Bromine in PDB 5typ: Alpha-Esterase-7 in Complex with (3-Bromo-4-Methylphenyl)Boronic Acid

The structure of Alpha-Esterase-7 in Complex with (3-Bromo-4-Methylphenyl)Boronic Acid, PDB code: 5typ 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)	37.72 / 1.88
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	48.464, 101.796, 224.651, 90.00, 90.00, 90.00
R / Rfree (%)	22 / 28.3

The binding sites of Bromine atom in the Alpha-Esterase-7 in Complex with (3-Bromo-4-Methylphenyl)Boronic Acid (pdb code 5typ). 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-4-Methylphenyl)Boronic Acid, PDB code: 5typ:

Bromine binding site 1 out of 1 in the Alpha-Esterase-7 in Complex with (3-Bromo-4-Methylphenyl)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-4-Methylphenyl)Boronic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Br601 b:62.0 occ:0.65 BR A:7NJ601 0.0 62.0 0.7 C02 A:7NJ601 1.9 34.2 0.7 C03 A:7NJ601 2.8 37.1 0.7 C11 A:7NJ601 2.9 34.4 0.7 SD A:MET308 3.2 63.0 1.0 C12 A:7NJ601 3.3 37.5 0.7 CE2 A:PHE354 4.0 33.8 1.0 C04 A:7NJ601 4.1 33.4 0.7 CE A:MET308 4.1 50.7 1.0 C10 A:7NJ601 4.2 36.5 0.7 CZ A:PHE309 4.2 27.4 1.0 CE1 A:PHE355 4.3 41.7 1.0 CD2 A:PHE354 4.6 33.8 1.0 CG A:MET308 4.6 37.8 1.0 CZ A:PHE355 4.7 35.7 1.0 C09 A:7NJ601 4.7 32.9 0.7 CE1 A:PHE309 5.0 27.6 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