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6PC9

Crystal Structure of EcDsbA in a complex with purified methylpiperazinone 6

Summary for 6PC9
Entry DOI10.2210/pdb6pc9/pdb
DescriptorThiol:disulfide interchange protein DsbA, 2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile, TRIETHYLENE GLYCOL, ... (4 entities in total)
Functional Keywordsdisulfide oxidoreductase, redox protein, oxidoreductase-inhibitor complex, refilx, oxidoreductase, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
Biological sourceEscherichia coli (strain K12)
Total number of polymer chains2
Total formula weight42823.63
Authors
Ilyichova, O.V.,Bentley, M.,Doak, B.,Scanlon, M.J. (deposition date: 2019-06-17, release date: 2020-05-20, Last modification date: 2023-10-11)
Primary citationBentley, M.R.,Ilyichova, O.V.,Wang, G.,Williams, M.L.,Sharma, G.,Alwan, W.S.,Whitehouse, R.L.,Mohanty, B.,Scammells, P.J.,Heras, B.,Martin, J.L.,Totsika, M.,Capuano, B.,Doak, B.C.,Scanlon, M.J.
Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiLX).
J.Med.Chem., 63:6863-6875, 2020
Cited by
PubMed: 32529824
DOI: 10.1021/acs.jmedchem.0c00111
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (2.3 Å)
Structure validation

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