Fluorine in PDB 6ovu: Coiled-Coil Trimer with Glu:3,4-Difluorophenylalanine:Lys Triad

The structure of Coiled-Coil Trimer with Glu:3,4-Difluorophenylalanine:Lys Triad, PDB code: 6ovu was solved by M.S.Smith, K.L.Stern, W.M.Billings, J.L.Price, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	16.45 / 2.10
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	39.286, 39.286, 98.710, 90.00, 90.00, 120.00
R / Rfree (%)	19.1 / 25.8

The binding sites of Fluorine atom in the Coiled-Coil Trimer with Glu:3,4-Difluorophenylalanine:Lys Triad (pdb code 6ovu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Coiled-Coil Trimer with Glu:3,4-Difluorophenylalanine:Lys Triad, PDB code: 6ovu:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Coiled-Coil Trimer with Glu:3,4-Difluorophenylalanine:Lys Triad


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Coiled-Coil Trimer with Glu:3,4-Difluorophenylalanine:Lys Triad within 5.0Å range: probe atom residue distance (Å) B Occ A:F14 b:46.8 occ:1.00 F2 A:F2F14 0.0 46.8 1.0 CE2 A:F2F14 1.4 33.9 1.0 CZ A:F2F14 2.4 37.7 1.0 CD2 A:F2F14 2.4 33.8 1.0 F1 A:F2F14 2.7 44.3 1.0 CB B:GLU6 3.1 29.6 1.0 C B:GLU6 3.5 27.4 1.0 CE1 A:F2F14 3.7 33.0 1.0 CG A:F2F14 3.7 31.7 1.0 O B:GLU6 3.7 26.3 1.0 N B:LYS7 3.7 28.7 1.0 OE1 B:GLU6 3.9 32.9 1.0 CA B:GLU6 3.9 29.2 1.0 CD1 A:F2F14 4.1 31.4 1.0 CA B:LYS7 4.1 25.3 1.0 CD A:LYS18 4.2 37.2 1.0 CG B:LYS7 4.3 34.0 1.0 CE A:LYS18 4.3 34.6 1.0 CG B:GLU6 4.3 37.7 1.0 CD B:GLU6 4.4 33.8 1.0 O B:GLU3 4.7 30.3 1.0 CB B:LYS7 4.8 27.2 1.0 CB A:F2F14 4.9 25.3 1.0

Fluorine binding site 2 out of 4 in the Coiled-Coil Trimer with Glu:3,4-Difluorophenylalanine:Lys Triad


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Coiled-Coil Trimer with Glu:3,4-Difluorophenylalanine:Lys Triad within 5.0Å range: probe atom residue distance (Å) B Occ A:F14 b:44.3 occ:1.00 F1 A:F2F14 0.0 44.3 1.0 CZ A:F2F14 1.4 37.7 1.0 CE2 A:F2F14 2.4 33.9 1.0 CE1 A:F2F14 2.4 33.0 1.0 F2 A:F2F14 2.7 46.8 1.0 CG B:LYS7 3.1 34.0 1.0 CD1 A:F2F14 3.7 31.4 1.0 CD2 A:F2F14 3.7 33.8 1.0 CG B:GLU3 3.7 39.9 1.0 CD B:LYS7 3.8 33.4 1.0 CE A:LYS18 4.0 34.6 1.0 CD A:LYS18 4.1 37.2 1.0 CG A:F2F14 4.2 31.7 1.0 CD B:GLU3 4.2 45.1 1.0 O B:GLU3 4.2 30.3 1.0 CB B:LYS7 4.4 27.2 1.0 OE2 B:GLU3 4.6 48.4 1.0 CG A:LYS18 4.6 34.7 1.0 N B:LYS7 4.6 28.7 1.0 CA B:LYS7 4.7 25.3 1.0 CE B:LYS7 4.7 43.9 1.0 OE1 B:GLU3 4.7 49.8 1.0 OE1 B:GLU6 4.9 32.9 1.0 CB B:GLU6 4.9 29.6 1.0 O B:HOH109 4.9 34.6 1.0

Fluorine binding site 3 out of 4 in the Coiled-Coil Trimer with Glu:3,4-Difluorophenylalanine:Lys Triad


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Coiled-Coil Trimer with Glu:3,4-Difluorophenylalanine:Lys Triad within 5.0Å range: probe atom residue distance (Å) B Occ B:F14 b:43.0 occ:1.00 F2 B:F2F14 0.0 43.0 1.0 CE2 B:F2F14 1.3 31.3 1.0 CZ B:F2F14 2.4 37.5 1.0 CD2 B:F2F14 2.4 31.6 1.0 F1 B:F2F14 2.7 40.3 1.0 CB A:GLU6 3.3 27.2 1.0 C A:GLU6 3.6 28.4 1.0 CE1 B:F2F14 3.6 34.7 1.0 CG B:F2F14 3.7 31.0 1.0 N A:LYS7 3.7 28.9 1.0 O A:GLU6 3.8 28.6 1.0 OE1 A:GLU6 3.9 30.9 1.0 CE B:LYS18 4.1 34.4 1.0 CA A:GLU6 4.1 30.6 1.0 CD1 B:F2F14 4.1 27.7 1.0 CA A:LYS7 4.2 26.0 1.0 CG A:LYS7 4.3 35.8 1.0 NZ B:LYS18 4.3 35.9 1.0 CG A:GLU6 4.4 34.6 1.0 CD A:GLU6 4.5 34.2 1.0 CG A:GLU10 4.5 33.7 1.0 O A:GLU3 4.7 29.1 1.0 CB A:LYS7 4.9 26.1 1.0 CB B:F2F14 4.9 25.9 1.0 O B:F2F14 5.0 20.5 1.0

Fluorine binding site 4 out of 4 in the Coiled-Coil Trimer with Glu:3,4-Difluorophenylalanine:Lys Triad


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Coiled-Coil Trimer with Glu:3,4-Difluorophenylalanine:Lys Triad within 5.0Å range: probe atom residue distance (Å) B Occ B:F14 b:40.3 occ:1.00 F1 B:F2F14 0.0 40.3 1.0 CZ B:F2F14 1.4 37.5 1.0 CE2 B:F2F14 2.4 31.3 1.0 CE1 B:F2F14 2.4 34.7 1.0 F2 B:F2F14 2.7 43.0 1.0 CG A:LYS7 3.2 35.8 1.0 CD1 B:F2F14 3.7 27.7 1.0 CD2 B:F2F14 3.7 31.6 1.0 CG A:GLU3 3.8 33.9 1.0 CD A:GLU3 3.9 41.8 1.0 CE A:LYS7 3.9 40.9 1.0 CD A:LYS7 4.0 27.7 1.0 CE B:LYS18 4.1 34.4 1.0 OE1 A:GLU3 4.1 48.3 1.0 CG B:F2F14 4.2 31.0 1.0 OE2 A:GLU3 4.3 42.8 1.0 NZ B:LYS18 4.4 35.9 1.0 O A:GLU3 4.5 29.1 1.0 CB A:LYS7 4.5 26.1 1.0 N A:LYS7 4.7 28.9 1.0 O A:HOH110 4.7 31.2 1.0 CA A:LYS7 4.7 26.0 1.0

K.L.Stern, M.S.Smith, W.M.Billings, T.J.Loftus, B.M.Conover, D.Della Corte, J.L.Price. Context-Dependent Stabilizing Interactions Among Solvent-Exposed Residues Along the Surface of A Trimeric Helix Bundle. Biochemistry 2020.
ISSN: ISSN 0006-2960
PubMed: 32270676
DOI: 10.1021/ACS.BIOCHEM.0C00045