Fluorine in PDB 4e5d: 2.2A Resolution Structure of A Firefly Luciferase-Benzothiazole Inhibitor Complex

All present enzymatic activity of 2.2A Resolution Structure of A Firefly Luciferase-Benzothiazole Inhibitor Complex:
1.13.12.7;

The structure of 2.2A Resolution Structure of A Firefly Luciferase-Benzothiazole Inhibitor Complex, PDB code: 4e5d was solved by S.Lovell, K.P.Battaile, N.Throne, M.Shen, D.S.Auld, J.Inglese, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.98 / 2.20
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	83.939, 83.939, 96.976, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 23.2

The binding sites of Fluorine atom in the 2.2A Resolution Structure of A Firefly Luciferase-Benzothiazole Inhibitor Complex (pdb code 4e5d). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the 2.2A Resolution Structure of A Firefly Luciferase-Benzothiazole Inhibitor Complex, PDB code: 4e5d:

Fluorine binding site 1 out of 1 in the 2.2A Resolution Structure of A Firefly Luciferase-Benzothiazole Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 2.2A Resolution Structure of A Firefly Luciferase-Benzothiazole Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:46.3 occ:1.00 F16 A:0NJ601 0.0 46.3 1.0 C11 A:0NJ601 1.3 35.3 1.0 C10 A:0NJ601 2.3 26.5 1.0 C12 A:0NJ601 2.4 34.5 1.0 C8 A:0NJ601 2.8 29.0 1.0 S7 A:0NJ601 2.8 39.1 1.0 O A:GLY341 3.5 23.9 1.0 C15 A:0NJ601 3.6 20.1 1.0 C13 A:0NJ601 3.6 22.9 1.0 C A:GLY315 3.8 40.6 1.0 C14 A:0NJ601 4.1 20.8 1.0 CA A:GLY315 4.1 37.3 1.0 N9 A:0NJ601 4.1 25.7 1.0 C A:GLY341 4.1 21.8 1.0 O A:GLY315 4.2 46.4 1.0 N A:GLY341 4.2 23.2 1.0 CA A:GLY341 4.5 23.9 1.0 C2 A:0NJ601 4.5 25.2 1.0 CB A:PHE247 4.6 20.3 1.0 CE1 A:HIS245 4.7 26.1 1.0 CG A:PHE247 4.8 19.3 1.0 C3 A:0NJ601 4.9 18.4 1.0

N.Thorne, M.Shen, W.A.Lea, A.Simeonov, S.Lovell, D.S.Auld, J.Inglese. Firefly Luciferase in Chemical Biology: A Compendium of Inhibitors, Mechanistic Evaluation of Chemotypes, and Suggested Use As A Reporter. Chem.Biol. V. 19 1060 2012.
ISSN: ISSN 1074-5521
PubMed: 22921073
DOI: 10.1016/J.CHEMBIOL.2012.07.015