Bromine in PDB 5tyn: 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: 5tyn 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)	38.23 / 1.53
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	49.705, 101.071, 222.604, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 23.3

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 5tyn). 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: 5tyn:

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:22.5 occ:0.87 BR A:7NS601 0.0 22.5 0.9 C02 A:7NS601 1.9 12.3 0.9 C03 A:7NS601 2.8 15.7 0.9 C15 A:7NS601 2.9 13.8 0.9 SD A:MET308 3.5 18.8 0.6 CE A:MET308 3.7 19.2 0.6 CZ A:PHE355 3.8 18.0 1.0 CD1 A:TRP251 3.8 16.0 1.0 CG A:TRP251 3.8 17.6 1.0 CE A:MET308 3.9 19.3 0.4 CZ A:PHE421 4.0 14.9 1.0 NE1 A:TRP251 4.0 17.2 1.0 C04 A:7NS601 4.1 15.9 0.9 CD1 A:TYR420 4.1 21.3 1.0 CD2 A:TRP251 4.1 17.6 1.0 C09 A:7NS601 4.2 15.5 0.9 CE2 A:TRP251 4.2 18.4 1.0 CE1 A:PHE355 4.3 22.8 1.0 CB A:TRP251 4.3 15.6 1.0 CG A:TYR420 4.4 14.9 1.0 CE1 A:TYR420 4.6 21.8 1.0 CB A:TYR420 4.6 13.0 1.0 C08 A:7NS601 4.6 13.6 0.9 CE1 A:PHE421 4.7 14.5 1.0 CE2 A:PHE421 4.7 11.8 1.0 CE2 A:PHE355 4.8 21.1 1.0 CE3 A:TRP251 4.9 15.7 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