Fluorine in PDB 1j4r: FK506 Binding Protein Complexed with Fkb-001

All present enzymatic activity of FK506 Binding Protein Complexed with Fkb-001:
5.2.1.8;

The structure of FK506 Binding Protein Complexed with Fkb-001, PDB code: 1j4r was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 1.80
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	56.000, 56.000, 78.400, 90.00, 90.00, 120.00
R / Rfree (%)	20.5 / 24.9

The binding sites of Fluorine atom in the FK506 Binding Protein Complexed with Fkb-001 (pdb code 1j4r). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the FK506 Binding Protein Complexed with Fkb-001, PDB code: 1j4r:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the FK506 Binding Protein Complexed with Fkb-001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of FK506 Binding Protein Complexed with Fkb-001 within 5.0Å range: probe atom residue distance (Å) B Occ A:F108 b:10.7 occ:1.00 F10 A:001108 0.0 10.7 1.0 C10 A:001108 1.4 12.9 1.0 F11 A:001108 2.2 13.3 1.0 C11 A:001108 2.3 12.1 1.0 C01 A:001108 2.4 13.0 1.0 C02 A:001108 2.8 13.5 1.0 N12 A:001108 2.8 12.2 1.0 C12 A:001108 2.8 12.5 1.0 OH A:TYR26 3.2 7.2 1.0 OD2 A:ASP37 3.2 9.5 1.0 O11 A:001108 3.3 11.3 1.0 CE1 A:TYR26 3.4 5.5 1.0 CZ A:TYR26 3.7 7.0 1.0 C06 A:001108 3.7 13.9 1.0 CB A:ASP37 3.7 7.6 1.0 C13 A:001108 3.7 11.7 1.0 CG A:ASP37 3.9 9.0 1.0 CE1 A:PHE36 4.0 6.1 1.0 CE2 A:PHE99 4.1 6.7 1.0 C03 A:001108 4.2 15.0 1.0 C16 A:001108 4.2 12.1 1.0 CD1 A:PHE36 4.4 5.2 1.0 CD1 A:TYR26 4.6 5.6 1.0 CZ A:PHE99 4.6 5.0 1.0 CD1 A:ILE90 4.6 16.9 1.0 C05 A:001108 4.8 14.5 1.0 C07 A:001108 4.9 14.8 1.0 C15 A:001108 4.9 11.2 1.0 C31 A:001108 4.9 20.8 1.0 CE2 A:TYR26 4.9 7.1 1.0 C14 A:001108 4.9 11.4 1.0

Fluorine binding site 2 out of 6 in the FK506 Binding Protein Complexed with Fkb-001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of FK506 Binding Protein Complexed with Fkb-001 within 5.0Å range: probe atom residue distance (Å) B Occ A:F108 b:13.3 occ:1.00 F11 A:001108 0.0 13.3 1.0 C10 A:001108 1.3 12.9 1.0 F10 A:001108 2.2 10.7 1.0 C11 A:001108 2.3 12.1 1.0 C01 A:001108 2.3 13.0 1.0 O11 A:001108 2.5 11.3 1.0 C06 A:001108 3.0 13.9 1.0 CE1 A:PHE36 3.0 6.1 1.0 CD1 A:PHE36 3.2 5.2 1.0 C02 A:001108 3.3 13.5 1.0 CD1 A:ILE90 3.3 16.9 1.0 N12 A:001108 3.5 12.2 1.0 CD1 A:ILE91 3.7 12.6 1.0 CG1 A:ILE90 4.2 14.3 1.0 CB A:ASP37 4.2 7.6 1.0 C05 A:001108 4.2 14.5 1.0 CZ A:PHE36 4.2 6.3 1.0 C12 A:001108 4.3 12.5 1.0 C03 A:001108 4.5 15.0 1.0 CG A:PHE36 4.5 5.7 1.0 CG1 A:ILE91 4.6 9.6 1.0 CZ A:PHE99 4.6 5.0 1.0 OH A:TYR82 4.6 10.1 1.0 CE2 A:PHE99 4.7 6.7 1.0 OD2 A:ASP37 4.7 9.5 1.0 C16 A:001108 4.7 12.1 1.0 C04 A:001108 4.8 15.1 1.0 CG A:ASP37 4.9 9.0 1.0

Fluorine binding site 3 out of 6 in the FK506 Binding Protein Complexed with Fkb-001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of FK506 Binding Protein Complexed with Fkb-001 within 5.0Å range: probe atom residue distance (Å) B Occ B:F109 b:13.0 occ:1.00 F10 B:001109 0.0 13.0 1.0 C10 B:001109 1.4 15.4 1.0 F11 B:001109 2.2 14.2 1.0 C01 B:001109 2.3 16.9 1.0 C11 B:001109 2.3 13.4 1.0 C02 B:001109 2.7 18.4 1.0 C12 B:001109 2.8 10.6 1.0 N12 B:001109 2.8 12.0 1.0 O11 B:001109 3.4 13.5 1.0 OH B:TYR26 3.4 10.6 1.0 OD2 B:ASP37 3.4 6.6 1.0 CE1 B:TYR26 3.5 9.9 1.0 C06 B:001109 3.6 17.6 1.0 C13 B:001109 3.7 9.9 1.0 CB B:ASP37 3.7 9.4 1.0 CZ B:TYR26 3.8 10.2 1.0 CE2 B:PHE99 3.9 7.3 1.0 CE1 B:PHE36 3.9 9.5 1.0 CG B:ASP37 4.0 8.9 1.0 C03 B:001109 4.1 19.7 1.0 C16 B:001109 4.3 12.1 1.0 CZ B:PHE99 4.3 7.6 1.0 CD1 B:PHE36 4.4 9.4 1.0 CD1 B:TYR26 4.6 11.0 1.0 C31 B:001109 4.7 24.4 1.0 C05 B:001109 4.8 18.4 1.0 C14 B:001109 4.9 10.4 1.0 C15 B:001109 4.9 11.4 1.0 O03 B:001109 5.0 21.0 1.0 C04 B:001109 5.0 19.4 1.0

Fluorine binding site 4 out of 6 in the FK506 Binding Protein Complexed with Fkb-001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of FK506 Binding Protein Complexed with Fkb-001 within 5.0Å range: probe atom residue distance (Å) B Occ B:F109 b:14.2 occ:1.00 F11 B:001109 0.0 14.2 1.0 C10 B:001109 1.3 15.4 1.0 F10 B:001109 2.2 13.0 1.0 C01 B:001109 2.2 16.9 1.0 C11 B:001109 2.3 13.4 1.0 O11 B:001109 2.5 13.5 1.0 C06 B:001109 2.9 17.6 1.0 CE1 B:PHE36 2.9 9.5 1.0 CD1 B:PHE36 3.2 9.4 1.0 C02 B:001109 3.3 18.4 1.0 N12 B:001109 3.5 12.0 1.0 CD1 B:ILE90 4.0 19.4 1.0 CD1 B:ILE91 4.0 6.7 1.0 CZ B:PHE36 4.1 10.5 1.0 C05 B:001109 4.1 18.4 1.0 C12 B:001109 4.3 10.6 1.0 CZ B:PHE99 4.3 7.6 1.0 CB B:ASP37 4.4 9.4 1.0 C03 B:001109 4.4 19.7 1.0 OH B:TYR82 4.5 7.8 1.0 CG1 B:ILE90 4.5 16.9 1.0 CE2 B:PHE99 4.5 7.3 1.0 CG B:PHE36 4.5 8.8 1.0 CG1 B:ILE91 4.7 7.1 1.0 C16 B:001109 4.8 12.1 1.0 C04 B:001109 4.8 19.4 1.0 CE2 B:TYR82 4.9 5.9 1.0 OD2 B:ASP37 5.0 6.6 1.0

Fluorine binding site 5 out of 6 in the FK506 Binding Protein Complexed with Fkb-001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of FK506 Binding Protein Complexed with Fkb-001 within 5.0Å range: probe atom residue distance (Å) B Occ D:F109 b:10.9 occ:1.00 F10 D:001109 0.0 10.9 1.0 C10 D:001109 1.3 12.6 1.0 F11 D:001109 2.2 14.1 1.0 C01 D:001109 2.3 14.0 1.0 C11 D:001109 2.3 10.4 1.0 C02 D:001109 2.7 15.0 1.0 C12 D:001109 2.8 9.3 1.0 N12 D:001109 2.8 9.2 1.0 OH D:TYR26 3.1 7.4 1.0 O11 D:001109 3.3 9.5 1.0 OD2 D:ASP37 3.4 9.7 1.0 CE1 D:TYR26 3.5 7.9 1.0 C13 D:001109 3.6 9.1 1.0 C06 D:001109 3.6 14.4 1.0 CZ D:TYR26 3.6 7.1 1.0 CE2 D:PHE99 4.0 7.2 1.0 CB D:ASP37 4.0 10.0 1.0 C03 D:001109 4.1 16.4 1.0 CG D:ASP37 4.1 9.9 1.0 CE1 D:PHE36 4.2 8.8 1.0 C16 D:001109 4.3 9.5 1.0 CZ D:PHE99 4.4 7.0 1.0 CD1 D:PHE36 4.6 9.2 1.0 CD1 D:TYR26 4.7 7.4 1.0 C05 D:001109 4.8 15.3 1.0 CD1 D:ILE90 4.8 18.4 1.0 C14 D:001109 4.8 8.7 1.0 CE2 D:TYR26 4.9 8.8 1.0 C15 D:001109 4.9 9.4 1.0 C07 D:001109 4.9 17.2 1.0 C04 D:001109 5.0 16.9 1.0 O03 D:001109 5.0 17.0 1.0 C31 D:001109 5.0 17.9 1.0

Fluorine binding site 6 out of 6 in the FK506 Binding Protein Complexed with Fkb-001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of FK506 Binding Protein Complexed with Fkb-001 within 5.0Å range: probe atom residue distance (Å) B Occ D:F109 b:14.1 occ:1.00 F11 D:001109 0.0 14.1 1.0 C10 D:001109 1.4 12.6 1.0 F10 D:001109 2.2 10.9 1.0 C01 D:001109 2.3 14.0 1.0 C11 D:001109 2.3 10.4 1.0 O11 D:001109 2.5 9.5 1.0 C06 D:001109 3.0 14.4 1.0 CE1 D:PHE36 3.1 8.8 1.0 C02 D:001109 3.3 15.0 1.0 CD1 D:PHE36 3.4 9.2 1.0 N12 D:001109 3.6 9.2 1.0 CD1 D:ILE90 3.8 18.4 1.0 CD1 D:ILE91 3.8 12.0 1.0 CZ D:PHE36 4.2 9.7 1.0 C12 D:001109 4.2 9.3 1.0 C05 D:001109 4.3 15.3 1.0 CG1 D:ILE90 4.3 17.1 1.0 CZ D:PHE99 4.4 7.0 1.0 CG1 D:ILE91 4.4 13.3 1.0 C03 D:001109 4.5 16.4 1.0 CB D:ASP37 4.5 10.0 1.0 CE2 D:PHE99 4.5 7.2 1.0 OH D:TYR82 4.5 8.5 1.0 CG D:PHE36 4.7 10.3 1.0 C16 D:001109 4.8 9.5 1.0 OD2 D:ASP37 4.9 9.7 1.0 C04 D:001109 4.9 16.9 1.0 CE2 D:TYR82 5.0 6.9 1.0

G.M.Dubowchik, V.M.Vrudhula, B.Dasgupta, J.Ditta, T.Chen, S.Sheriff, K.Sipman, M.Witmer, J.Tredup, D.M.Vyas, T.A.Verdoorn, S.Bollini, A.Vinitsky. 2-Aryl-2,2-Difluoroacetamide FKBP12 Ligands: Synthesis and X-Ray Structural Studies. Org.Lett. V. 3 3987 2001.
ISSN: ISSN 1523-7060
PubMed: 11735566
DOI: 10.1021/OL0166909