Fluorine in PDB 3twf: Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3A

The structure of Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3A, PDB code: 3twf was solved by B.C.Buer, J.L.Meagher, J.A.Stuckey, E.N.G.Marsh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.19 / 1.54
Space group	I 41
Cell size a, b, c (Å), α, β, γ (°)	48.349, 48.349, 39.748, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 20.9

The structure of Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3A also contains other interesting chemical elements:

Sodium

(Na)

1 atom

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 36;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3A (pdb code 3twf). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 36 binding sites of Fluorine where determined in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3A, PDB code: 3twf:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 36 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3A


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 the De Novo Designed Fluorinated Peptide ALPHA4F3A within 5.0Å range: probe atom residue distance (Å) B Occ A:F10 b:30.1 occ:1.00 FAC A:6FL10 0.0 30.1 1.0 CD1 A:6FL10 1.3 26.2 1.0 FAE A:6FL10 2.2 27.3 1.0 FAD A:6FL10 2.2 27.5 1.0 CG A:6FL10 2.4 22.8 1.0 FAG A:6FL10 2.5 28.2 1.0 FAF B:6FL24 2.9 39.3 1.0 CD2 A:6FL10 2.9 27.0 1.0 FAE B:6FL24 3.4 35.1 1.0 FAH A:6FL10 3.6 33.7 1.0 CB A:6FL10 3.7 20.8 1.0 CG B:LEU20 3.8 19.7 1.0 CD2 B:LEU20 3.8 20.9 1.0 FAF A:6FL10 4.0 25.1 1.0 O A:LEU6 4.1 19.8 1.0 CD2 B:6FL24 4.2 38.3 1.0 CD1 B:6FL24 4.4 37.2 1.0 CD1 B:LEU20 4.5 21.6 1.0 C A:LEU6 4.5 21.0 1.0 CB A:LEU6 4.6 22.3 1.0 FAD B:6FL24 4.7 40.9 1.0 CG B:6FL24 4.7 34.9 1.0 CB B:6FL24 4.8 31.1 1.0 FAG B:6FL24 4.8 43.2 1.0 FAH B:6FL24 4.9 38.1 1.0 CB B:LEU20 5.0 16.2 1.0 O B:LEU20 5.0 19.2 1.0 CA A:6FL10 5.0 17.0 1.0

Fluorine binding site 2 out of 36 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3A


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 the De Novo Designed Fluorinated Peptide ALPHA4F3A within 5.0Å range: probe atom residue distance (Å) B Occ A:F10 b:27.5 occ:1.00 FAD A:6FL10 0.0 27.5 1.0 CD1 A:6FL10 1.3 26.2 1.0 FAE A:6FL10 2.2 27.3 1.0 FAC A:6FL10 2.2 30.1 1.0 CG A:6FL10 2.3 22.8 1.0 CB A:6FL10 2.7 20.8 1.0 FAE B:6FL24 2.8 35.1 1.0 CG B:ARG21 3.2 24.7 1.0 CA B:ARG21 3.6 18.9 1.0 CD2 A:6FL10 3.7 27.0 1.0 O A:LEU6 3.7 19.8 1.0 CA A:TYR7 3.8 18.5 1.0 CB B:ARG21 3.9 20.6 1.0 FAF B:6FL24 3.9 39.3 1.0 N B:ARG21 4.0 17.6 1.0 FAG A:6FL10 4.0 28.2 1.0 CD1 B:6FL24 4.1 37.2 1.0 C A:LEU6 4.2 21.0 1.0 FAH A:6FL10 4.2 33.7 1.0 CA A:6FL10 4.2 17.0 1.0 O A:TYR7 4.2 19.1 1.0 N A:TYR7 4.2 18.8 1.0 CD B:ARG21 4.5 30.1 1.0 C B:LEU20 4.5 19.7 1.0 C A:TYR7 4.5 21.1 1.0 CB B:6FL24 4.5 31.1 1.0 O B:LEU20 4.6 19.2 1.0 CG B:LEU20 4.6 19.7 1.0 FAF A:6FL10 4.6 25.1 1.0 N A:6FL10 4.6 16.6 1.0 CD1 A:TYR7 4.7 24.3 1.0 CB A:TYR7 4.7 20.1 1.0 CG B:6FL24 4.8 34.9 1.0 FAC B:6FL24 4.8 38.8 1.0 FAD B:6FL24 4.8 40.9 1.0 C B:ARG21 4.8 23.0 1.0 CD2 B:6FL24 4.9 38.3 1.0 CG A:TYR7 4.9 22.6 1.0 O B:ARG21 5.0 23.3 1.0

Fluorine binding site 3 out of 36 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3A


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 the De Novo Designed Fluorinated Peptide ALPHA4F3A within 5.0Å range: probe atom residue distance (Å) B Occ A:F10 b:27.3 occ:1.00 FAE A:6FL10 0.0 27.3 1.0 CD1 A:6FL10 1.3 26.2 1.0 FAD A:6FL10 2.2 27.5 1.0 FAC A:6FL10 2.2 30.1 1.0 CG A:6FL10 2.4 22.8 1.0 FAH A:6FL10 2.8 33.7 1.0 CB A:6FL10 2.9 20.8 1.0 CD2 A:6FL10 2.9 27.0 1.0 CG B:LEU20 3.0 19.7 1.0 CD2 B:LEU20 3.2 20.9 1.0 FAG A:6FL10 3.2 28.2 1.0 FAC B:6FL17 3.3 25.0 1.0 CB B:LEU20 3.6 16.2 1.0 CG B:ARG21 3.7 24.7 1.0 N B:ARG21 3.7 17.6 1.0 C B:LEU20 4.0 19.7 1.0 CA B:ARG21 4.1 18.9 1.0 FAF A:6FL10 4.1 25.1 1.0 O B:6FL17 4.2 16.1 1.0 CA A:6FL10 4.3 17.0 1.0 CD1 B:LEU20 4.3 21.6 1.0 CA B:LEU20 4.4 16.2 1.0 O B:LEU20 4.4 19.2 1.0 CB B:ARG21 4.5 20.6 1.0 FAF B:6FL24 4.5 39.3 1.0 FAE B:6FL24 4.6 35.1 1.0 CD1 B:6FL17 4.6 21.0 1.0 CD B:ARG21 4.8 30.1 1.0 FAD B:6FL17 4.9 19.8 1.0 CA B:6FL17 5.0 15.0 1.0

Fluorine binding site 4 out of 36 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3A within 5.0Å range: probe atom residue distance (Å) B Occ A:F10 b:25.1 occ:1.00 FAF A:6FL10 0.0 25.1 1.0 CD2 A:6FL10 1.3 27.0 1.0 FAH A:6FL10 2.1 33.7 1.0 FAG A:6FL10 2.2 28.2 1.0 CG A:6FL10 2.3 22.8 1.0 CA A:6FL10 2.8 17.0 1.0 CB A:6FL10 2.9 20.8 1.0 N A:6FL10 3.0 16.6 1.0 CD1 A:LEU13 3.1 21.8 0.5 CD1 A:6FL10 3.6 26.2 1.0 C A:GLU9 3.7 18.9 1.0 O A:LEU6 3.9 19.8 1.0 FAC A:6FL10 4.0 30.1 1.0 O A:GLU9 4.0 19.8 1.0 CG A:GLU9 4.0 25.3 1.0 FAE A:6FL10 4.1 27.3 1.0 CB A:GLU9 4.2 19.0 1.0 C A:6FL10 4.2 18.8 1.0 CG A:LEU13 4.3 21.4 0.5 CA A:GLU9 4.6 17.4 1.0 FAC B:6FL17 4.6 25.0 1.0 FAD A:6FL10 4.6 27.5 1.0 CD2 A:LEU13 4.7 20.2 0.5 O A:6FL10 4.7 18.8 1.0 CB A:LEU13 4.9 16.2 0.5 C A:LEU6 5.0 21.0 1.0

Fluorine binding site 5 out of 36 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3A within 5.0Å range: probe atom residue distance (Å) B Occ A:F10 b:28.2 occ:1.00 FAG A:6FL10 0.0 28.2 1.0 CD2 A:6FL10 1.3 27.0 1.0 FAF A:6FL10 2.2 25.1 1.0 FAH A:6FL10 2.2 33.7 1.0 CG A:6FL10 2.3 22.8 1.0 FAC A:6FL10 2.5 30.1 1.0 CD1 A:6FL10 2.8 26.2 1.0 FAE A:6FL10 3.2 27.3 1.0 CB A:6FL10 3.7 20.8 1.0 FAD A:6FL10 4.0 27.5 1.0 CD2 B:LEU20 4.2 20.9 1.0 CA A:6FL10 4.4 17.0 1.0 O A:LEU6 4.4 19.8 1.0 FAC B:6FL17 4.5 25.0 1.0 N A:6FL10 4.7 16.6 1.0 CD2 A:LEU6 4.8 37.8 1.0 CD1 A:LEU13 4.9 21.8 0.5 CG B:LEU20 4.9 19.7 1.0

Fluorine binding site 6 out of 36 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3A within 5.0Å range: probe atom residue distance (Å) B Occ A:F10 b:33.7 occ:1.00 FAH A:6FL10 0.0 33.7 1.0 CD2 A:6FL10 1.3 27.0 1.0 FAF A:6FL10 2.1 25.1 1.0 FAG A:6FL10 2.2 28.2 1.0 CG A:6FL10 2.3 22.8 1.0 FAC B:6FL17 2.5 25.0 1.0 FAE A:6FL10 2.8 27.3 1.0 CB A:6FL10 2.8 20.8 1.0 CD1 A:6FL10 3.0 26.2 1.0 CA A:6FL10 3.3 17.0 1.0 FAE B:6FL17 3.6 25.1 1.0 CD1 B:6FL17 3.6 21.0 1.0 FAC A:6FL10 3.6 30.1 1.0 CD1 A:LEU13 3.9 21.8 0.5 FAF B:6FL17 3.9 24.3 1.0 FAD A:6FL10 4.2 27.5 1.0 CD2 B:LEU20 4.2 20.9 1.0 N A:6FL10 4.3 16.6 1.0 C A:6FL10 4.4 18.8 1.0 CD2 A:LEU13 4.4 20.2 0.5 FAD B:6FL17 4.5 19.8 1.0 O A:6FL10 4.5 18.8 1.0 CG B:6FL17 4.6 14.9 1.0 CD2 B:6FL17 4.8 20.2 1.0 CB B:6FL17 4.9 15.3 1.0 CG B:LEU20 5.0 19.7 1.0

Fluorine binding site 7 out of 36 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3A within 5.0Å range: probe atom residue distance (Å) B Occ A:F17 b:19.5 occ:1.00 FAC A:6FL17 0.0 19.5 1.0 CD1 A:6FL17 1.3 18.2 1.0 FAD A:6FL17 2.1 19.1 1.0 FAE A:6FL17 2.1 18.2 1.0 CG A:6FL17 2.4 15.1 1.0 FAG A:6FL17 2.6 18.6 1.0 FAG B:6FL17 2.9 21.2 1.0 CD2 A:6FL17 3.0 17.9 1.0 FAH A:6FL17 3.7 20.4 1.0 CD1 A:LEU13 3.7 20.1 0.5 CB A:6FL17 3.7 14.3 1.0 FAH B:6FL17 3.7 21.5 1.0 CG A:LEU13 3.8 19.0 0.5 CD2 B:6FL17 3.9 20.2 1.0 FAF A:6FL17 4.1 18.6 1.0 CB B:LEU13 4.2 13.6 1.0 O A:LEU13 4.2 16.0 1.0 CD2 A:LEU13 4.2 20.2 0.5 CD1 B:LEU13 4.5 18.3 1.0 FAF B:6FL17 4.5 24.3 1.0 C A:LEU13 4.8 17.9 1.0 CG B:LEU13 4.9 17.7 1.0 CA A:6FL17 4.9 14.6 1.0

Fluorine binding site 8 out of 36 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3A within 5.0Å range: probe atom residue distance (Å) B Occ A:F17 b:19.1 occ:1.00 FAD A:6FL17 0.0 19.1 1.0 CD1 A:6FL17 1.3 18.2 1.0 FAC A:6FL17 2.1 19.5 1.0 FAE A:6FL17 2.1 18.2 1.0 CG A:6FL17 2.3 15.1 1.0 CB A:6FL17 2.7 14.3 1.0 FAH B:6FL17 2.8 21.5 1.0 FAG B:6FL17 3.4 21.2 1.0 CG B:GLN14 3.5 14.4 1.0 CD2 B:6FL17 3.7 20.2 1.0 CD2 A:6FL17 3.7 17.9 1.0 N B:GLN14 3.7 13.1 1.0 CA B:GLN14 3.9 12.4 1.0 CB B:LEU13 3.9 13.6 1.0 C B:LEU13 4.0 13.9 1.0 FAG A:6FL17 4.0 18.6 1.0 CA A:GLN14 4.0 14.6 1.0 O A:LEU13 4.0 16.0 1.0 CA A:6FL17 4.2 14.6 1.0 FAH A:6FL17 4.2 20.4 1.0 O A:GLN14 4.2 16.4 1.0 O B:LEU13 4.3 13.5 1.0 CB B:GLN14 4.3 13.6 1.0 O B:6FL10 4.4 15.4 1.0 FAF B:6FL17 4.5 24.3 1.0 C A:GLN14 4.6 16.4 1.0 C A:LEU13 4.6 17.9 1.0 N A:6FL17 4.6 14.8 1.0 CA B:LEU13 4.6 13.6 1.0 N A:GLN14 4.6 15.6 1.0 FAF A:6FL17 4.7 18.6 1.0 CD B:GLN14 4.7 14.6 1.0 CG B:6FL17 4.7 14.9 1.0 FAH B:6FL10 4.8 22.9 1.0 CG A:LEU13 4.9 19.0 0.5 CB A:GLN14 4.9 15.1 1.0 CG A:GLN14 4.9 16.0 1.0

Fluorine binding site 9 out of 36 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3A within 5.0Å range: probe atom residue distance (Å) B Occ A:F17 b:18.2 occ:1.00 FAE A:6FL17 0.0 18.2 1.0 CD1 A:6FL17 1.3 18.2 1.0 FAC A:6FL17 2.1 19.5 1.0 FAD A:6FL17 2.1 19.1 1.0 CG A:6FL17 2.4 15.1 1.0 FAH A:6FL17 2.9 20.4 1.0 CD2 A:6FL17 2.9 17.9 1.0 CB A:6FL17 2.9 14.3 1.0 FAG A:6FL17 3.2 18.6 1.0 FAH B:6FL10 3.3 22.9 1.0 CB B:LEU13 3.4 13.6 1.0 FAF B:6FL10 3.6 19.9 1.0 CD1 B:LEU13 3.7 18.3 1.0 CD2 B:6FL10 4.0 20.0 1.0 O B:6FL10 4.1 15.4 1.0 CG B:LEU13 4.2 17.7 1.0 FAF A:6FL17 4.2 18.6 1.0 CA A:6FL17 4.3 14.6 1.0 CA B:6FL10 4.3 15.4 1.0 N B:GLN14 4.6 13.1 1.0 FAG B:6FL17 4.6 21.2 1.0 CA B:LEU13 4.6 13.6 1.0 C B:LEU13 4.7 13.9 1.0 CG B:GLN14 4.7 14.4 1.0 C B:6FL10 4.7 14.5 1.0 FAH B:6FL17 4.8 21.5 1.0 CB B:6FL10 4.9 14.2 1.0 FAG B:6FL10 4.9 21.8 1.0

Fluorine binding site 10 out of 36 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3A within 5.0Å range: probe atom residue distance (Å) B Occ A:F17 b:18.6 occ:1.00 FAF A:6FL17 0.0 18.6 1.0 CD2 A:6FL17 1.3 17.9 1.0 FAH A:6FL17 2.1 20.4 1.0 FAG A:6FL17 2.2 18.6 1.0 CG A:6FL17 2.4 15.1 1.0 CA A:6FL17 2.8 14.6 1.0 N A:6FL17 2.9 14.8 1.0 CB A:6FL17 3.1 14.3 1.0 C A:ARG16 3.3 16.9 1.0 O A:ARG16 3.6 17.3 1.0 CD1 A:6FL17 3.7 18.2 1.0 CD1 A:LEU20 3.9 21.8 1.0 O A:LEU13 3.9 16.0 1.0 CB A:ARG16 4.0 15.2 1.0 FAC A:6FL17 4.1 19.5 1.0 FAE A:6FL17 4.2 18.2 1.0 CA A:ARG16 4.3 14.8 1.0 C A:6FL17 4.3 15.4 1.0 CD1 A:LEU13 4.4 20.1 0.5 FAH B:6FL10 4.4 22.9 1.0 CG A:LEU20 4.5 22.7 1.0 FAD A:6FL17 4.7 19.1 1.0 O A:6FL17 4.8 15.3 1.0

B.C.Buer, J.L.Meagher, J.A.Stuckey, E.N.Marsh. Structural Basis For the Enhanced Stability of Highly Fluorinated Proteins. Proc.Natl.Acad.Sci.Usa V. 109 4810 2012.
ISSN: ISSN 0027-8424
PubMed: 22411812
DOI: 10.1073/PNAS.1120112109