Magnesium in PDB 3msx: Crystal Structure of Rhoa.Gdp.MGF3 in Complex with Gap Domain of ARHGAP20

All present enzymatic activity of Crystal Structure of Rhoa.Gdp.MGF3 in Complex with Gap Domain of ARHGAP20:
3.6.5.2;

The structure of Crystal Structure of Rhoa.Gdp.MGF3 in Complex with Gap Domain of ARHGAP20, PDB code: 3msx was solved by D.Utepbergenov, D.R.Cooper, U.Derewenda, Z.S.Derewenda, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.23 / 1.65
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	69.057, 88.977, 137.725, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 21.9

The structure of Crystal Structure of Rhoa.Gdp.MGF3 in Complex with Gap Domain of ARHGAP20 also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Magnesium atom in the Crystal Structure of Rhoa.Gdp.MGF3 in Complex with Gap Domain of ARHGAP20 (pdb code 3msx). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Rhoa.Gdp.MGF3 in Complex with Gap Domain of ARHGAP20, PDB code: 3msx:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Rhoa.Gdp.MGF3 in Complex with Gap Domain of ARHGAP20


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 Rhoa.Gdp.MGF3 in Complex with Gap Domain of ARHGAP20 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg401 b:22.4 occ:1.00 F2 A:MGF402 1.9 21.1 1.0 O1B A:GDP181 2.1 20.5 1.0 OG1 A:THR19 2.1 19.9 1.0 OG1 A:THR37 2.1 22.2 1.0 O A:HOH235 2.2 24.0 1.0 O A:HOH236 2.2 21.9 1.0 CB A:THR37 3.0 24.4 1.0 CB A:THR19 3.2 22.7 1.0 PB A:GDP181 3.2 22.0 1.0 O2B A:GDP181 3.5 19.2 1.0 MG A:MGF402 3.5 19.8 1.0 N A:THR37 3.7 26.1 1.0 CA A:THR37 4.0 25.6 1.0 N A:THR19 4.0 20.8 1.0 OD2 A:ASP59 4.1 30.1 1.0 O1A A:GDP181 4.2 24.0 1.0 CG2 A:THR37 4.2 26.7 1.0 CA A:THR19 4.2 21.9 1.0 CG2 A:THR19 4.2 24.8 1.0 OD1 A:ASP59 4.3 28.1 1.0 O3A A:GDP181 4.3 21.6 1.0 O3B A:GDP181 4.3 22.0 1.0 O A:HOH261 4.3 32.0 1.0 F1 A:MGF402 4.4 22.8 1.0 O A:HOH237 4.5 21.7 1.0 NH2 B:ARG399 4.5 24.3 1.0 PA A:GDP181 4.6 22.6 1.0 CG A:ASP59 4.6 26.8 1.0 O A:THR60 4.6 25.8 1.0 C A:PRO36 4.7 28.0 1.0 O A:VAL35 4.7 30.1 1.0 O2A A:GDP181 4.8 25.8 1.0 CA A:PRO36 4.9 28.1 1.0 F3 A:MGF402 4.9 24.2 1.0 O A:HOH248 5.0 46.2 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Rhoa.Gdp.MGF3 in Complex with Gap Domain of ARHGAP20


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 Rhoa.Gdp.MGF3 in Complex with Gap Domain of ARHGAP20 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg402 b:19.8 occ:1.00 MG A:MGF402 0.0 19.8 1.0 F3 A:MGF402 1.8 24.2 1.0 F2 A:MGF402 1.8 21.1 1.0 F1 A:MGF402 1.8 22.8 1.0 O2B A:GDP181 2.1 19.2 1.0 O A:HOH237 2.1 21.7 1.0 PB A:GDP181 3.3 22.0 1.0 MG A:MG401 3.5 22.4 1.0 O1B A:GDP181 3.7 20.5 1.0 NH2 B:ARG399 3.8 24.3 1.0 N A:ALA15 3.9 22.9 1.0 NE2 A:GLN63 4.0 21.6 1.0 N A:THR37 4.0 26.1 1.0 NZ A:LYS18 4.0 21.5 1.0 O A:HOH235 4.1 24.0 1.0 O3B A:GDP181 4.1 22.0 1.0 OE1 A:GLN63 4.1 22.4 1.0 CA A:GLY14 4.2 23.0 1.0 N A:GLY62 4.2 22.9 1.0 NE B:ARG399 4.2 22.7 1.0 CA A:PRO36 4.3 28.1 1.0 CB A:PRO36 4.4 28.1 1.0 O A:HOH236 4.5 21.9 1.0 CZ B:ARG399 4.5 27.9 1.0 CD A:GLN63 4.5 25.5 1.0 O A:THR37 4.6 26.3 1.0 O3A A:GDP181 4.6 21.6 1.0 C A:GLY14 4.6 22.4 1.0 CE A:LYS18 4.7 18.6 1.0 OG1 A:THR37 4.7 22.2 1.0 CA A:ALA61 4.7 23.5 1.0 C A:PRO36 4.7 28.0 1.0 CB A:THR37 4.7 24.4 1.0 O A:THR60 4.7 25.8 1.0 CA A:ALA15 4.8 23.8 1.0 CA A:THR37 4.9 25.6 1.0 C A:ALA61 5.0 24.1 1.0

D.Utepbergenov, D.R.Cooper, U.Derewenda, A.V.Somlyo, Z.S.Derewenda. Mechanism of Molecular Specificity of Rhogap Domains Towards Small Gtpases of Rhoa Family. To Be Published.