Fluorine in PDB 1tx4: Rho/Rhogap/Gdp(Dot)ALF4 Complex

The structure of Rho/Rhogap/Gdp(Dot)ALF4 Complex, PDB code: 1tx4 was solved by K.Rittinger, P.A.Walker, S.J.Smerdon, S.J.Gamblin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	6.00 / 1.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.500, 72.000, 91.300, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 21.5

The structure of Rho/Rhogap/Gdp(Dot)ALF4 Complex also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Aluminium	(Al)	1 atom

The binding sites of Fluorine atom in the Rho/Rhogap/Gdp(Dot)ALF4 Complex (pdb code 1tx4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Rho/Rhogap/Gdp(Dot)ALF4 Complex, PDB code: 1tx4:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Rho/Rhogap/Gdp(Dot)ALF4 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Rho/Rhogap/Gdp(Dot)ALF4 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F682 b:16.9 occ:1.00 F1 B:ALF682 0.0 16.9 1.0 AL B:ALF682 1.8 16.1 1.0 F4 B:ALF682 2.4 19.2 1.0 F3 B:ALF682 2.6 19.2 1.0 O B:HOH684 2.6 13.4 1.0 O3B B:GDP680 2.7 14.6 1.0 N B:GLY62 3.0 12.8 1.0 NE2 B:GLN63 3.0 13.6 1.0 CA B:GLY14 3.1 14.5 1.0 N B:ALA15 3.1 15.7 1.0 CA B:GLY62 3.3 15.5 1.0 NZ B:LYS18 3.3 15.8 1.0 OE1 B:GLN63 3.5 15.7 1.0 CD B:GLN63 3.5 12.9 1.0 F2 B:ALF682 3.5 20.2 1.0 C B:GLY14 3.7 14.5 1.0 O B:ASP13 4.0 14.2 1.0 C B:GLY62 4.0 12.7 1.0 N B:GLY14 4.0 13.8 1.0 PB B:GDP680 4.0 16.6 1.0 N B:GLN63 4.1 13.2 1.0 C B:ALA61 4.1 13.1 1.0 O1B B:GDP680 4.2 18.1 1.0 C B:ASP13 4.3 15.4 1.0 CA B:ALA15 4.3 15.7 1.0 CE B:LYS18 4.5 16.6 1.0 CA B:ALA61 4.6 13.8 1.0 CG B:GLN63 4.7 16.7 1.0 O B:GLY12 4.9 14.1 1.0 O2B B:GDP680 4.9 15.9 1.0 O B:GLY14 4.9 17.0 1.0 NE A:ARG85 4.9 16.7 1.0 O A:ARG85 5.0 16.1 1.0 O B:HOH685 5.0 15.9 1.0

Fluorine binding site 2 out of 4 in the Rho/Rhogap/Gdp(Dot)ALF4 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Rho/Rhogap/Gdp(Dot)ALF4 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F682 b:20.2 occ:1.00 F2 B:ALF682 0.0 20.2 1.0 AL B:ALF682 1.8 16.1 1.0 MG B:MG681 2.3 19.1 1.0 O B:HOH684 2.3 13.4 1.0 F3 B:ALF682 2.5 19.2 1.0 F4 B:ALF682 2.6 19.2 1.0 N B:THR37 2.6 15.8 1.0 O3B B:GDP680 2.7 14.6 1.0 O B:HOH683 3.0 15.4 1.0 OG1 B:THR37 3.1 17.6 1.0 O B:HOH685 3.2 15.9 1.0 CB B:THR37 3.3 14.2 1.0 O2B B:GDP680 3.4 15.9 1.0 CA B:THR37 3.5 14.8 1.0 F1 B:ALF682 3.5 16.9 1.0 CA B:PRO36 3.5 18.2 1.0 C B:PRO36 3.6 18.5 1.0 PB B:GDP680 3.6 16.6 1.0 NH2 A:ARG85 3.6 14.3 1.0 O B:THR37 3.9 15.6 1.0 C B:THR37 4.2 15.7 1.0 CB B:PRO36 4.3 19.0 1.0 O B:VAL35 4.3 23.0 1.0 CZ A:ARG85 4.5 19.3 1.0 OG1 B:THR19 4.5 14.8 1.0 O3A B:GDP680 4.6 16.9 1.0 NE A:ARG85 4.6 16.7 1.0 CG2 B:THR37 4.7 21.3 1.0 N B:PRO36 4.7 22.5 1.0 O2A B:GDP680 4.7 16.5 1.0 O B:PRO36 4.7 18.8 1.0 O1B B:GDP680 4.7 18.1 1.0 OE1 B:GLN63 4.9 15.7 1.0 C B:VAL35 4.9 21.9 1.0 CA B:ALA61 5.0 13.8 1.0 NE2 B:GLN63 5.0 13.6 1.0

Fluorine binding site 3 out of 4 in the Rho/Rhogap/Gdp(Dot)ALF4 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Rho/Rhogap/Gdp(Dot)ALF4 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F682 b:19.2 occ:1.00 F3 B:ALF682 0.0 19.2 1.0 AL B:ALF682 1.8 16.1 1.0 F2 B:ALF682 2.5 20.2 1.0 O B:HOH684 2.5 13.4 1.0 O3B B:GDP680 2.6 14.6 1.0 F1 B:ALF682 2.6 16.9 1.0 NE A:ARG85 2.7 16.7 1.0 NE2 B:GLN63 2.9 13.6 1.0 NH2 A:ARG85 3.0 14.3 1.0 CZ A:ARG85 3.3 19.3 1.0 CA B:PRO36 3.4 18.2 1.0 CB B:PRO36 3.4 19.0 1.0 F4 B:ALF682 3.6 19.2 1.0 CG A:ARG85 3.8 16.1 1.0 CD B:GLN63 3.8 12.9 1.0 OE1 B:GLN63 3.9 15.7 1.0 N B:ALA15 3.9 15.7 1.0 CD A:ARG85 3.9 17.9 1.0 N B:THR37 4.0 15.8 1.0 PB B:GDP680 4.2 16.6 1.0 C B:PRO36 4.2 18.5 1.0 CA B:ALA15 4.4 15.7 1.0 N B:PRO36 4.4 22.5 1.0 MG B:MG681 4.5 19.1 1.0 O B:HOH683 4.6 15.4 1.0 NH1 A:ARG85 4.6 17.4 1.0 CG B:PRO36 4.7 22.8 1.0 O2B B:GDP680 4.7 15.9 1.0 O3A B:GDP680 4.8 16.9 1.0 CA B:GLY14 4.8 14.5 1.0 CB B:ALA15 4.8 15.4 1.0 C B:GLY14 4.8 14.5 1.0 O B:VAL35 4.9 23.0 1.0 O B:THR37 4.9 15.6 1.0

Fluorine binding site 4 out of 4 in the Rho/Rhogap/Gdp(Dot)ALF4 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Rho/Rhogap/Gdp(Dot)ALF4 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:F682 b:19.2 occ:1.00 F4 B:ALF682 0.0 19.2 1.0 AL B:ALF682 1.8 16.1 1.0 F1 B:ALF682 2.4 16.9 1.0 F2 B:ALF682 2.6 20.2 1.0 O B:HOH684 2.6 13.4 1.0 O B:HOH685 2.6 15.9 1.0 NZ B:LYS18 2.7 15.8 1.0 O3B B:GDP680 2.7 14.6 1.0 N B:GLY62 3.1 12.8 1.0 CE B:LYS18 3.2 16.6 1.0 O B:THR60 3.3 18.0 1.0 MG B:MG681 3.3 19.1 1.0 PB B:GDP680 3.4 16.6 1.0 O2B B:GDP680 3.5 15.9 1.0 F3 B:ALF682 3.6 19.2 1.0 O1B B:GDP680 3.7 18.1 1.0 CA B:ALA61 3.7 13.8 1.0 C B:ALA61 3.8 13.1 1.0 CA B:GLY62 4.0 15.5 1.0 C B:THR60 4.2 17.0 1.0 N B:ALA61 4.5 15.4 1.0 CB B:THR37 4.5 14.2 1.0 CD B:LYS18 4.6 16.1 1.0 OG1 B:THR37 4.7 17.6 1.0 O B:THR37 4.7 15.6 1.0 OE1 B:GLN63 4.7 15.7 1.0 CB B:ALA61 4.8 16.2 1.0 CB B:LYS18 4.8 11.9 1.0 N B:THR37 4.8 15.8 1.0 N B:ALA15 4.8 15.7 1.0 O3A B:GDP680 4.9 16.9 1.0 O B:HOH683 4.9 15.4 1.0 O B:ALA61 4.9 15.2 1.0 CG B:LYS18 5.0 12.4 1.0

K.Rittinger, P.A.Walker, J.F.Eccleston, S.J.Smerdon, S.J.Gamblin. Structure at 1.65 A of Rhoa and Its Gtpase-Activating Protein in Complex with A Transition-State Analogue. Nature V. 389 758 1997.
ISSN: ISSN 0028-0836
PubMed: 9338791
DOI: 10.1038/39651