6PG1

Crystal Structure of EcDsbA in a complex with unpurified reaction product F1 (methylpiperazinone 6)

Summary for 6PG1

Entry DOI	10.2210/pdb6pg1/pdb
Related	6PC9
Descriptor	Thiol:disulfide interchange protein DsbA, 2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile, COPPER (II) ION, ... (5 entities in total)
Functional Keywords	disulfide oxidoreductase, redox protein, oxidoreductase-inhibitor complex, refilx, oxidoreductase, oxidoreductase/inhibitor
Biological source	Escherichia coli (strain K12)
Total number of polymer chains	2
Total formula weight	42799.07
Authors	Ilyichova, O.V.,Bentley, M.,Doak, B.,Scanlon, M.J. (deposition date: 2019-06-23, release date: 2020-07-01, Last modification date: 2023-10-11)
Primary citation	Bentley, 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 (REFiL X ). 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 (2.01 Å)

Structure validation