Bromine in PDB 5tym: Alpha-Esterase-7 in Complex with [3-Bromo-5-(Pyrrolidin-1-Yl) Phenyl]Borinic Acid

The structure of Alpha-Esterase-7 in Complex with [3-Bromo-5-(Pyrrolidin-1-Yl) Phenyl]Borinic Acid, PDB code: 5tym 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)	38.02 / 1.84
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	49.145, 100.789, 223.966, 90.00, 90.00, 90.00
R / Rfree (%)	22.8 / 28.7

The binding sites of Bromine atom in the Alpha-Esterase-7 in Complex with [3-Bromo-5-(Pyrrolidin-1-Yl) Phenyl]Borinic Acid (pdb code 5tym). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Alpha-Esterase-7 in Complex with [3-Bromo-5-(Pyrrolidin-1-Yl) Phenyl]Borinic Acid, PDB code: 5tym:

Bromine binding site 1 out of 1 in the Alpha-Esterase-7 in Complex with [3-Bromo-5-(Pyrrolidin-1-Yl) Phenyl]Borinic Acid


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Alpha-Esterase-7 in Complex with [3-Bromo-5-(Pyrrolidin-1-Yl) Phenyl]Borinic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Br601 b:32.8 occ:0.92 BR A:7NS601 0.0 32.8 0.9 C02 A:7NS601 1.9 29.1 0.9 C03 A:7NS601 2.8 20.5 0.9 C15 A:7NS601 2.9 24.2 0.9 CD1 A:TRP251 3.7 26.0 1.0 CG A:TRP251 3.7 21.8 1.0 CE A:MET308 3.8 29.0 1.0 CZ A:PHE355 3.8 30.4 1.0 NE1 A:TRP251 4.0 22.6 1.0 CD2 A:TRP251 4.0 20.9 1.0 C04 A:7NS601 4.1 25.5 0.9 CE2 A:TRP251 4.2 21.2 1.0 CZ A:PHE421 4.2 21.1 1.0 C09 A:7NS601 4.2 25.9 0.9 CB A:TRP251 4.3 22.1 1.0 CE1 A:PHE355 4.3 36.4 1.0 CG A:TYR420 4.4 28.6 1.0 CB A:TYR420 4.5 21.8 1.0 CD2 A:TYR420 4.6 26.2 1.0 C08 A:7NS601 4.7 17.0 0.9 CE2 A:PHE421 4.7 23.5 1.0 CE3 A:TRP251 4.8 21.1 1.0 SD A:MET308 4.8 42.0 1.0 CE2 A:PHE355 4.8 29.1 1.0 CD1 A:TYR420 4.8 24.9 1.0 CE1 A:PHE421 4.9 23.3 1.0 CG A:MET308 5.0 32.0 1.0 CZ2 A:TRP251 5.0 24.4 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