Fluorine in PDB 3twg: Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3AF3D

The structure of Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3AF3D, PDB code: 3twg 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)	9.08 / 1.72
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	30.956, 36.363, 41.457, 90.00, 90.00, 90.00
R / Rfree (%)	24.1 / 29

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 40; Page 5, Binding sites: 41 - 50; Page 6, Binding sites: 51 - 60;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3AF3D (pdb code 3twg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 60 binding sites of Fluorine where determined in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3AF3D, PDB code: 3twg:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 60 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3AF3D


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 ALPHA4F3AF3D within 5.0Å range: probe atom residue distance (Å) B Occ A:F6 b:67.0 occ:1.00 FAC A:3EG6 0.0 67.0 1.0 CG A:3EG6 1.3 63.1 1.0 FAD A:3EG6 2.2 62.2 1.0 FAE A:3EG6 2.2 63.1 1.0 CB A:3EG6 2.3 59.7 1.0 N A:3EG6 2.9 61.4 1.0 CA A:3EG6 3.0 57.0 1.0 C A:GLU5 3.5 65.5 1.0 CB A:GLU5 3.8 72.6 1.0 O A:GLU5 4.0 62.1 1.0 CA A:GLU5 4.2 66.8 1.0 C A:3EG6 4.4 58.4 1.0 N A:GLU5 4.9 67.8 1.0

Fluorine binding site 2 out of 60 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3AF3D


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 ALPHA4F3AF3D within 5.0Å range: probe atom residue distance (Å) B Occ A:F6 b:62.2 occ:1.00 FAD A:3EG6 0.0 62.2 1.0 CG A:3EG6 1.3 63.1 1.0 FAC A:3EG6 2.2 67.0 1.0 FAE A:3EG6 2.2 63.1 1.0 CB A:3EG6 2.3 59.7 1.0 CA A:3EG6 3.7 57.0 1.0 N A:3EG6 4.3 61.4 1.0 C A:3EG6 4.8 58.4 1.0 O A:3EG6 4.9 54.4 1.0

Fluorine binding site 3 out of 60 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3AF3D


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 ALPHA4F3AF3D within 5.0Å range: probe atom residue distance (Å) B Occ A:F6 b:63.1 occ:1.00 FAE A:3EG6 0.0 63.1 1.0 CG A:3EG6 1.3 63.1 1.0 FAC A:3EG6 2.2 67.0 1.0 FAD A:3EG6 2.2 62.2 1.0 CB A:3EG6 2.3 59.7 1.0 CA A:3EG6 2.7 57.0 1.0 N A:3EG6 3.5 61.4 1.0 O A:GLU5 3.9 62.1 1.0 C A:GLU5 4.0 65.5 1.0 C A:3EG6 4.0 58.4 1.0 O A:3EG6 4.3 54.4 1.0 O A:HOH36 4.5 46.0 1.0 CG A:GLU9 4.6 58.1 1.0 CB A:GLU9 4.7 44.0 1.0

Fluorine binding site 4 out of 60 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3AF3D


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 ALPHA4F3AF3D within 5.0Å range: probe atom residue distance (Å) B Occ A:F10 b:44.2 occ:1.00 FAC A:6FL10 0.0 44.2 1.0 CD1 A:6FL10 1.3 44.4 1.0 FAE A:6FL10 2.1 45.7 1.0 FAD A:6FL10 2.1 48.4 1.0 CG A:6FL10 2.4 45.2 1.0 CA A:6FL10 2.9 32.9 1.0 CB A:6FL10 3.0 37.2 1.0 N A:6FL10 3.3 35.6 1.0 FAE A:3EG13 3.5 39.4 0.7 CD2 A:6FL10 3.7 52.6 1.0 C A:GLU9 3.8 37.6 1.0 O A:GLU9 4.0 33.9 1.0 FAF A:6FL10 4.0 55.0 1.0 FAH A:6FL10 4.1 55.0 1.0 C A:6FL10 4.2 34.4 1.0 FAE A:3EG13 4.3 33.1 0.3 CB A:3EG13 4.4 29.8 0.3 CG A:3EG13 4.4 34.3 0.7 CB A:3EG13 4.4 28.8 0.7 FAD B:6FL17 4.5 53.3 1.0 O A:6FL10 4.6 29.6 1.0 O A:3EG6 4.6 54.4 1.0 FAD A:3EG13 4.6 38.5 0.3 FAH B:6FL17 4.7 42.8 1.0 FAD A:3EG13 4.7 34.6 0.7 FAG A:6FL10 4.7 52.5 1.0 CG A:3EG13 4.7 34.2 0.3 CB A:GLU9 4.8 44.0 1.0 CA A:GLU9 4.9 40.3 1.0

Fluorine binding site 5 out of 60 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3AF3D


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 ALPHA4F3AF3D within 5.0Å range: probe atom residue distance (Å) B Occ A:F10 b:48.4 occ:1.00 FAD A:6FL10 0.0 48.4 1.0 CD1 A:6FL10 1.3 44.4 1.0 FAC A:6FL10 2.1 44.2 1.0 FAE A:6FL10 2.1 45.7 1.0 CG A:6FL10 2.4 45.2 1.0 FAF A:6FL10 2.6 55.0 1.0 CD2 A:6FL10 2.8 52.6 1.0 FAH A:6FL10 3.2 55.0 1.0 CB A:6FL10 3.7 37.2 1.0 FAG A:6FL10 4.1 52.5 1.0 CA A:6FL10 4.4 32.9 1.0 FAD B:6FL17 4.5 53.3 1.0 O A:3EG6 4.7 54.4 1.0 N A:6FL10 4.7 35.6 1.0

Fluorine binding site 6 out of 60 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3AF3D


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 ALPHA4F3AF3D within 5.0Å range: probe atom residue distance (Å) B Occ A:F10 b:45.7 occ:1.00 FAE A:6FL10 0.0 45.7 1.0 CD1 A:6FL10 1.3 44.4 1.0 FAC A:6FL10 2.1 44.2 1.0 FAD A:6FL10 2.1 48.4 1.0 CG A:6FL10 2.3 45.2 1.0 FAD B:6FL17 2.6 53.3 1.0 FAH A:6FL10 2.6 55.0 1.0 CB A:6FL10 2.8 37.2 1.0 CD2 A:6FL10 2.9 52.6 1.0 FAF A:6FL10 3.5 55.0 1.0 CA A:6FL10 3.5 32.9 1.0 CD1 B:6FL17 3.6 44.7 1.0 FAC B:6FL17 3.7 42.6 1.0 FAH B:6FL17 3.9 42.8 1.0 FAG A:6FL10 4.1 52.5 1.0 CG B:6FL17 4.4 37.7 1.0 FAE B:6FL17 4.5 48.5 1.0 N A:6FL10 4.5 35.6 1.0 C A:6FL10 4.6 34.4 1.0 O A:6FL10 4.7 29.6 1.0 CD2 B:6FL17 4.7 35.8 1.0 FAE A:3EG13 4.8 39.4 0.7 FAE A:3EG13 4.9 33.1 0.3

Fluorine binding site 7 out of 60 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3AF3D


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 ALPHA4F3AF3D within 5.0Å range: probe atom residue distance (Å) B Occ A:F10 b:55.0 occ:1.00 FAF A:6FL10 0.0 55.0 1.0 CD2 A:6FL10 1.3 52.6 1.0 FAG A:6FL10 2.1 52.5 1.0 FAH A:6FL10 2.2 55.0 1.0 CG A:6FL10 2.3 45.2 1.0 FAD A:6FL10 2.6 48.4 1.0 CD1 A:6FL10 2.9 44.4 1.0 FAD B:6FL24 3.4 64.9 1.0 FAC B:6FL24 3.5 62.1 1.0 FAE A:6FL10 3.5 45.7 1.0 FAE B:6FL24 3.6 63.1 1.0 CB A:6FL10 3.7 37.2 1.0 CD1 B:6FL24 3.7 62.4 1.0 O A:3EG6 3.8 54.4 1.0 FAC A:6FL10 4.0 44.2 1.0 CB A:3EG6 4.2 59.7 1.0 C A:3EG6 4.4 58.4 1.0 CA A:6FL10 4.9 32.9 1.0

Fluorine binding site 8 out of 60 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3AF3D


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 ALPHA4F3AF3D within 5.0Å range: probe atom residue distance (Å) B Occ A:F10 b:52.5 occ:1.00 FAG A:6FL10 0.0 52.5 1.0 CD2 A:6FL10 1.3 52.6 1.0 FAF A:6FL10 2.1 55.0 1.0 FAH A:6FL10 2.2 55.0 1.0 CG A:6FL10 2.4 45.2 1.0 CB A:6FL10 2.8 37.2 1.0 FAC B:6FL24 2.9 62.1 1.0 O A:3EG6 3.5 54.4 1.0 CD1 A:6FL10 3.7 44.4 1.0 FAD B:6FL24 3.8 64.9 1.0 CD1 B:6FL24 3.9 62.4 1.0 CA A:TYR7 3.9 53.5 1.0 C A:3EG6 4.1 58.4 1.0 FAD A:6FL10 4.1 48.4 1.0 FAE A:6FL10 4.1 45.7 1.0 CG B:ARG21 4.1 47.5 1.0 CA A:6FL10 4.1 32.9 1.0 FAE B:6FL24 4.2 63.1 1.0 N A:TYR7 4.3 56.0 1.0 O A:TYR7 4.3 48.6 1.0 N A:6FL10 4.5 35.6 1.0 C A:TYR7 4.6 52.3 1.0 CD B:ARG21 4.7 53.2 1.0 NE B:ARG21 4.7 56.6 1.0 FAC A:6FL10 4.7 44.2 1.0 CB A:TYR7 4.9 58.5 1.0 O B:HOH34 4.9 53.2 1.0 CB A:3EG6 5.0 59.7 1.0

Fluorine binding site 9 out of 60 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3AF3D


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 ALPHA4F3AF3D within 5.0Å range: probe atom residue distance (Å) B Occ A:F10 b:55.0 occ:1.00 FAH A:6FL10 0.0 55.0 1.0 CD2 A:6FL10 1.3 52.6 1.0 FAG A:6FL10 2.2 52.5 1.0 FAF A:6FL10 2.2 55.0 1.0 CG A:6FL10 2.3 45.2 1.0 FAE A:6FL10 2.6 45.7 1.0 CD1 A:6FL10 2.8 44.4 1.0 CB A:6FL10 2.9 37.2 1.0 FAC B:6FL24 3.0 62.1 1.0 FAD A:6FL10 3.2 48.4 1.0 FAE B:6FL24 3.4 63.1 1.0 FAD B:6FL17 3.6 53.3 1.0 CG B:ARG21 3.6 47.5 1.0 CD1 B:6FL24 3.7 62.4 1.0 FAC A:6FL10 4.1 44.2 1.0 FAD B:6FL24 4.1 64.9 1.0 CA A:6FL10 4.3 32.9 1.0 CD B:ARG21 4.5 53.2 1.0 CA B:ARG21 4.7 44.4 1.0 CB B:ARG21 4.8 41.9 1.0 CD1 B:6FL17 4.9 44.7 1.0 N B:ARG21 4.9 42.9 1.0

Fluorine binding site 10 out of 60 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3AF3D


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 ALPHA4F3AF3D within 5.0Å range: probe atom residue distance (Å) B Occ A:F13 b:30.3 occ:0.70 FAC A:3EG13 0.0 30.3 0.7 FAD A:3EG13 1.1 38.5 0.3 FAC A:3EG13 1.2 34.3 0.3 CG A:3EG13 1.2 34.2 0.3 CG A:3EG13 1.4 34.3 0.7 FAE A:3EG13 2.2 39.4 0.7 FAD A:3EG13 2.2 34.6 0.7 FAE A:3EG13 2.2 33.1 0.3 CB A:3EG13 2.4 28.8 0.7 CB A:3EG13 2.4 29.8 0.3 CA A:3EG13 3.0 24.8 0.3 CA A:3EG13 3.0 24.0 0.7 C A:3EG13 4.0 26.5 1.0 N A:3EG13 4.1 26.2 1.0 O A:3EG13 4.2 24.2 1.0 O A:GLU9 4.9 33.9 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