Bromine in PDB 7lhp: Crystal Structure of Ecdsba in A Complex with Methyl 2-(6-Bromo-2- Phenylbenzofuran-3-Yl)Acetate

The structure of Crystal Structure of Ecdsba in A Complex with Methyl 2-(6-Bromo-2- Phenylbenzofuran-3-Yl)Acetate, PDB code: 7lhp was solved by O.V.Ilyichova, M.J.Scanlon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.32 / 1.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	118.211, 63.803, 74.767, 90, 125.71, 90
R / Rfree (%)	17.9 / 22.5

The structure of Crystal Structure of Ecdsba in A Complex with Methyl 2-(6-Bromo-2- Phenylbenzofuran-3-Yl)Acetate also contains other interesting chemical elements:

Copper

(Cu)

1 atom

The binding sites of Bromine atom in the Crystal Structure of Ecdsba in A Complex with Methyl 2-(6-Bromo-2- Phenylbenzofuran-3-Yl)Acetate (pdb code 7lhp). 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 Crystal Structure of Ecdsba in A Complex with Methyl 2-(6-Bromo-2- Phenylbenzofuran-3-Yl)Acetate, PDB code: 7lhp:

Bromine binding site 1 out of 1 in the Crystal Structure of Ecdsba in A Complex with Methyl 2-(6-Bromo-2- Phenylbenzofuran-3-Yl)Acetate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Ecdsba in A Complex with Methyl 2-(6-Bromo-2- Phenylbenzofuran-3-Yl)Acetate within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:49.8 occ:1.00 BR A:Y1G201 0.0 49.8 1.0 C A:Y1G201 1.9 39.3 1.0 C15 A:Y1G201 2.8 36.1 1.0 C1 A:Y1G201 2.8 42.4 1.0 OE1 A:GLN35 3.5 31.5 0.5 SD A:MET171 3.7 43.2 1.0 CE1 B:PHE29 3.7 29.0 1.0 OE1 A:GLN35 3.8 30.4 0.5 CB A:GLN35 3.8 27.9 0.5 CB A:GLN35 3.8 27.9 0.5 CD1 A:LEU40 4.0 25.8 1.0 CG A:GLN35 4.0 30.1 0.5 CD2 A:LEU40 4.0 31.5 1.0 CG A:LEU40 4.1 25.9 1.0 CD A:GLN35 4.1 31.2 0.5 C14 A:Y1G201 4.1 35.4 1.0 CD1 B:PHE29 4.1 28.6 1.0 C2 A:Y1G201 4.1 46.9 1.0 CG1 A:VAL39 4.2 27.5 1.0 CG A:GLN35 4.3 28.7 0.5 CD A:GLN35 4.3 29.4 0.5 CA B:GLY65 4.4 43.6 1.0 CZ B:PHE29 4.6 28.6 1.0 CB A:VAL39 4.6 29.3 1.0 C3 A:Y1G201 4.7 43.1 1.0 O B:HOH303 4.8 45.3 1.0 CE A:MET171 4.9 35.7 1.0 CA A:GLN35 5.0 24.1 0.5 CA A:GLN35 5.0 24.0 0.5 NE2 A:GLN35 5.0 34.7 0.5 CG A:MET171 5.0 34.0 1.0

L.F.Duncan, G.Wang, O.V.Ilyichova, R.Dhouib, M.Totsika, M.J.Scanlon, B.Heras, B.M.Abbott. Elaboration of A Benzofuran Scaffold and Evaluation of Binding Affinity and Inhibition of Escherichia Coli Dsba: A Fragment-Based Drug Design Approach to Novel Antivirulence Compounds Bioorg.Med.Chem. 2021.
ISSN: ESSN 1464-3391
DOI: 10.1016/J.BMC.2021.116315