Fluorine in PDB 1wq1: Ras-Rasgap Complex

The structure of Ras-Rasgap Complex, PDB code: 1wq1 was solved by K.Scheffzek, M.R.Ahmadian, W.Kabsch, L.Wiesmueller, A.Lautwein, F.Schmitz, A.Wittinghofer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	71.900, 41.100, 89.000, 90.00, 108.40, 90.00
R / Rfree (%)	23.3 / 31.9

The structure of Ras-Rasgap Complex also contains other interesting chemical elements:

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

The binding sites of Fluorine atom in the Ras-Rasgap Complex (pdb code 1wq1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Ras-Rasgap Complex, PDB code: 1wq1:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Ras-Rasgap Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ras-Rasgap Complex within 5.0Å range: probe atom residue distance (Å) B Occ R:F169 b:44.0 occ:1.00 F1 R:AF3169 0.0 44.0 1.0 AL R:AF3169 1.7 41.5 1.0 O R:HOH230 2.8 16.7 1.0 O3B R:GDP167 2.8 19.7 1.0 NZ R:LYS16 2.8 5.4 1.0 N R:GLY60 2.9 16.5 1.0 F3 R:AF3169 2.9 33.3 1.0 F2 R:AF3169 2.9 33.3 1.0 CA R:GLY12 3.2 12.8 1.0 CA R:GLY60 3.5 17.9 1.0 CE R:LYS16 3.7 5.8 1.0 C R:ALA59 3.9 14.8 1.0 O R:ALA11 3.9 20.3 1.0 PB R:GDP167 3.9 20.3 1.0 N R:GLY12 3.9 17.1 1.0 CA R:ALA59 4.0 14.4 1.0 N R:GLY13 4.1 15.5 1.0 OE1 R:GLN61 4.1 12.4 1.0 O1B R:GDP167 4.1 24.6 1.0 O R:THR58 4.2 11.5 1.0 C R:GLY12 4.2 12.9 1.0 C R:ALA11 4.2 16.2 1.0 O2B R:GDP167 4.2 11.0 1.0 NE2 R:GLN61 4.4 11.4 1.0 O R:HOH201 4.4 8.8 1.0 C R:GLY60 4.5 20.9 1.0 N R:GLN61 4.5 16.5 1.0 CD R:GLN61 4.5 12.1 1.0 O R:GLY10 4.8 25.0 1.0 MG R:MG168 4.9 13.3 1.0 NH1 G:ARG789 4.9 11.8 1.0 CB R:ALA59 4.9 10.2 1.0 C R:THR58 5.0 12.5 1.0 N R:ALA59 5.0 14.9 1.0

Fluorine binding site 2 out of 3 in the Ras-Rasgap Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Ras-Rasgap Complex within 5.0Å range: probe atom residue distance (Å) B Occ R:F169 b:33.3 occ:1.00 F2 R:AF3169 0.0 33.3 1.0 AL R:AF3169 1.7 41.5 1.0 MG R:MG168 2.3 13.3 1.0 O3B R:GDP167 2.6 19.7 1.0 O2B R:GDP167 2.6 11.0 1.0 O R:HOH230 2.7 16.7 1.0 F1 R:AF3169 2.9 44.0 1.0 F3 R:AF3169 2.9 33.3 1.0 N R:THR35 3.0 15.5 1.0 OG1 R:THR35 3.0 2.6 1.0 O R:HOH201 3.1 8.8 1.0 PB R:GDP167 3.2 20.3 1.0 CB R:THR35 3.4 6.8 1.0 NH1 G:ARG789 3.6 11.8 1.0 CA R:THR35 3.8 9.1 1.0 CA R:PRO34 3.8 16.2 1.0 C R:PRO34 3.9 17.5 1.0 O1B R:GDP167 4.2 24.6 1.0 OG R:SER17 4.2 13.0 1.0 O3A R:GDP167 4.2 17.0 1.0 O R:THR58 4.4 11.5 1.0 NZ R:LYS16 4.6 5.4 1.0 O R:ASP33 4.6 22.7 1.0 CB R:PRO34 4.6 19.9 1.0 O2A R:GDP167 4.6 24.0 1.0 O R:THR35 4.7 6.5 1.0 C R:THR35 4.7 8.2 1.0 CZ G:ARG789 4.8 15.2 1.0 CG2 R:THR35 4.8 2.0 1.0 N R:PRO34 4.9 16.1 1.0 CE R:LYS16 5.0 5.8 1.0 N R:GLY13 5.0 15.5 1.0

Fluorine binding site 3 out of 3 in the Ras-Rasgap Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Ras-Rasgap Complex within 5.0Å range: probe atom residue distance (Å) B Occ R:F169 b:33.3 occ:1.00 F3 R:AF3169 0.0 33.3 1.0 AL R:AF3169 1.7 41.5 1.0 NH1 G:ARG789 2.6 11.8 1.0 O R:HOH230 2.8 16.7 1.0 F1 R:AF3169 2.9 44.0 1.0 F2 R:AF3169 2.9 33.3 1.0 NE2 R:GLN61 2.9 11.4 1.0 O3B R:GDP167 3.1 19.7 1.0 CG G:ARG789 3.2 26.5 1.0 OE1 R:GLN61 3.4 12.4 1.0 CD R:GLN61 3.6 12.1 1.0 CA R:GLY12 3.7 12.8 1.0 CZ G:ARG789 3.8 15.2 1.0 N R:GLY13 3.9 15.5 1.0 CD G:ARG789 3.9 23.4 1.0 CB R:PRO34 3.9 19.9 1.0 CA R:PRO34 4.0 16.2 1.0 C R:GLY12 4.1 12.9 1.0 NE G:ARG789 4.2 17.7 1.0 N R:THR35 4.4 15.5 1.0 CB G:ARG789 4.5 27.9 1.0 CG R:PRO34 4.6 22.0 1.0 PB R:GDP167 4.6 20.3 1.0 O G:ARG789 4.7 34.0 1.0 C R:PRO34 4.8 17.5 1.0 NH2 G:ARG789 4.8 12.0 1.0 CA R:GLY13 4.9 19.6 1.0 O2B R:GDP167 4.9 11.0 1.0

K.Scheffzek, M.R.Ahmadian, W.Kabsch, L.Wiesmuller, A.Lautwein, F.Schmitz, A.Wittinghofer. The Ras-Rasgap Complex: Structural Basis For Gtpase Activation and Its Loss in Oncogenic Ras Mutants. Science V. 277 333 1997.
ISSN: ISSN 0036-8075
PubMed: 9219684
DOI: 10.1126/SCIENCE.277.5324.333