Fluorine in PDB 5tyk: Alpha-Esterase-7 in Complex with 3-Chloro-4-[(2-Fluorophenyl) Methoxy]Phenylborinic Acid

The structure of Alpha-Esterase-7 in Complex with 3-Chloro-4-[(2-Fluorophenyl) Methoxy]Phenylborinic Acid, PDB code: 5tyk was solved by G.J.Correy, C.J.Jackson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.88 / 1.65
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	47.799, 100.792, 221.818, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 22.3

The structure of Alpha-Esterase-7 in Complex with 3-Chloro-4-[(2-Fluorophenyl) Methoxy]Phenylborinic Acid also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Alpha-Esterase-7 in Complex with 3-Chloro-4-[(2-Fluorophenyl) Methoxy]Phenylborinic Acid (pdb code 5tyk). 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 Alpha-Esterase-7 in Complex with 3-Chloro-4-[(2-Fluorophenyl) Methoxy]Phenylborinic Acid, PDB code: 5tyk:

Fluorine binding site 1 out of 1 in the Alpha-Esterase-7 in Complex with 3-Chloro-4-[(2-Fluorophenyl) Methoxy]Phenylborinic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Alpha-Esterase-7 in Complex with 3-Chloro-4-[(2-Fluorophenyl) Methoxy]Phenylborinic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:46.1 occ:0.75 F16 A:7N4601 0.0 46.1 0.8 C15 A:7N4601 1.3 44.4 0.8 C14 A:7N4601 2.3 41.6 0.8 C10 A:7N4601 2.4 38.1 0.8 O08 A:7N4601 2.6 35.2 0.8 C09 A:7N4601 2.9 35.6 0.8 CE1 A:PHE355 2.9 35.8 1.0 CD1 A:PHE355 3.1 35.7 1.0 CE2 A:PHE354 3.5 27.0 1.0 CD2 A:PHE354 3.6 27.7 1.0 C13 A:7N4601 3.6 45.9 0.8 C11 A:7N4601 3.6 40.9 0.8 C07 A:7N4601 3.6 27.6 0.8 CZ A:PHE355 3.9 27.6 1.0 C12 A:7N4601 4.1 43.6 0.8 CG1 A:ILE358 4.1 44.5 1.0 C06 A:7N4601 4.2 28.5 0.8 CG A:PHE355 4.2 24.5 1.0 CD1 A:ILE358 4.5 41.9 1.0 O A:PHE354 4.6 25.2 1.0 CZ A:PHE354 4.6 30.9 1.0 C17 A:7N4601 4.6 28.6 0.8 CG A:PHE354 4.7 22.3 1.0 CA A:PHE355 4.8 22.6 1.0 CE2 A:PHE355 4.9 24.9 1.0 CE A:MET308 4.9 25.5 0.5 CD2 A:PHE355 4.9 19.7 1.0 CE A:MET308 5.0 25.4 0.5

G.J.Correy, D.Zaidman, A.Harmelin, S.Carvalho, P.D.Mabbitt, V.Calaora, P.J.James, A.C.Kotze, C.J.Jackson, N.London. Overcoming Insecticide Resistance Through Computational Inhibitor Design. Proc.Natl.Acad.Sci.Usa V. 116 21012 2019.
ISSN: ESSN 1091-6490
PubMed: 31575743
DOI: 10.1073/PNAS.1909130116