Fluorine in PDB 3rs2: H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set

The structure of H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set, PDB code: 3rs2 was solved by C.Mattos, G.Buhrman, B.Kearney, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.14 / 1.84
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	88.323, 88.323, 133.910, 90.00, 90.00, 120.00
R / Rfree (%)	17.6 / 20.4

The structure of H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Calcium	(Ca)	2 atoms

The binding sites of Fluorine atom in the H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set (pdb code 3rs2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set, PDB code: 3rs2:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:53.4 occ:1.00 F1 A:ETF201 0.0 53.4 1.0 C1 A:ETF201 1.3 47.0 1.0 F3 A:ETF201 2.1 68.3 1.0 F2 A:ETF201 2.2 59.0 1.0 C2 A:ETF201 2.3 47.6 1.0 CB A:GLN95 2.9 31.6 1.0 CE1 A:TYR96 3.3 23.3 1.0 O A:HOH536 3.3 55.5 1.0 CD1 A:TYR96 3.5 26.8 1.0 CZ A:TYR96 3.5 28.1 1.0 O A:ETF201 3.6 51.3 1.0 N A:TYR96 3.8 24.2 1.0 C A:GLN95 3.8 29.7 1.0 CG A:TYR96 3.9 22.4 1.0 CG A:GLN95 3.9 41.6 1.0 CE2 A:TYR96 3.9 29.1 1.0 O A:ASP92 3.9 21.7 1.0 CA A:GLN95 3.9 31.5 1.0 CD2 A:TYR96 4.1 25.5 1.0 OH A:TYR96 4.1 32.8 1.0 O A:GLN95 4.2 24.3 1.0 CA A:TYR96 4.4 23.1 1.0 O A:HOH365 4.7 35.7 1.0 CB A:ASP92 4.7 24.6 1.0 N A:GLN95 4.8 31.6 1.0 CB A:TYR96 4.8 24.4 1.0 O A:HOH345 4.9 44.7 1.0 C A:ASP92 4.9 20.2 1.0

Fluorine binding site 2 out of 6 in the H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:59.0 occ:1.00 F2 A:ETF201 0.0 59.0 1.0 C1 A:ETF201 1.3 47.0 1.0 F1 A:ETF201 2.2 53.4 1.0 F3 A:ETF201 2.2 68.3 1.0 C2 A:ETF201 2.3 47.6 1.0 O A:ETF201 2.8 51.3 1.0 O A:HOH345 2.9 44.7 1.0 CZ A:TYR96 3.6 28.1 1.0 OH A:TYR96 3.6 32.8 1.0 CE2 A:TYR96 3.8 29.1 1.0 O A:HOH536 3.8 55.5 1.0 NH1 A:ARG68 3.9 44.5 1.0 CE1 A:TYR96 4.1 23.3 1.0 O A:HOH365 4.3 35.7 1.0 CD2 A:TYR96 4.4 25.5 1.0 NH2 A:ARG68 4.6 40.0 1.0 CZ A:ARG68 4.7 43.0 1.0 CD1 A:TYR96 4.7 26.8 1.0 CB A:GLN95 4.9 31.6 1.0 CG A:TYR96 4.9 22.4 1.0

Fluorine binding site 3 out of 6 in the H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:68.3 occ:1.00 F3 A:ETF201 0.0 68.3 1.0 C1 A:ETF201 1.3 47.0 1.0 F1 A:ETF201 2.1 53.4 1.0 F2 A:ETF201 2.2 59.0 1.0 C2 A:ETF201 2.3 47.6 1.0 O A:HOH536 2.9 55.5 1.0 O A:ETF201 2.9 51.3 1.0 CB A:GLN95 3.5 31.6 1.0 CG A:GLN95 4.1 41.6 1.0 CA A:GLN95 4.8 31.5 1.0 C A:GLN95 4.9 29.7 1.0 O A:HOH345 4.9 44.7 1.0

Fluorine binding site 4 out of 6 in the H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:51.6 occ:1.00 F1 A:ETF202 0.0 51.6 1.0 C1 A:ETF202 1.3 35.7 1.0 F3 A:ETF202 2.1 60.1 1.0 F2 A:ETF202 2.2 53.1 1.0 C2 A:ETF202 2.3 38.0 1.0 OH A:TYR137 2.3 29.5 1.0 O A:HOH532 2.6 47.6 1.0 CD2 A:HIS94 2.8 47.6 1.0 O A:ETF202 3.2 39.1 1.0 CG A:HIS94 3.2 47.2 1.0 CZ A:TYR137 3.3 29.1 1.0 CE1 A:TYR137 3.4 30.2 1.0 CB A:HIS94 3.6 35.8 1.0 NE2 A:HIS94 3.6 50.4 1.0 O A:HOH371 3.9 40.2 1.0 CA A:HIS94 4.0 27.8 1.0 ND1 A:HIS94 4.1 48.5 1.0 CD1 A:LEU133 4.2 25.6 1.0 CE1 A:HIS94 4.3 46.8 1.0 CE2 A:TYR137 4.6 28.2 1.0 CD1 A:TYR137 4.7 26.7 1.0 O A:HOH336 4.8 26.2 1.0 N A:HIS94 4.8 22.0 1.0

Fluorine binding site 5 out of 6 in the H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:53.1 occ:1.00 F2 A:ETF202 0.0 53.1 1.0 C1 A:ETF202 1.3 35.7 1.0 F3 A:ETF202 2.2 60.1 1.0 F1 A:ETF202 2.2 51.6 1.0 C2 A:ETF202 2.3 38.0 1.0 O A:HOH532 3.5 47.6 1.0 O A:ETF202 3.6 39.1 1.0 CE1 A:TYR137 3.6 30.2 1.0 OH A:TYR137 3.7 29.5 1.0 CD1 A:LEU133 3.8 25.6 1.0 CZ A:TYR137 4.0 29.1 1.0 OG A:SER136 4.0 29.4 1.0 CD1 A:TYR137 4.7 26.7 1.0 CD2 A:HIS94 4.8 47.6 1.0 CB A:SER136 5.0 25.4 1.0

Fluorine binding site 6 out of 6 in the H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of H-Ras Soaked in 50% 2,2,2-Trifluoroethanol: One of 10 in Mscs Set within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:60.1 occ:1.00 F3 A:ETF202 0.0 60.1 1.0 C1 A:ETF202 1.3 35.7 1.0 F1 A:ETF202 2.1 51.6 1.0 F2 A:ETF202 2.2 53.1 1.0 C2 A:ETF202 2.3 38.0 1.0 O A:HOH532 2.7 47.6 1.0 O A:ETF202 2.8 39.1 1.0 CD2 A:HIS94 3.5 47.6 1.0 NE2 A:HIS94 3.6 50.4 1.0 CG A:HIS94 3.8 47.2 1.0 CE1 A:HIS94 3.9 46.8 1.0 ND1 A:HIS94 4.0 48.5 1.0 OH A:TYR137 4.4 29.5 1.0 CB A:HIS94 4.5 35.8 1.0

G.Buhrman, C.O Connor, B.Zerbe, B.M.Kearney, R.Napoleon, E.A.Kovrigina, S.Vajda, D.Kozakov, E.L.Kovrigin, C.Mattos. Analysis of Binding Site Hot Spots on the Surface of Ras Gtpase. J.Mol.Biol. V. 413 773 2011.
ISSN: ISSN 0022-2836
PubMed: 21945529
DOI: 10.1016/J.JMB.2011.09.011