Fluorine in PDB 1ow3: Crystal Structure of Rhoa.Gdp.MGF3-in Complex with Rhogap

The structure of Crystal Structure of Rhoa.Gdp.MGF3-in Complex with Rhogap, PDB code: 1ow3 was solved by D.L.Graham, P.N.Lowe, G.W.Grime, M.Marsh, K.Rittinger, S.J.Smerdon, S.J.Gamblin, J.F.Eccleston, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.490, 71.400, 91.150, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 21.9

The structure of Crystal Structure of Rhoa.Gdp.MGF3-in Complex with Rhogap 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 Rhogap (pdb code 1ow3). 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 Rhogap, PDB code: 1ow3:
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 Rhogap


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 Rhogap within 5.0Å range: probe atom residue distance (Å) B Occ B:F682 b:12.6 occ:1.00 F1 B:MGF682 0.0 12.6 1.0 MG B:MGF682 1.9 13.3 1.0 NZ B:LYS18 2.6 13.0 1.0 N B:GLY62 2.7 13.5 1.0 O B:HOH683 2.9 13.7 1.0 O3B B:GDP680 3.0 13.5 1.0 F3 B:MGF682 3.1 14.7 1.0 CE B:LYS18 3.3 12.2 1.0 CA B:GLY62 3.3 13.6 1.0 F2 B:MGF682 3.4 14.8 1.0 CA B:GLY14 3.5 13.0 1.0 C B:ALA61 3.7 14.0 1.0 N B:ALA15 3.9 12.9 1.0 CA B:ALA61 3.9 14.1 1.0 O1B B:GDP680 3.9 13.4 1.0 OE1 B:GLN63 4.0 12.3 1.0 PB B:GDP680 4.0 12.6 1.0 O B:ASP13 4.0 13.0 1.0 NE2 B:GLN63 4.1 12.1 1.0 O B:THR60 4.1 13.7 1.0 N B:GLY14 4.2 12.3 1.0 C B:GLY14 4.2 13.1 1.0 O B:HOH685 4.3 16.2 1.0 CD B:GLN63 4.3 13.1 1.0 C B:GLY62 4.4 13.5 1.0 O B:GLY12 4.4 12.3 1.0 C B:ASP13 4.4 12.6 1.0 N B:GLN63 4.5 12.9 1.0 O2B B:GDP680 4.5 12.7 1.0 MG B:MG681 4.6 14.5 1.0 CD B:LYS18 4.8 12.3 1.0 O B:ALA61 4.8 14.8 1.0 C B:THR60 4.9 14.4 1.0 N B:ALA61 4.9 14.1 1.0 CB B:ALA61 4.9 13.7 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Rhoa.Gdp.MGF3-in Complex with Rhogap


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 Rhogap within 5.0Å range: probe atom residue distance (Å) B Occ B:F682 b:14.8 occ:1.00 F2 B:MGF682 0.0 14.8 1.0 MG B:MGF682 1.8 13.3 1.0 MG B:MG681 1.9 14.5 1.0 N B:THR37 2.7 16.7 1.0 O B:HOH683 2.7 13.7 1.0 O3B B:GDP680 2.8 13.5 1.0 OG1 B:THR37 2.8 14.7 1.0 O B:HOH685 2.9 16.2 1.0 O B:HOH684 3.0 15.3 1.0 O2B B:GDP680 3.0 12.7 1.0 CB B:THR37 3.0 16.2 1.0 F1 B:MGF682 3.4 12.6 1.0 F3 B:MGF682 3.4 14.7 1.0 CA B:THR37 3.4 16.1 1.0 PB B:GDP680 3.5 12.6 1.0 C B:PRO36 3.7 17.7 1.0 CA B:PRO36 3.7 18.5 1.0 NH2 A:ARG85 3.8 15.1 1.0 OG1 B:THR19 4.1 13.7 1.0 O B:THR37 4.1 16.9 1.0 C B:THR37 4.2 16.9 1.0 O B:THR60 4.3 13.7 1.0 O B:VAL35 4.5 21.4 1.0 O1B B:GDP680 4.5 13.4 1.0 CG2 B:THR37 4.5 15.2 1.0 CB B:PRO36 4.6 18.7 1.0 O3A B:GDP680 4.6 12.6 1.0 O2A B:GDP680 4.8 15.8 1.0 CZ A:ARG85 4.8 15.4 1.0 O B:PRO36 4.8 17.5 1.0 NZ B:LYS18 4.9 13.0 1.0 CA B:ALA61 4.9 14.1 1.0 N B:PRO36 4.9 19.7 1.0 NE A:ARG85 5.0 12.8 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Rhoa.Gdp.MGF3-in Complex with Rhogap


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 Rhogap within 5.0Å range: probe atom residue distance (Å) B Occ B:F682 b:14.7 occ:1.00 F3 B:MGF682 0.0 14.7 1.0 MG B:MGF682 1.9 13.3 1.0 NE A:ARG85 2.6 12.8 1.0 NE2 B:GLN63 2.7 12.1 1.0 O3B B:GDP680 2.8 13.5 1.0 O B:HOH683 2.8 13.7 1.0 F1 B:MGF682 3.1 12.6 1.0 NH2 A:ARG85 3.2 15.1 1.0 CZ A:ARG85 3.3 15.4 1.0 N B:ALA15 3.4 12.9 1.0 F2 B:MGF682 3.4 14.8 1.0 CG A:ARG85 3.5 13.0 1.0 CB B:PRO36 3.6 18.7 1.0 CD A:ARG85 3.6 12.8 1.0 CD B:GLN63 3.7 13.1 1.0 CA B:PRO36 3.8 18.5 1.0 CA B:GLY14 3.9 13.0 1.0 OE1 B:GLN63 3.9 12.3 1.0 C B:GLY14 4.1 13.1 1.0 CA B:ALA15 4.2 13.5 1.0 PB B:GDP680 4.3 12.6 1.0 N B:THR37 4.6 16.7 1.0 CB B:ALA15 4.6 13.7 1.0 NH1 A:ARG85 4.6 15.3 1.0 O A:ARG85 4.6 13.0 1.0 C B:PRO36 4.7 17.7 1.0 N B:PRO36 4.8 19.7 1.0 CG B:PRO36 4.9 19.5 1.0 CB A:ARG85 4.9 12.9 1.0 O3A B:GDP680 5.0 12.6 1.0

D.L.Graham, P.N.Lowe, G.W.Grime, M.Marsh, K.Rittinger, S.J.Smerdon, S.J.Gamblin, J.F.Eccleston. Mgf(3)(-) As A Transition State Analog of Phosphoryl Transfer Chem.Biol. V. 9 375 2002.
ISSN: ISSN 1074-5521
PubMed: 11927263
DOI: 10.1016/S1074-5521(02)00112-6