Copper in PDB 6xsq: Crystal Structure of E.Coli Dsba in Complex with 2-(6-(3- Methoxyphenyl)-2-(4-Methoxyphenyl)Benzofuran-3-Yl)Acetic Acid

The structure of Crystal Structure of E.Coli Dsba in Complex with 2-(6-(3- Methoxyphenyl)-2-(4-Methoxyphenyl)Benzofuran-3-Yl)Acetic Acid, PDB code: 6xsq was solved by G.Wang, B.Heras, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.82 / 2.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	117.47, 63.64, 74.34, 90, 125.29, 90
R / Rfree (%)	19 / 23.8

The binding sites of Copper atom in the Crystal Structure of E.Coli Dsba in Complex with 2-(6-(3- Methoxyphenyl)-2-(4-Methoxyphenyl)Benzofuran-3-Yl)Acetic Acid (pdb code 6xsq). This binding sites where shown within 5.0 Angstroms radius around Copper atom.
In total only one binding site of Copper was determined in the Crystal Structure of E.Coli Dsba in Complex with 2-(6-(3- Methoxyphenyl)-2-(4-Methoxyphenyl)Benzofuran-3-Yl)Acetic Acid, PDB code: 6xsq:

Copper binding site 1 out of 1 in the Crystal Structure of E.Coli Dsba in Complex with 2-(6-(3- Methoxyphenyl)-2-(4-Methoxyphenyl)Benzofuran-3-Yl)Acetic Acid


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 1 of Crystal Structure of E.Coli Dsba in Complex with 2-(6-(3- Methoxyphenyl)-2-(4-Methoxyphenyl)Benzofuran-3-Yl)Acetic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cu201 b:46.0 occ:1.00 OE2 B:GLU4 2.0 48.5 1.0 O B:ALA1 2.2 42.2 1.0 N B:ALA1 2.6 44.8 1.0 C B:ALA1 3.0 40.4 1.0 CD B:GLU4 3.1 51.1 1.0 CA B:ALA1 3.1 43.3 1.0 CB B:ALA1 3.4 44.5 1.0 CG B:GLU4 3.5 48.0 1.0 O B:HOH332 3.8 33.9 1.0 OE1 B:GLU4 4.2 53.5 1.0 N B:GLN2 4.3 39.1 1.0 CA B:GLN2 4.9 37.3 1.0 CB B:GLU4 5.0 40.5 1.0 C B:GLN2 5.0 38.2 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