Fluorine 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:

Magnesium

(Mg)

2 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Rhoa.Gdp.MGF3 in Complex with Gap Domain of ARHGAP20, PDB code: 3msx:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 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 Fluorine with other atoms in the F 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:F402 b:22.8 occ:1.00 F1 A:MGF402 0.0 22.8 1.0 MG A:MGF402 1.8 19.8 1.0 NZ A:LYS18 2.6 21.5 1.0 N A:GLY62 2.7 22.9 1.0 O A:HOH237 2.9 21.7 1.0 O2B A:GDP181 2.9 19.2 1.0 F3 A:MGF402 3.0 24.2 1.0 F2 A:MGF402 3.1 21.1 1.0 CE A:LYS18 3.4 18.6 1.0 CA A:GLY14 3.4 23.0 1.0 CA A:GLY62 3.4 23.4 1.0 C A:ALA61 3.7 24.1 1.0 PB A:GDP181 3.8 22.0 1.0 N A:ALA15 3.9 22.9 1.0 O3B A:GDP181 3.9 22.0 1.0 CA A:ALA61 3.9 23.5 1.0 O A:THR60 3.9 25.8 1.0 O A:ASP13 4.1 21.6 1.0 OE1 A:GLN63 4.1 22.4 1.0 N A:GLY14 4.1 21.2 1.0 O A:HOH235 4.1 24.0 1.0 NE2 A:GLN63 4.2 21.6 1.0 C A:GLY14 4.2 22.4 1.0 O1B A:GDP181 4.4 20.5 1.0 C A:ASP13 4.4 23.5 1.0 C A:GLY62 4.4 23.9 1.0 MG A:MG401 4.4 22.4 1.0 CD A:GLN63 4.5 25.5 1.0 O A:GLY12 4.5 20.7 1.0 N A:GLN63 4.6 22.0 1.0 CD A:LYS18 4.8 20.8 1.0 C A:THR60 4.8 25.4 1.0 N A:ALA61 4.8 24.1 1.0 O A:ALA61 4.9 23.8 1.0 CB A:ALA61 5.0 23.1 1.0

Fluorine binding site 2 out of 3 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 Fluorine with other atoms in the F 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:F402 b:21.1 occ:1.00 F2 A:MGF402 0.0 21.1 1.0 MG A:MGF402 1.8 19.8 1.0 MG A:MG401 1.9 22.4 1.0 O A:HOH237 2.6 21.7 1.0 O2B A:GDP181 2.7 19.2 1.0 N A:THR37 2.8 26.1 1.0 OG1 A:THR37 2.9 22.2 1.0 O A:HOH235 2.9 24.0 1.0 O1B A:GDP181 3.0 20.5 1.0 F1 A:MGF402 3.1 22.8 1.0 O A:HOH236 3.1 21.9 1.0 CB A:THR37 3.1 24.4 1.0 F3 A:MGF402 3.2 24.2 1.0 PB A:GDP181 3.4 22.0 1.0 CA A:THR37 3.6 25.6 1.0 C A:PRO36 3.8 28.0 1.0 CA A:PRO36 3.8 28.1 1.0 NH2 B:ARG399 3.9 24.3 1.0 O A:THR37 4.0 26.3 1.0 OG1 A:THR19 4.0 19.9 1.0 C A:THR37 4.3 26.6 1.0 O A:THR60 4.3 25.8 1.0 O3B A:GDP181 4.4 22.0 1.0 CB A:PRO36 4.5 28.1 1.0 CG2 A:THR37 4.6 26.7 1.0 O3A A:GDP181 4.6 21.6 1.0 O A:VAL35 4.7 30.1 1.0 NZ A:LYS18 4.7 21.5 1.0 O1A A:GDP181 4.8 24.0 1.0 CZ B:ARG399 4.8 27.9 1.0 CE A:LYS18 4.9 18.6 1.0 CA A:ALA61 4.9 23.5 1.0

Fluorine binding site 3 out of 3 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 Fluorine with other atoms in the F binding site number 3 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:F402 b:24.2 occ:1.00 F3 A:MGF402 0.0 24.2 1.0 MG A:MGF402 1.8 19.8 1.0 O2B A:GDP181 2.7 19.2 1.0 O A:HOH237 2.8 21.7 1.0 NE B:ARG399 2.8 22.7 1.0 NE2 A:GLN63 2.8 21.6 1.0 F1 A:MGF402 3.0 22.8 1.0 F2 A:MGF402 3.2 21.1 1.0 NH2 B:ARG399 3.3 24.3 1.0 N A:ALA15 3.3 22.9 1.0 CZ B:ARG399 3.5 27.9 1.0 CG B:ARG399 3.5 28.0 1.0 CB A:PRO36 3.6 28.1 1.0 CA A:GLY14 3.7 23.0 1.0 CD A:GLN63 3.8 25.5 1.0 CD B:ARG399 3.8 28.8 1.0 OE1 A:GLN63 3.8 22.4 1.0 C A:GLY14 3.9 22.4 1.0 CA A:PRO36 4.0 28.1 1.0 CA A:ALA15 4.2 23.8 1.0 PB A:GDP181 4.2 22.0 1.0 N A:THR37 4.6 26.1 1.0 CB A:ALA15 4.6 24.8 1.0 O B:ARG399 4.7 28.1 1.0 NH1 B:ARG399 4.8 24.8 1.0 C A:PRO36 4.9 28.0 1.0 MG A:MG401 4.9 22.4 1.0 CB B:ARG399 4.9 25.9 1.0 O1B A:GDP181 5.0 20.5 1.0 O3A A:GDP181 5.0 21.6 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.