Fluorine in PDB 4h4c: Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate

All present enzymatic activity of Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate:
1.17.1.2;

The structure of Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate, PDB code: 4h4c was solved by I.Span, W.Eisenreich, J.Jauch, A.Bacher, M.Groll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	70.360, 80.370, 111.070, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 23.2

The structure of Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate also contains other interesting chemical elements:

Iron

(Fe)

8 atoms

The binding sites of Fluorine atom in the Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate (pdb code 4h4c). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate, PDB code: 4h4c:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:31.4 occ:1.00 F2 A:10D402 0.0 31.4 1.0 C1 A:10D402 1.4 35.2 1.0 C3 A:10D402 2.3 24.5 1.0 C5 A:10D402 2.4 28.2 1.0 FE3 A:SF4401 3.1 39.6 1.0 S4 A:SF4401 3.2 19.8 1.0 O A:HOH507 3.2 33.0 1.0 O A:ALA73 3.4 15.6 1.0 C A:ALA73 3.7 14.9 1.0 C6 A:10D402 3.7 22.4 1.0 CB A:ALA73 3.8 14.2 1.0 C4 A:10D402 3.8 26.3 1.0 CD2 A:HIS74 4.0 15.2 1.0 N A:HIS74 4.0 15.7 1.0 CA A:HIS74 4.1 14.1 1.0 CA A:ALA73 4.4 14.5 1.0 CB A:CYS96 4.4 18.4 1.0 O7 A:10D402 4.5 20.2 1.0 CG A:HIS74 4.5 14.9 1.0 O15 A:10D402 4.5 17.2 1.0 CG2 A:VAL99 4.6 16.1 1.0 O9 A:10D402 4.6 16.6 1.0 NE2 A:HIS74 4.6 16.0 1.0 S1 A:SF4401 4.7 23.5 1.0 FE2 A:SF4401 4.7 22.6 1.0 CB A:HIS74 4.8 14.9 1.0 O12 A:10D402 4.8 16.8 1.0 OE2 A:GLU126 4.9 17.1 1.0 FE1 A:SF4401 4.9 23.1 1.0 P8 A:10D402 5.0 18.3 1.0

Fluorine binding site 2 out of 2 in the Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Isph in Complex with (E)-4-Fluoro-3-Methylbut-2-Enyl Diphosphate within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:32.0 occ:1.00 F2 B:10D402 0.0 32.0 1.0 C1 B:10D402 1.4 27.9 1.0 C3 B:10D402 2.3 21.7 1.0 C5 B:10D402 2.4 26.5 1.0 FE3 B:SF4401 3.2 40.8 1.0 O B:HOH802 3.2 39.3 1.0 S4 B:SF4401 3.3 22.0 1.0 O B:ALA73 3.6 16.9 1.0 CD2 B:HIS74 3.6 18.0 1.0 C6 B:10D402 3.8 20.8 1.0 C4 B:10D402 3.8 21.9 1.0 C B:ALA73 3.9 15.3 1.0 CB B:ALA73 3.9 13.6 1.0 N B:HIS74 4.1 15.1 1.0 CA B:HIS74 4.1 15.8 1.0 NE2 B:HIS74 4.3 18.5 1.0 O15 B:10D402 4.3 19.7 1.0 CG B:HIS74 4.3 16.5 1.0 O9 B:10D402 4.4 15.5 1.0 O7 B:10D402 4.4 21.2 1.0 CA B:ALA73 4.6 16.1 1.0 CG2 B:VAL99 4.6 18.5 1.0 O13 B:10D402 4.7 18.4 1.0 CB B:HIS74 4.7 15.6 1.0 CB B:CYS96 4.7 20.6 1.0 P8 B:10D402 4.7 17.2 1.0 S1 B:SF4401 4.8 22.7 1.0 FE2 B:SF4401 5.0 24.0 1.0 OE2 B:GLU126 5.0 16.9 1.0

I.Span, K.Wang, W.Wang, J.Jauch, W.Eisenreich, A.Bacher, E.Oldfield, M.Groll. Structures of Fluoro, Amino, and Thiol Inhibitors Bound to the [Fe(4) S(4) ] Protein Isph. Angew.Chem.Int.Ed.Engl. V. 52 2118 2013.
ISSN: ISSN 1433-7851
PubMed: 23307751
DOI: 10.1002/ANIE.201208469