.0

Magnesium binding site 2 out of 4 in the Crystal Structure of Rheb in Complex with Compound NR1


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 NR1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg201 b:25.2 occ:1.00 O B:HOH302 2.0 26.0 1.0 OG B:SER20 2.1 25.5 1.0 O B:HOH303 2.3 22.7 1.0 O B:HOH306 2.3 22.2 1.0 O B:HOH305 2.6 39.2 1.0 O3B B:GDP202 2.7 24.8 1.0 CB B:SER20 3.4 25.7 1.0 O B:ASP36 3.5 41.4 1.0 OD2 B:ASP60 3.7 39.7 1.0 PB B:GDP202 3.9 25.1 1.0 CA B:PRO37 4.0 38.7 1.0 OD1 B:ASP60 4.1 40.1 1.0 CG B:ASP60 4.2 40.5 1.0 O2B B:GDP202 4.3 22.8 1.0 C B:ASP36 4.4 41.7 1.0 N B:SER20 4.5 26.1 1.0 CA B:SER20 4.5 25.2 1.0 C B:PRO37 4.5 39.7 1.0 O B:THR61 4.6 37.3 1.0 O B:ALA62 4.6 37.6 1.0 N B:PRO37 4.6 37.1 1.0 CB B:TYR35 4.7 48.4 1.0 O2A B:GDP202 4.7 21.6 1.0 O B:PRO37 4.7 38.5 1.0 O1B B:GDP202 4.7 25.8 1.0 O B:TYR35 4.8 47.6 1.0 O1A B:GDP202 4.8 24.4 1.0 ND2 B:ASN41 4.9 50.1 1.0 CD2 B:TYR35 4.9 44.5 1.0 OD1 B:ASN41 5.0 53.2 1.0

Magnesium binding site 3 out of 4 in the Crystal Structure of Rheb in Complex with Compound NR1


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 NR1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg201 b:20.2 occ:1.00 O C:HOH303 1.9 18.7 1.0 OG C:SER20 2.0 25.2 1.0 O C:HOH301 2.2 15.6 1.0 O1B C:GDP202 2.3 25.9 1.0 O C:HOH304 2.8 39.8 1.0 CB C:SER20 3.3 24.4 1.0 PB C:GDP202 3.4 29.3 1.0 O3B C:GDP202 3.5 25.6 1.0 OD2 C:ASP60 3.8 25.5 1.0 OD1 C:ASP60 3.8 29.6 1.0 N C:SER20 4.0 23.9 1.0 CA C:SER20 4.2 23.9 1.0 CA C:PRO37 4.2 53.2 1.0 CG C:ASP60 4.3 28.3 1.0 O1A C:GDP202 4.3 22.6 1.0 CD2 C:TYR35 4.3 52.3 1.0 O C:ALA62 4.4 34.1 1.0 O3A C:GDP202 4.5 26.0 1.0 O2B C:GDP202 4.5 29.8 1.0 O C:ASP36 4.5 52.0 1.0 PA C:GDP202 4.7 23.4 1.0 CB C:PRO37 4.7 52.6 1.0 CB C:LYS19 4.7 24.7 1.0 O C:TYR35 4.7 44.7 1.0 O2A C:GDP202 4.8 24.2 1.0 O C:THR61 4.9 32.5 1.0 CE C:LYS19 4.9 23.3 1.0 N C:PRO37 4.9 53.8 1.0 NZ C:LYS19 5.0 22.8 1.0 CE2 C:TYR35 5.0 55.2 1.0

Magnesium binding site 4 out of 4 in the Crystal Structure of Rheb in Complex with Compound NR1


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 NR1 within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg201 b:34.0 occ:1.00 O D:HOH303 1.9 13.9 1.0 O D:HOH302 1.9 15.6 1.0 O3B D:GDP202 2.1 23.6 1.0 OG D:SER20 2.3 26.0 1.0 O D:HOH304 2.3 25.1 1.0 O2B D:GDP202 3.0 23.1 1.0 PB D:GDP202 3.0 25.6 1.0 CB D:SER20 3.5 26.8 1.0 O2A D:GDP202 3.9 18.4 1.0 O1B D:GDP202 4.0 23.9 1.0 NZ D:LYS19 4.2 27.6 1.0 O3A D:GDP202 4.2 21.6 1.0 CA D:PRO37 4.2 51.9 1.0 N D:SER20 4.2 26.6 1.0 PA D:GDP202 4.3 20.6 1.0 O D:ASP36 4.3 48.3 1.0 O1A D:GDP202 4.3 21.6 1.0 OD1 D:ASP60 4.5 29.4 1.0 CA D:SER20 4.5 27.2 1.0 O D:ALA62 4.6 58.1 1.0 CB D:PRO37 4.6 54.0 1.0 O D:TYR35 4.7 52.1 1.0 OD2 D:ASP60 4.7 31.3 1.0 O D:THR61 4.7 36.1 1.0 C D:ASP36 4.9 53.6 1.0 N D:PRO37 4.9 52.5 1.0 CB D:LYS19 5.0 25.2 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