Fluorine in PDB 6xnf: GCN4-P1 Peptide Trimer with Tetrafluoroiodophenylalanine Residue at Position 16 (Tfi-F16)

The structure of GCN4-P1 Peptide Trimer with Tetrafluoroiodophenylalanine Residue at Position 16 (Tfi-F16), PDB code: 6xnf was solved by R.K.Rowe Hartje, R.S.Czarny, A.Ho, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.21 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	59.65, 35.19, 47.02, 90, 100.65, 90
R / Rfree (%)	19.7 / 25.4

The structure of GCN4-P1 Peptide Trimer with Tetrafluoroiodophenylalanine Residue at Position 16 (Tfi-F16) also contains other interesting chemical elements:

Sodium	(Na)	4 atoms
Iodine	(I)	2 atoms

The binding sites of Fluorine atom in the GCN4-P1 Peptide Trimer with Tetrafluoroiodophenylalanine Residue at Position 16 (Tfi-F16) (pdb code 6xnf). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the GCN4-P1 Peptide Trimer with Tetrafluoroiodophenylalanine Residue at Position 16 (Tfi-F16), PDB code: 6xnf:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in the GCN4-P1 Peptide Trimer with Tetrafluoroiodophenylalanine Residue at Position 16 (Tfi-F16)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of GCN4-P1 Peptide Trimer with Tetrafluoroiodophenylalanine Residue at Position 16 (Tfi-F16) within 5.0Å range: probe atom residue distance (Å) B Occ A:F16 b:68.9 occ:0.27 F06 A:V6116 0.0 68.9 0.3 C05 A:V6116 1.3 64.2 0.3 C05 A:V6116 2.2 64.4 0.7 F06 A:V6116 2.2 66.7 0.7 C04 A:V6116 2.3 59.3 0.3 C04 A:V6116 2.3 59.4 0.7 C07 A:V6116 2.4 65.8 0.3 C03 A:V6116 2.5 48.7 0.7 CB C:LYS15 2.5 27.3 0.5 F08 A:V6116 2.7 64.7 0.3 CB C:LYS15 2.7 27.8 0.5 C03 A:V6116 2.7 47.8 0.3 C07 A:V6116 3.2 66.2 0.7 CD C:LYS15 3.2 32.7 0.5 C13 A:V6116 3.3 59.9 0.7 CG C:LYS15 3.4 33.2 0.5 C13 A:V6116 3.6 59.0 0.3 C09 A:V6116 3.6 67.8 0.3 N C:ALA16 3.7 27.6 1.0 CD C:LYS15 3.7 35.0 0.5 CA C:LYS15 3.7 25.1 0.5 C C:LYS15 3.7 25.2 1.0 O C:LEU12 3.8 33.0 1.0 CG C:LYS15 3.8 33.4 0.5 CA C:LYS15 3.8 25.2 0.5 CA A:V6116 3.9 38.3 0.3 F08 A:V6116 3.9 65.7 0.7 CA A:V6116 3.9 38.5 0.7 C09 A:V6116 3.9 69.5 0.7 C11 A:V6116 4.0 67.4 0.7 C11 A:V6116 4.1 64.7 0.3 CD1 C:LEU19 4.2 45.7 1.0 F14 A:V6116 4.2 54.3 0.7 O C:LYS15 4.3 31.8 1.0 CA C:LEU12 4.4 29.5 1.0 CA C:ALA16 4.5 21.1 1.0 C C:LEU12 4.5 32.2 1.0 CD2 C:LEU12 4.5 47.5 1.0 N C:LYS15 4.6 29.5 1.0 OE1 A:GLU20 4.6 48.2 1.0 CE C:LYS15 4.6 32.8 0.5 F14 A:V6116 4.7 47.1 0.3 C A:V6116 4.7 24.9 1.0 CE C:LYS15 4.8 33.1 0.5 CB C:LEU12 4.9 34.8 1.0 N A:V6116 4.9 30.8 1.0 O A:V6116 4.9 26.3 1.0

Fluorine binding site 2 out of 8 in the GCN4-P1 Peptide Trimer with Tetrafluoroiodophenylalanine Residue at Position 16 (Tfi-F16)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of GCN4-P1 Peptide Trimer with Tetrafluoroiodophenylalanine Residue at Position 16 (Tfi-F16) within 5.0Å range: probe atom residue distance (Å) B Occ A:F16 b:66.7 occ:0.73 F06 A:V6116 0.0 66.7 0.7 C05 A:V6116 1.4 64.4 0.7 C05 A:V6116 1.6 64.2 0.3 C04 A:V6116 1.8 59.3 0.3 F06 A:V6116 2.2 68.9 0.3 C07 A:V6116 2.3 65.8 0.3 C04 A:V6116 2.3 59.4 0.7 C07 A:V6116 2.4 66.2 0.7 C13 A:V6116 2.5 59.0 0.3 C03 A:V6116 2.6 47.8 0.3 C03 A:V6116 2.7 48.7 0.7 F08 A:V6116 2.8 65.7 0.7 CD2 C:LEU12 2.9 47.5 1.0 C09 A:V6116 3.0 67.8 0.3 C11 A:V6116 3.0 64.7 0.3 F08 A:V6116 3.2 64.7 0.3 O A:LEU12 3.5 28.1 1.0 F14 A:V6116 3.5 47.1 0.3 C13 A:V6116 3.6 59.9 0.7 C09 A:V6116 3.6 69.5 0.7 CB C:LEU12 3.7 34.8 1.0 CG C:LEU12 3.8 43.5 1.0 CA C:LEU12 3.9 29.5 1.0 CA A:V6116 4.0 38.3 0.3 C A:LEU12 4.0 32.5 1.0 CA A:V6116 4.1 38.5 0.7 C11 A:V6116 4.1 67.4 0.7 O C:LEU12 4.1 33.0 1.0 F12 A:V6116 4.2 64.9 0.3 CD C:LYS15 4.2 32.7 0.5 CB C:LYS15 4.3 27.3 0.5 N A:V6116 4.4 30.8 1.0 C C:LEU12 4.5 32.2 1.0 CD1 C:LEU12 4.5 46.2 1.0 CB A:LEU12 4.5 32.5 1.0 CA A:LEU13 4.5 31.0 1.0 N A:LEU13 4.5 28.6 1.0 CB C:LYS15 4.6 27.8 0.5 CD C:LYS15 4.6 35.0 0.5 F14 A:V6116 4.8 54.3 0.7 CA A:LEU12 4.8 34.3 1.0 I10 A:V6116 4.8 79.8 0.3 O A:HOH210 4.9 27.4 1.0 CG C:LYS15 4.9 33.2 0.5

Fluorine binding site 3 out of 8 in the GCN4-P1 Peptide Trimer with Tetrafluoroiodophenylalanine Residue at Position 16 (Tfi-F16)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of GCN4-P1 Peptide Trimer with Tetrafluoroiodophenylalanine Residue at Position 16 (Tfi-F16) within 5.0Å range: probe atom residue distance (Å) B Occ A:F16 b:64.7 occ:0.27 F08 A:V6116 0.0 64.7 0.3 C07 A:V6116 1.3 65.8 0.3 C07 A:V6116 2.1 66.2 0.7 C05 A:V6116 2.3 64.2 0.3 C09 A:V6116 2.4 67.8 0.3 F08 A:V6116 2.4 65.7 0.7 O C:LEU12 2.5 33.0 1.0 C09 A:V6116 2.6 69.5 0.7 C05 A:V6116 2.6 64.4 0.7 F06 A:V6116 2.7 68.9 0.3 N C:ALA16 2.7 27.6 1.0 CB C:ALA16 2.8 31.1 1.0 CA C:ALA16 2.9 21.1 1.0 F06 A:V6116 3.2 66.7 0.7 I10 A:V6116 3.3 79.8 0.3 C11 A:V6116 3.4 67.4 0.7 C04 A:V6116 3.4 59.4 0.7 C C:LEU12 3.6 32.2 1.0 C04 A:V6116 3.6 59.3 0.3 C11 A:V6116 3.6 64.7 0.3 I10 A:V6116 3.7 74.5 0.3 C13 A:V6116 3.7 59.9 0.7 C C:LYS15 3.7 25.2 1.0 CB C:LYS15 4.0 27.3 0.5 C13 A:V6116 4.0 59.0 0.3 CA C:LEU12 4.2 29.5 1.0 CB C:LYS15 4.2 27.8 0.5 CA C:LYS15 4.4 25.1 0.5 F12 A:V6116 4.4 69.3 0.7 CB C:LEU12 4.4 34.8 1.0 CA C:LYS15 4.4 25.2 0.5 C C:ALA16 4.4 29.7 1.0 O C:LYS15 4.5 31.8 1.0 C03 A:V6116 4.5 48.7 0.7 N C:LEU13 4.6 20.7 1.0 F12 A:V6116 4.7 64.9 0.3 N C:LYS15 4.7 29.5 1.0 C03 A:V6116 4.8 47.8 0.3 CA C:LEU13 4.9 22.5 1.0 F14 A:V6116 4.9 54.3 0.7 O C:LEU13 5.0 27.5 1.0

Fluorine binding site 4 out of 8 in the GCN4-P1 Peptide Trimer with Tetrafluoroiodophenylalanine Residue at Position 16 (Tfi-F16)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of GCN4-P1 Peptide Trimer with Tetrafluoroiodophenylalanine Residue at Position 16 (Tfi-F16) within 5.0Å range: probe atom residue distance (Å) B Occ A:F16 b:65.7 occ:0.73 F08 A:V6116 0.0 65.7 0.7 C07 A:V6116 1.4 66.2 0.7 C09 A:V6116 1.7 67.8 0.3 C07 A:V6116 1.9 65.8 0.3 C05 A:V6116 2.4 64.4 0.7 F08 A:V6116 2.4 64.7 0.3 C09 A:V6116 2.4 69.5 0.7 I10 A:V6116 2.4 79.8 0.3 C11 A:V6116 2.5 64.7 0.3 F06 A:V6116 2.8 66.7 0.7 C05 A:V6116 2.9 64.2 0.3 I10 A:V6116 3.2 74.5 0.3 C13 A:V6116 3.3 59.0 0.3 F12 A:V6116 3.3 64.9 0.3 CB C:LEU12 3.5 34.8 1.0 C04 A:V6116 3.5 59.3 0.3 O C:LEU12 3.5 33.0 1.0 C11 A:V6116 3.6 67.4 0.7 C04 A:V6116 3.6 59.4 0.7 F06 A:V6116 3.9 68.9 0.3 CD1 B:LEU12 3.9 33.8 1.0 C C:LEU12 4.0 32.2 1.0 CA C:LEU12 4.1 29.5 1.0 CD2 B:LEU12 4.1 49.9 1.0 C13 A:V6116 4.1 59.9 0.7 CD2 A:LEU12 4.2 34.8 1.0 CB B:LEU12 4.2 30.2 1.0 CD2 C:LEU12 4.3 47.5 1.0 CG C:LEU12 4.3 43.5 1.0 CG B:LEU12 4.3 42.1 1.0 CB A:LEU12 4.4 32.5 1.0 F14 A:V6116 4.5 47.1 0.3 CD1 C:LEU12 4.5 46.2 1.0 CB C:ALA16 4.5 31.1 1.0 CD1 A:LEU12 4.6 36.7 1.0 CG A:LEU12 4.7 37.3 1.0 F12 A:V6116 4.7 69.3 0.7 C03 A:V6116 4.8 48.7 0.7 N C:LEU13 4.9 20.7 1.0 C03 A:V6116 4.9 47.8 0.3 O A:LEU12 5.0 28.1 1.0

Fluorine binding site 5 out of 8 in the GCN4-P1 Peptide Trimer with Tetrafluoroiodophenylalanine Residue at Position 16 (Tfi-F16)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of GCN4-P1 Peptide Trimer with Tetrafluoroiodophenylalanine Residue at Position 16 (Tfi-F16) within 5.0Å range: probe atom residue distance (Å) B Occ A:F16 b:64.9 occ:0.27 F12 A:V6116 0.0 64.9 0.3 C11 A:V6116 1.4 64.7 0.3 C13 A:V6116 2.3 59.0 0.3 C09 A:V6116 2.4 67.8 0.3 C09 A:V6116 2.4 69.5 0.7 F14 A:V6116 2.6 47.1 0.3 C07 A:V6116 2.7 66.2 0.7 C11 A:V6116 2.8 67.4 0.7 CB B:ALA16 2.9 39.7 1.0 CD2 A:LEU12 3.0 34.8 1.0 I10 A:V6116 3.2 79.8 0.3 C05 A:V6116 3.3 64.4 0.7 I10 A:V6116 3.3 74.5 0.3 F08 A:V6116 3.3 65.7 0.7 C13 A:V6116 3.3 59.9 0.7 F12 A:V6116 3.4 69.3 0.7 C04 A:V6116 3.6 59.4 0.7 C07 A:V6116 3.6 65.8 0.3 C04 A:V6116 3.6 59.3 0.3 O A:LEU12 3.9 28.1 1.0 CA A:LEU12 4.0 34.3 1.0 CB A:LYS15 4.0 33.4 1.0 CB A:LEU12 4.0 32.5 1.0 CA B:ALA16 4.1 44.8 1.0 C05 A:V6116 4.1 64.2 0.3 CG A:LEU12 4.1 37.3 1.0 F06 A:V6116 4.2 66.7 0.7 F14 A:V6116 4.3 54.3 0.7 O B:LEU12 4.4 29.7 1.0 C A:LEU12 4.4 32.5 1.0 CD A:LYS15 4.4 40.8 1.0 N B:ALA16 4.6 46.2 1.0 N A:V6116 4.7 30.8 1.0 F08 A:V6116 4.7 64.7 0.3 C03 A:V6116 4.8 48.7 0.7 C B:LEU12 4.9 31.7 1.0 CG A:LYS15 4.9 36.0 1.0 C03 A:V6116 4.9 47.8 0.3

Fluorine binding site 6 out of 8 in the GCN4-P1 Peptide Trimer with Tetrafluoroiodophenylalanine Residue at Position 16 (Tfi-F16)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of GCN4-P1 Peptide Trimer with Tetrafluoroiodophenylalanine Residue at Position 16 (Tfi-F16) within 5.0Å range: probe atom residue distance (Å) B Occ A:F16 b:69.3 occ:0.73 F12 A:V6116 0.0 69.3 0.7 C11 A:V6116 1.4 67.4 0.7 C09 A:V6116 2.4 69.5 0.7 C13 A:V6116 2.4 59.9 0.7 F14 A:V6116 2.7 54.3 0.7 CD1 A:LEU19 2.9 35.1 0.4 CA B:ALA16 3.1 44.8 1.0 I10 A:V6116 3.1 74.5 0.3 C09 A:V6116 3.1 67.8 0.3 C11 A:V6116 3.2 64.7 0.3 CB B:ALA16 3.2 39.7 1.0 CD1 B:LEU19 3.3 39.9 1.0 F12 A:V6116 3.4 64.9 0.3 C07 A:V6116 3.6 66.2 0.7 C04 A:V6116 3.7 59.4 0.7 I10 A:V6116 3.7 79.8 0.3 C07 A:V6116 3.7 65.8 0.3 C13 A:V6116 3.7 59.0 0.3 CD1 A:LEU19 3.8 34.9 0.6 N B:ALA16 4.0 46.2 1.0 CB B:LEU19 4.0 39.6 1.0 C05 A:V6116 4.1 64.4 0.7 C B:ALA16 4.2 43.4 1.0 C05 A:V6116 4.2 64.2 0.3 O B:ALA16 4.2 36.6 1.0 CG B:LEU19 4.2 41.9 1.0 C04 A:V6116 4.3 59.3 0.3 F08 A:V6116 4.4 64.7 0.3 F14 A:V6116 4.4 47.1 0.3 CG A:LEU19 4.5 31.7 0.4 O B:LYS15 4.6 46.8 1.0 C B:LYS15 4.6 51.8 1.0 CG A:LEU19 4.7 31.7 0.6 CD1 C:LEU19 4.7 45.7 1.0 F08 A:V6116 4.7 65.7 0.7 C03 A:V6116 5.0 48.7 0.7

Fluorine binding site 7 out of 8 in the GCN4-P1 Peptide Trimer with Tetrafluoroiodophenylalanine Residue at Position 16 (Tfi-F16)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of GCN4-P1 Peptide Trimer with Tetrafluoroiodophenylalanine Residue at Position 16 (Tfi-F16) within 5.0Å range: probe atom residue distance (Å) B Occ A:F16 b:47.1 occ:0.27 F14 A:V6116 0.0 47.1 0.3 C13 A:V6116 1.3 59.0 0.3 O A:LEU12 2.0 28.1 1.0 N A:V6116 2.2 30.8 1.0 C11 A:V6116 2.3 64.7 0.3 C04 A:V6116 2.4 59.3 0.3 C04 A:V6116 2.6 59.4 0.7 F12 A:V6116 2.6 64.9 0.3 C A:LYS15 2.8 28.6 1.0 CB A:LYS15 2.8 33.4 1.0 C13 A:V6116 2.9 59.9 0.7 C05 A:V6116 2.9 64.4 0.7 C03 A:V6116 2.9 47.8 0.3 CA A:V6116 3.0 38.3 0.3 CA A:V6116 3.0 38.5 0.7 C03 A:V6116 3.0 48.7 0.7 C A:LEU12 3.0 32.5 1.0 CA A:LYS15 3.1 32.9 1.0 N A:LYS15 3.4 23.3 1.0 C11 A:V6116 3.5 67.4 0.7 F06 A:V6116 3.5 66.7 0.7 F14 A:V6116 3.5 54.3 0.7 C07 A:V6116 3.5 66.2 0.7 CA A:LEU12 3.5 34.3 1.0 C09 A:V6116 3.5 67.8 0.3 C05 A:V6116 3.6 64.2 0.3 O A:LYS15 3.7 23.4 1.0 C09 A:V6116 3.7 69.5 0.7 C07 A:V6116 4.0 65.8 0.3 CG A:LYS15 4.1 36.0 1.0 N A:LEU13 4.2 28.6 1.0 CB A:LEU12 4.2 32.5 1.0 O A:GLU11 4.3 32.0 1.0 C A:SER14 4.3 26.1 1.0 C A:LEU13 4.4 37.4 1.0 F12 A:V6116 4.4 69.3 0.7 C A:V6116 4.4 24.9 1.0 CD A:LYS15 4.4 40.8 1.0 F08 A:V6116 4.5 65.7 0.7 O A:LEU13 4.5 35.7 1.0 CD2 A:LEU12 4.5 34.8 1.0 CA A:LEU13 4.6 31.0 1.0 F06 A:V6116 4.7 68.9 0.3 N A:SER14 4.7 30.8 1.0 CB B:ALA16 4.7 39.7 1.0 N A:LEU12 4.7 35.5 1.0 CD1 A:LEU19 4.8 35.1 0.4 N A:TYR17 4.9 22.2 1.0 O A:SER14 4.9 33.2 1.0 C A:GLU11 5.0 39.9 1.0

Fluorine binding site 8 out of 8 in the GCN4-P1 Peptide Trimer with Tetrafluoroiodophenylalanine Residue at Position 16 (Tfi-F16)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of GCN4-P1 Peptide Trimer with Tetrafluoroiodophenylalanine Residue at Position 16 (Tfi-F16) within 5.0Å range: probe atom residue distance (Å) B Occ A:F16 b:54.3 occ:0.73 F14 A:V6116 0.0 54.3 0.7 C13 A:V6116 1.4 59.9 0.7 CD1 A:LEU19 2.1 35.1 0.4 C11 A:V6116 2.3 67.4 0.7 C04 A:V6116 2.4 59.4 0.7 F12 A:V6116 2.7 69.3 0.7 CA A:V6116 2.8 38.5 0.7 CA A:V6116 2.9 38.3 0.3 CG A:LEU19 3.1 31.7 0.4 C03 A:V6116 3.1 48.7 0.7 C04 A:V6116 3.1 59.3 0.3 C13 A:V6116 3.1 59.0 0.3 CB A:LEU19 3.1 26.9 0.4 CB A:LEU19 3.2 27.0 0.6 O A:LYS15 3.3 23.4 1.0 CD1 A:LEU19 3.4 34.9 0.6 CG A:LEU19 3.4 31.7 0.6 N A:V6116 3.4 30.8 1.0 CD1 C:LEU19 3.4 45.7 1.0 F14 A:V6116 3.5 47.1 0.3 C05 A:V6116 3.5 64.2 0.3 C03 A:V6116 3.5 47.8 0.3 C A:LYS15 3.6 28.6 1.0 C11 A:V6116 3.6 64.7 0.3 C09 A:V6116 3.6 69.5 0.7 C05 A:V6116 3.7 64.4 0.7 C A:V6116 3.9 24.9 1.0 C07 A:V6116 3.9 65.8 0.3 C09 A:V6116 4.0 67.8 0.3 O A:V6116 4.0 26.3 1.0 C07 A:V6116 4.1 66.2 0.7 F06 A:V6116 4.2 68.9 0.3 F12 A:V6116 4.3 64.9 0.3 CD2 A:LEU19 4.4 32.1 0.4 CA A:LEU19 4.5 21.4 0.4 CA A:LEU19 4.5 20.4 0.6 N A:LEU19 4.7 20.5 1.0 CB A:LYS15 4.7 33.4 1.0 CA A:LYS15 4.7 32.9 1.0 F06 A:V6116 4.8 66.7 0.7 F08 A:V6116 4.9 64.7 0.3 CD1 B:LEU19 4.9 39.9 1.0 CD2 A:LEU19 4.9 31.0 0.6 CG C:LEU19 4.9 38.5 1.0

R.K.Rowe Hartje, M.Ferrero, G.Cavallo, P.Metrangolo, A.Ho, R.Czarny, P.S.Ho. Engineering Specific Protein-Protein Interactions Through Halogen and Hydrogen Bonds To Be Published.