Fluorine in PDB 4g3b: Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3D

The structure of Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3D, PDB code: 4g3b 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)	11.16 / 1.19
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	30.819, 39.251, 41.233, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 18.7

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 - 42;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3D (pdb code 4g3b). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 42 binding sites of Fluorine where determined in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3D, PDB code: 4g3b:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 42 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3D


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 ALPHA4F3D within 5.0Å range: probe atom residue distance (Å) B Occ A:F6 b:32.0 occ:1.00 FAC A:6FL6 0.0 32.0 1.0 CD1 A:6FL6 1.3 31.7 1.0 FAD A:6FL6 2.1 35.3 1.0 FAE A:6FL6 2.2 33.1 1.0 CG A:6FL6 2.3 26.9 1.0 CB A:6FL6 2.8 18.7 1.0 O A:ASN2 3.2 15.8 1.0 CA A:ALA3 3.4 17.8 1.0 C A:ASN2 3.5 16.4 1.0 N A:ALA3 3.6 17.2 1.0 CD2 A:6FL6 3.7 31.4 1.0 CD2 B:LEU24 3.8 28.2 1.0 FAH A:6FL6 4.0 33.1 1.0 CA A:6FL6 4.1 13.7 1.0 O A:ALA3 4.1 16.3 1.0 O A:GLY1 4.1 32.2 1.0 C A:ALA3 4.2 18.0 1.0 N A:6FL6 4.3 13.2 1.0 C A:GLY1 4.3 29.6 1.0 FAF A:6FL6 4.4 31.8 1.0 CA A:ASN2 4.5 17.2 1.0 CB A:ALA3 4.5 20.8 1.0 N A:ASN2 4.5 19.5 1.0 FAG A:6FL6 4.6 32.0 1.0 CD1 B:LEU24 4.8 24.7 1.0 O A:HOH120 4.9 55.6 1.0 CG B:LEU24 5.0 24.3 1.0

Fluorine binding site 2 out of 42 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3D


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 ALPHA4F3D within 5.0Å range: probe atom residue distance (Å) B Occ A:F6 b:35.3 occ:1.00 FAD A:6FL6 0.0 35.3 1.0 CD1 A:6FL6 1.3 31.7 1.0 FAC A:6FL6 2.1 32.0 1.0 FAE A:6FL6 2.2 33.1 1.0 CG A:6FL6 2.3 26.9 1.0 CB A:6FL6 2.7 18.7 1.0 CD2 A:6FL6 3.1 31.4 1.0 FAF A:6FL6 3.2 31.8 1.0 FAH A:6FL6 3.3 33.1 1.0 CD2 B:LEU24 4.2 28.2 1.0 CA A:6FL6 4.2 13.7 1.0 FAG A:6FL6 4.3 32.0 1.0 CD1 B:LEU24 4.6 24.7 1.0 O A:ASN2 4.9 15.8 1.0 N A:6FL6 5.0 13.2 1.0

Fluorine binding site 3 out of 42 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3D


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 ALPHA4F3D within 5.0Å range: probe atom residue distance (Å) B Occ A:F6 b:33.1 occ:1.00 FAE A:6FL6 0.0 33.1 1.0 CD1 A:6FL6 1.3 31.7 1.0 FAC A:6FL6 2.2 32.0 1.0 FAD A:6FL6 2.2 35.3 1.0 CG A:6FL6 2.4 26.9 1.0 FAH A:6FL6 2.5 33.1 1.0 CD2 A:6FL6 3.0 31.4 1.0 O A:GLY1 3.4 32.2 1.0 C A:GLY1 3.5 29.6 1.0 CB A:6FL6 3.7 18.7 1.0 CA A:GLY1 3.7 29.2 1.0 FAF A:6FL6 3.8 31.8 1.0 FAG A:6FL6 4.0 32.0 1.0 O A:ASN2 4.1 15.8 1.0 N A:ASN2 4.2 19.5 1.0 N A:GLY1 4.2 29.2 1.0 O A:HOH120 4.3 55.6 1.0 C A:ASN2 4.4 16.4 1.0 CA A:ASN2 4.8 17.2 1.0 CA A:6FL6 4.9 13.7 1.0 N A:ALA3 5.0 17.2 1.0

Fluorine binding site 4 out of 42 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3D


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 ALPHA4F3D within 5.0Å range: probe atom residue distance (Å) B Occ A:F6 b:31.8 occ:1.00 FAF A:6FL6 0.0 31.8 1.0 CD2 A:6FL6 1.3 31.4 1.0 FAG A:6FL6 2.2 32.0 1.0 FAH A:6FL6 2.2 33.1 1.0 CG A:6FL6 2.4 26.9 1.0 CB A:6FL6 2.7 18.7 1.0 CA A:6FL6 3.1 13.7 1.0 FAD A:6FL6 3.2 35.3 1.0 CD1 A:6FL6 3.2 31.7 1.0 FAE A:6FL6 3.8 33.1 1.0 N A:6FL6 4.1 13.2 1.0 C A:6FL6 4.2 14.3 1.0 O A:6FL6 4.3 13.6 1.0 FAC A:6FL6 4.4 32.0 1.0 C A:GLU5 4.9 14.1 1.0 CB A:GLU9 4.9 11.1 1.0 CD2 A:LEU10 4.9 16.7 1.0

Fluorine binding site 5 out of 42 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3D


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 ALPHA4F3D within 5.0Å range: probe atom residue distance (Å) B Occ A:F6 b:32.0 occ:1.00 FAG A:6FL6 0.0 32.0 1.0 CD2 A:6FL6 1.3 31.4 1.0 FAH A:6FL6 2.2 33.1 1.0 FAF A:6FL6 2.2 31.8 1.0 CG A:6FL6 2.4 26.9 1.0 CA A:6FL6 2.9 13.7 1.0 N A:6FL6 3.0 13.2 1.0 CB A:6FL6 3.1 18.7 1.0 C A:GLU5 3.5 14.1 1.0 CD1 A:6FL6 3.7 31.7 1.0 O A:GLU5 3.9 13.6 1.0 N A:GLY1 3.9 29.2 1.0 CB A:GLU5 4.0 14.9 1.0 FAE A:6FL6 4.0 33.1 1.0 O A:ASN2 4.2 15.8 1.0 C A:6FL6 4.3 14.3 1.0 FAD A:6FL6 4.3 35.3 1.0 CA A:GLU5 4.4 13.7 1.0 CG A:GLU9 4.6 17.0 1.0 FAC A:6FL6 4.6 32.0 1.0 CB A:GLU9 4.7 11.1 1.0 CA A:GLY1 4.7 29.2 1.0 O A:6FL6 4.8 13.6 1.0 N A:ASN2 5.0 19.5 1.0 OE1 A:GLU5 5.0 19.1 1.0

Fluorine binding site 6 out of 42 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3D


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 ALPHA4F3D within 5.0Å range: probe atom residue distance (Å) B Occ A:F6 b:33.1 occ:1.00 FAH A:6FL6 0.0 33.1 1.0 CD2 A:6FL6 1.3 31.4 1.0 FAG A:6FL6 2.2 32.0 1.0 FAF A:6FL6 2.2 31.8 1.0 CG A:6FL6 2.4 26.9 1.0 FAE A:6FL6 2.5 33.1 1.0 CD1 A:6FL6 2.8 31.7 1.0 FAD A:6FL6 3.3 35.3 1.0 N A:GLY1 3.5 29.2 1.0 CB A:6FL6 3.7 18.7 1.0 CA A:GLY1 3.8 29.2 1.0 FAC A:6FL6 4.0 32.0 1.0 CA A:6FL6 4.3 13.7 1.0 C A:GLY1 4.4 29.6 1.0 N A:6FL6 4.6 13.2 1.0 O A:ASN2 4.8 15.8 1.0 N A:ASN2 4.9 19.5 1.0 O A:GLY1 4.9 32.2 1.0

Fluorine binding site 7 out of 42 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3D


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 ALPHA4F3D within 5.0Å range: probe atom residue distance (Å) B Occ A:F13 b:11.2 occ:1.00 FAC A:6FL13 0.0 11.2 1.0 CD1 A:6FL13 1.3 8.9 1.0 FAE A:6FL13 2.1 10.9 1.0 FAD A:6FL13 2.1 11.2 1.0 CG A:6FL13 2.3 9.1 1.0 CB A:6FL13 2.8 7.5 1.0 CD2 A:LEU10 3.3 16.7 1.0 CD2 B:LEU17 3.4 9.0 1.0 CA A:LEU10 3.5 8.9 1.0 CD2 A:6FL13 3.6 9.7 1.0 O A:GLU9 3.8 8.5 1.0 FAH A:6FL13 4.0 13.1 1.0 O A:LEU10 4.1 8.4 1.0 FAF A:6FL13 4.1 14.6 1.0 N A:LEU10 4.2 8.5 1.0 CA A:6FL13 4.2 6.4 1.0 CB A:LEU10 4.3 10.2 1.0 C A:LEU10 4.3 8.9 1.0 CD1 B:LEU17 4.3 8.1 1.0 C A:GLU9 4.3 8.3 1.0 CG A:LEU10 4.3 15.6 1.0 CG B:LEU17 4.5 6.7 1.0 N A:6FL13 4.6 6.3 1.0 FAG A:6FL13 4.7 9.5 1.0

Fluorine binding site 8 out of 42 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3D


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 ALPHA4F3D within 5.0Å range: probe atom residue distance (Å) B Occ A:F13 b:11.2 occ:1.00 FAD A:6FL13 0.0 11.2 1.0 CD1 A:6FL13 1.3 8.9 1.0 FAE A:6FL13 2.1 10.9 1.0 FAC A:6FL13 2.1 11.2 1.0 CG A:6FL13 2.4 9.1 1.0 FAF A:6FL13 2.7 14.6 1.0 CB A:6FL13 2.8 7.5 1.0 CD2 A:6FL13 3.0 9.7 1.0 FAH A:6FL13 3.6 13.1 1.0 FAG A:6FL13 4.1 9.5 1.0 CA A:6FL13 4.3 6.4 1.0 CD2 B:LEU17 4.4 9.0 1.0 CD1 B:LEU17 4.4 8.1 1.0

Fluorine binding site 9 out of 42 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3D


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 ALPHA4F3D within 5.0Å range: probe atom residue distance (Å) B Occ A:F13 b:10.9 occ:1.00 FAE A:6FL13 0.0 10.9 1.0 CD1 A:6FL13 1.3 8.9 1.0 FAD A:6FL13 2.1 11.2 1.0 FAC A:6FL13 2.1 11.2 1.0 CG A:6FL13 2.4 9.1 1.0 FAH A:6FL13 2.5 13.1 1.0 CD2 A:6FL13 2.8 9.7 1.0 FAF A:6FL13 3.1 14.6 1.0 CB A:6FL13 3.7 7.5 1.0 FAG A:6FL13 4.0 9.5 1.0 O A:GLU9 4.3 8.5 1.0 CD2 A:LEU10 4.6 16.7 1.0 C A:GLU9 4.9 8.3 1.0 CA A:6FL13 5.0 6.4 1.0

Fluorine binding site 10 out of 42 in the Crystal Structure of the De Novo Designed Fluorinated Peptide ALPHA4F3D


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 ALPHA4F3D within 5.0Å range: probe atom residue distance (Å) B Occ A:F13 b:14.6 occ:1.00 FAF A:6FL13 0.0 14.6 1.0 CD2 A:6FL13 1.4 9.7 1.0 FAG A:6FL13 2.1 9.5 1.0 FAH A:6FL13 2.2 13.1 1.0 CG A:6FL13 2.4 9.1 1.0 FAD A:6FL13 2.7 11.2 1.0 CD1 A:6FL13 2.8 8.9 1.0 CB A:6FL13 3.1 7.5 1.0 FAE A:6FL13 3.1 10.9 1.0 CA A:6FL13 3.8 6.4 1.0 FAC A:6FL13 4.1 11.2 1.0 N A:6FL13 4.7 6.3 1.0 C A:6FL13 5.0 6.0 1.0

B.C.Buer, J.L.Meagher, J.A.Stuckey, E.N.Marsh. Comparison of the Structures and Stabilities of Coiled-Coil Proteins Containing Hexafluoroleucine and T-Butylalanine Provides Insight Into the Stabilizing Effects of Highly Fluorinated Amino Acid Side-Chains. Protein Sci. V. 21 1705 2012.
ISSN: ISSN 0961-8368
PubMed: 22930450
DOI: 10.1002/PRO.2150