Fluorine in PDB 1mfi: Crystal Structure of Macrophage Migration Inhibitory Factor Complexed with (E)-2-Fluoro-P-Hydroxycinnamate

The structure of Crystal Structure of Macrophage Migration Inhibitory Factor Complexed with (E)-2-Fluoro-P-Hydroxycinnamate, PDB code: 1mfi was solved by A.B.Taylor, W.H.Johnson Jr., R.M.Czerwinski, C.P.Whitman, M.L.Hackert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.80
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	99.530, 99.530, 105.690, 90.00, 90.00, 120.00
R / Rfree (%)	17.8 / 22.7

The binding sites of Fluorine atom in the Crystal Structure of Macrophage Migration Inhibitory Factor Complexed with (E)-2-Fluoro-P-Hydroxycinnamate (pdb code 1mfi). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Macrophage Migration Inhibitory Factor Complexed with (E)-2-Fluoro-P-Hydroxycinnamate, PDB code: 1mfi:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Macrophage Migration Inhibitory Factor Complexed with (E)-2-Fluoro-P-Hydroxycinnamate


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 Macrophage Migration Inhibitory Factor Complexed with (E)-2-Fluoro-P-Hydroxycinnamate within 5.0Å range: probe atom residue distance (Å) B Occ A:F115 b:40.1 occ:1.00 F1 A:FHC115 0.0 40.1 1.0 C8 A:FHC115 1.4 39.5 1.0 C7 A:FHC115 2.4 35.1 1.0 C9 A:FHC115 2.5 43.0 1.0 O3 A:FHC115 2.9 37.5 1.0 O A:HOH231 3.2 35.5 1.0 CD2 A:TYR36 3.5 39.4 1.0 OH C:TYR95 3.5 31.6 1.0 O2 A:FHC115 3.5 39.6 1.0 CB A:TYR36 3.5 25.6 1.0 C1 A:FHC115 3.8 34.0 1.0 CG A:TYR36 3.9 33.8 1.0 CZ A:PHE113 3.9 50.9 1.0 O A:TYR36 4.0 26.9 1.0 CE2 A:PHE113 4.1 49.5 1.0 N A:PRO1 4.3 24.2 1.0 CZ C:TYR95 4.3 37.9 1.0 CA A:TYR36 4.4 28.0 1.0 CE2 A:TYR36 4.5 40.8 1.0 C6 A:FHC115 4.6 34.2 1.0 C A:TYR36 4.7 27.1 1.0 CE1 A:PHE113 4.7 47.8 1.0 CD A:PRO1 4.7 23.8 1.0 CE1 C:TYR95 4.7 35.0 1.0 C2 A:FHC115 4.8 29.1 1.0 CD2 A:PHE113 5.0 47.6 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Macrophage Migration Inhibitory Factor Complexed with (E)-2-Fluoro-P-Hydroxycinnamate


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 Macrophage Migration Inhibitory Factor Complexed with (E)-2-Fluoro-P-Hydroxycinnamate within 5.0Å range: probe atom residue distance (Å) B Occ B:F116 b:36.0 occ:1.00 F1 B:FHC116 0.0 36.0 1.0 C8 B:FHC116 1.4 31.5 1.0 C7 B:FHC116 2.3 29.4 1.0 C9 B:FHC116 2.5 36.1 1.0 O3 B:FHC116 2.8 29.7 1.0 CD1 B:TYR36 3.3 29.6 1.0 CB B:TYR36 3.4 29.0 1.0 O2 B:FHC116 3.5 26.1 1.0 CG B:TYR36 3.5 31.7 1.0 CZ B:PHE113 3.7 26.0 1.0 OH A:TYR95 3.7 22.3 1.0 C1 B:FHC116 3.8 23.7 1.0 N B:PRO1 4.0 21.2 1.0 CE1 B:PHE113 4.1 28.4 1.0 O B:TYR36 4.2 28.8 1.0 CE2 B:PHE113 4.2 23.1 1.0 CE1 B:TYR36 4.2 34.4 1.0 CD B:PRO1 4.4 23.9 1.0 C6 B:FHC116 4.5 25.4 1.0 CZ A:TYR95 4.5 23.9 1.0 CA B:TYR36 4.5 25.6 1.0 CD2 B:TYR36 4.6 31.3 1.0 C2 B:FHC116 4.8 18.7 1.0 C B:TYR36 4.8 25.3 1.0 CE1 A:TYR95 4.9 23.8 1.0 CD1 B:PHE113 5.0 24.9 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Macrophage Migration Inhibitory Factor Complexed with (E)-2-Fluoro-P-Hydroxycinnamate


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 Macrophage Migration Inhibitory Factor Complexed with (E)-2-Fluoro-P-Hydroxycinnamate within 5.0Å range: probe atom residue distance (Å) B Occ C:F117 b:67.3 occ:1.00 F1 C:FHC117 0.0 67.3 1.0 C8 C:FHC117 1.4 59.9 1.0 C7 C:FHC117 2.4 56.7 1.0 C9 C:FHC117 2.5 58.7 1.0 O3 C:FHC117 2.9 57.5 1.0 CB C:TYR36 3.2 47.0 1.0 O2 C:FHC117 3.5 46.2 1.0 CD1 C:TYR36 3.5 61.0 1.0 CG C:TYR36 3.5 57.1 1.0 OH B:TYR95 3.5 40.9 1.0 N C:PRO1 3.6 31.9 1.0 C1 C:FHC117 3.8 51.0 1.0 O C:TYR36 3.9 44.1 1.0 CD C:PRO1 3.9 32.3 1.0 CZ C:PHE113 4.0 51.0 1.0 CA C:TYR36 4.3 45.5 1.0 CE1 C:PHE113 4.4 50.2 1.0 C6 C:FHC117 4.5 44.3 1.0 CZ B:TYR95 4.5 37.9 1.0 CE2 C:PHE113 4.5 46.4 1.0 C C:TYR36 4.5 43.5 1.0 CE1 C:TYR36 4.6 64.7 1.0 CD2 C:TYR36 4.6 59.5 1.0 C2 C:FHC117 4.8 48.2 1.0 CE1 B:TYR95 5.0 34.3 1.0 CA C:PRO1 5.0 31.7 1.0

A.B.Taylor, W.H.Johnson Jr., R.M.Czerwinski, H.S.Li, M.L.Hackert, C.P.Whitman. Crystal Structure of Macrophage Migration Inhibitory Factor Complexed with (E)-2-Fluoro-P-Hydroxycinnamate at 1.8 A Resolution: Implications For Enzymatic Catalysis and Inhibition. Biochemistry V. 38 7444 1999.
ISSN: ISSN 0006-2960
PubMed: 10360941
DOI: 10.1021/BI9904048