Iodine 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
Fluorine	(F)	8 atoms

The binding sites of Iodine 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 Iodine atom.
In total 2 binding sites of Iodine where determined in the GCN4-P1 Peptide Trimer with Tetrafluoroiodophenylalanine Residue at Position 16 (Tfi-F16), PDB code: 6xnf:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the GCN4-P1 Peptide Trimer with Tetrafluoroiodophenylalanine Residue at Position 16 (Tfi-F16)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I 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:I16 b:79.8 occ:0.30 I10 A:V6116 0.0 79.8 0.3 I10 A:V6116 0.9 74.5 0.3 C09 A:V6116 2.0 69.5 0.7 C09 A:V6116 2.1 67.8 0.3 F08 A:V6116 2.4 65.7 0.7 C07 A:V6116 2.5 66.2 0.7 C11 A:V6116 3.0 64.7 0.3 C07 A:V6116 3.1 65.8 0.3 O B:LEU12 3.1 29.7 1.0 F12 A:V6116 3.2 64.9 0.3 C11 A:V6116 3.2 67.4 0.7 F08 A:V6116 3.3 64.7 0.3 C B:LEU12 3.6 31.7 1.0 F12 A:V6116 3.7 69.3 0.7 CD2 B:LEU12 3.7 49.9 1.0 CB B:LEU12 3.7 30.2 1.0 CA B:LEU12 3.7 34.7 1.0 C05 A:V6116 3.9 64.4 0.7 N B:ALA16 4.1 46.2 1.0 CB B:ALA16 4.2 39.7 1.0 CB C:ALA16 4.2 31.1 1.0 CG B:LEU12 4.2 42.1 1.0 CD B:LYS15 4.2 66.2 1.0 C13 A:V6116 4.3 59.0 0.3 C05 A:V6116 4.4 64.2 0.3 CD2 A:LEU12 4.4 34.8 1.0 C13 A:V6116 4.4 59.9 0.7 CA B:ALA16 4.4 44.8 1.0 CB B:LYS15 4.4 54.8 1.0 CG B:LYS15 4.5 61.8 1.0 N B:LEU13 4.7 29.3 1.0 C04 A:V6116 4.7 59.4 0.7 CD1 B:LEU12 4.7 33.8 1.0 C B:LYS15 4.7 51.8 1.0 F06 A:V6116 4.8 66.7 0.7 C04 A:V6116 4.9 59.3 0.3 O C:LEU12 5.0 33.0 1.0

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


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I 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:I16 b:74.5 occ:0.30 I10 A:V6116 0.0 74.5 0.3 I10 A:V6116 0.9 79.8 0.3 C09 A:V6116 2.1 69.5 0.7 C09 A:V6116 2.5 67.8 0.3 O B:LEU12 3.0 29.7 1.0 C11 A:V6116 3.0 67.4 0.7 C07 A:V6116 3.1 66.2 0.7 F12 A:V6116 3.1 69.3 0.7 F08 A:V6116 3.2 65.7 0.7 C11 A:V6116 3.3 64.7 0.3 N B:ALA16 3.3 46.2 1.0 F12 A:V6116 3.3 64.9 0.3 C07 A:V6116 3.5 65.8 0.3 CA B:ALA16 3.6 44.8 1.0 CB B:ALA16 3.7 39.7 1.0 F08 A:V6116 3.7 64.7 0.3 C B:LEU12 3.8 31.7 1.0 CD B:LYS15 3.8 66.2 1.0 CB B:LYS15 3.8 54.8 1.0 CG B:LYS15 3.9 61.8 1.0 C B:LYS15 3.9 51.8 1.0 CA B:LEU12 4.1 34.7 1.0 CB C:ALA16 4.3 31.1 1.0 CD2 B:LEU12 4.3 49.9 1.0 C13 A:V6116 4.3 59.9 0.7 C05 A:V6116 4.3 64.4 0.7 CB B:LEU12 4.4 30.2 1.0 CA B:LYS15 4.4 51.5 1.0 C13 A:V6116 4.6 59.0 0.3 O B:LYS15 4.6 46.8 1.0 CD1 B:LEU19 4.7 39.9 1.0 C05 A:V6116 4.7 64.2 0.3 N B:LYS15 4.8 48.3 1.0 N B:LEU13 4.9 29.3 1.0 C04 A:V6116 4.9 59.4 0.7 CD2 A:LEU12 4.9 34.8 1.0 CG B:LEU12 5.0 42.1 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.