Fluorine in PDB 3ies: Firefly Luciferase Inhibitor Complex

All present enzymatic activity of Firefly Luciferase Inhibitor Complex:
1.13.12.7;

The structure of Firefly Luciferase Inhibitor Complex, PDB code: 3ies was solved by S.Lovell, K.P.Battaile, D.S.Auld, N.Thorne, W.A.Lea, D.J.Maloney, M.Shen, G.Raj, C.J.Thomas, A.Simeonov, R.P.Hanzlik, J.Inglese, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.00
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	83.654, 83.654, 97.100, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 21.8

The binding sites of Fluorine atom in the Firefly Luciferase Inhibitor Complex (pdb code 3ies). 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 Firefly Luciferase Inhibitor Complex, PDB code: 3ies:

Fluorine binding site 1 out of 1 in the Firefly Luciferase Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Firefly Luciferase Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F552 b:20.8 occ:1.00 F43 A:M24552 0.0 20.8 1.0 C42 A:M24552 1.3 20.7 1.0 C37 A:M24552 2.3 22.3 1.0 C41 A:M24552 2.4 20.8 1.0 N36 A:M24552 2.5 24.2 1.0 C35 A:M24552 2.6 23.9 1.0 OG A:SER347 3.3 16.1 1.0 O A:HOH615 3.4 23.1 1.0 CB A:ALA348 3.5 16.2 1.0 C38 A:M24552 3.6 21.9 1.0 C40 A:M24552 3.6 21.7 1.0 N A:ALA348 3.8 15.6 1.0 C32 A:M24552 3.8 23.4 1.0 CG2 A:THR251 3.9 13.9 1.0 O34 A:M24552 3.9 27.6 1.0 C39 A:M24552 4.1 22.5 1.0 NH1 A:ARG218 4.1 18.8 1.0 CA A:ALA348 4.3 15.9 1.0 CZ A:ARG218 4.3 18.0 1.0 NH2 A:ARG218 4.3 19.0 1.0 N33 A:M24552 4.5 26.2 1.0 CD1 A:PHE247 4.6 17.1 1.0 CB A:SER347 4.6 15.8 1.0 C29 A:M24552 4.7 20.1 1.0 CE1 A:PHE247 4.7 18.5 1.0 C30 A:M24552 4.8 21.7 1.0 C A:SER347 4.8 16.3 1.0 CD1 A:ILE351 5.0 20.8 1.0 NE A:ARG218 5.0 15.4 1.0 CA A:SER347 5.0 16.0 1.0

D.S.Auld, S.Lovell, N.Thorne, W.A.Lea, D.J.Maloney, M.Shen, G.Rai, K.P.Battaile, C.J.Thomas, A.Simeonov, R.P.Hanzlik, J.Inglese. Molecular Basis For the High-Affinity Binding and Stabilization of Firefly Luciferase By PTC124. Proc.Natl.Acad.Sci.Usa V. 107 4878 2010.
ISSN: ISSN 0027-8424
PubMed: 20194791
DOI: 10.1073/PNAS.0909141107