Bromine in PDB 5tyj: Alpha-Esterase-7 in Complex with (3-Bromo-5-Phenoxylphenyl)Boronic Acid

The structure of Alpha-Esterase-7 in Complex with (3-Bromo-5-Phenoxylphenyl)Boronic Acid, PDB code: 5tyj 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)	42.26 / 1.75
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	48.582, 102.449, 224.353, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 24.1

The binding sites of Bromine atom in the Alpha-Esterase-7 in Complex with (3-Bromo-5-Phenoxylphenyl)Boronic Acid (pdb code 5tyj). 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-Phenoxylphenyl)Boronic Acid, PDB code: 5tyj:

Bromine binding site 1 out of 1 in the Alpha-Esterase-7 in Complex with (3-Bromo-5-Phenoxylphenyl)Boronic 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-Phenoxylphenyl)Boronic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Br601 b:34.4 occ:0.75 BR A:7ND601 0.0 34.4 0.8 C02 A:7ND601 1.9 22.9 0.8 C03 A:7ND601 2.8 25.7 0.8 C18 A:7ND601 2.9 27.4 0.8 CD1 A:TYR420 3.5 26.0 1.0 CE1 A:TYR420 4.0 26.1 1.0 CG A:TYR420 4.0 23.0 1.0 CG A:TRP251 4.0 27.8 1.0 CD1 A:TRP251 4.0 28.8 1.0 CZ A:PHE355 4.1 35.1 1.0 CD2 A:TRP251 4.1 26.4 1.0 C04 A:7ND601 4.1 24.9 0.8 NE1 A:TRP251 4.1 25.5 1.0 CZ A:PHE421 4.2 23.8 1.0 CE2 A:TRP251 4.2 26.1 1.0 C10 A:7ND601 4.2 25.4 0.8 CB A:TYR420 4.3 23.7 1.0 O A:HOH824 4.5 26.8 1.0 CB A:TRP251 4.6 28.9 1.0 C09 A:7ND601 4.7 24.2 0.8 CE1 A:PHE355 4.7 36.0 1.0 CE1 A:PHE421 4.7 23.7 1.0 CE3 A:TRP251 4.7 31.1 1.0 CG A:MET308 4.8 32.4 1.0 CZ A:TYR420 4.8 31.7 1.0 SD A:MET308 4.8 47.8 1.0 CD2 A:TYR420 4.8 26.1 1.0 CZ2 A:TRP251 4.8 29.3 1.0 CE2 A:PHE421 4.9 20.3 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