6XT3

Crystal structure of E.coli DsbA in complex with 3-(3-(carboxymethyl)-6-(3-methoxyphenyl)benzofuran-2-yl)benzoic acid

Summary for 6XT3

Entry DOI	10.2210/pdb6xt3/pdb
Descriptor	Thiol:disulfide interchange protein DsbA, 3-[3-(carboxymethyl)-6-(3-methoxyphenyl)-1-benzofuran-2-yl]benzoic acid, COPPER (II) ION, ... (4 entities in total)
Functional Keywords	inhibitor, complex, disulfide oxidoreductase, fragments, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase, oxidoreductase-inhibitor complex, oxidoreductase/inhibitor
Biological source	Escherichia coli (strain K12)
Total number of polymer chains	2
Total formula weight	42775.99
Authors	Wang, G.,Heras, B. (deposition date: 2020-07-17, release date: 2021-08-11, Last modification date: 2023-10-18)
Primary citation	Duncan, L.F.,Wang, G.,Ilyichova, O.V.,Dhouib, R.,Totsika, M.,Scanlon, M.J.,Heras, B.,Abbott, B.M. 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., 45:116315-116315, 2021 Cited by PubMed: 34364222 DOI: 10.1016/j.bmc.2021.116315 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.99 Å)

Structure validation