Chlorine 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:

Fluorine

(F)

1 atom

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was determined in the Alpha-Esterase-7 in Complex with 3-Chloro-4-[(2-Fluorophenyl) Methoxy]Phenylborinic Acid, PDB code: 5tyk:

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl601 b:35.8 occ:0.75 CL A:7N4601 0.0 35.8 0.8 C17 A:7N4601 1.8 28.6 0.8 C19 A:7N4601 2.7 27.3 0.8 C07 A:7N4601 2.8 27.6 0.8 O08 A:7N4601 3.2 35.2 0.8 CE A:MET308 3.4 25.4 0.5 SD A:MET308 3.4 24.7 0.5 CZ A:PHE355 3.6 27.6 1.0 CD1 A:TRP251 3.8 19.0 1.0 C04 A:7N4601 4.0 24.9 0.8 CE A:MET308 4.0 25.5 0.5 CG A:TRP251 4.0 20.2 1.0 NE1 A:TRP251 4.0 19.1 1.0 CZ A:PHE421 4.1 17.0 1.0 C06 A:7N4601 4.1 28.5 0.8 CE1 A:PHE355 4.1 35.8 1.0 CD1 A:TYR420 4.2 18.6 1.0 CG A:TYR420 4.3 15.5 1.0 CD2 A:TRP251 4.4 16.8 1.0 CE2 A:TRP251 4.4 16.6 1.0 CB A:TYR420 4.5 15.7 1.0 C09 A:7N4601 4.5 35.6 0.8 CB A:TRP251 4.6 18.4 1.0 C05 A:7N4601 4.6 27.3 0.8 CE2 A:PHE355 4.6 24.9 1.0 CE1 A:TYR420 4.7 23.0 1.0 CE2 A:PHE421 4.7 16.9 1.0 CE1 A:PHE421 4.7 14.7 1.0 CD2 A:TYR420 4.9 18.3 1.0

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