6PC9
Crystal Structure of EcDsbA in a complex with purified methylpiperazinone 6
Summary for 6PC9
| Entry DOI | 10.2210/pdb6pc9/pdb |
| Descriptor | Thiol: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 Keywords | disulfide oxidoreductase, redox protein, oxidoreductase-inhibitor complex, refilx, oxidoreductase, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor |
| Biological source | Escherichia coli (strain K12) |
| Total number of polymer chains | 2 |
| Total formula weight | 42823.63 |
| Authors | Ilyichova, O.V.,Bentley, M.,Doak, B.,Scanlon, M.J. (deposition date: 2019-06-17, release date: 2020-05-20, Last modification date: 2024-10-23) |
| 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 (REFiLX). J.Med.Chem., 63:6863-6875, 2020 Cited by PubMed Abstract: A bottleneck in fragment-based lead development is the lack of systematic approaches to elaborate the initial fragment hits, which usually bind with low affinity to their target. Herein, we describe an analysis using X-ray crystallography of a diverse library of compounds prepared using microscale parallel synthesis. This approach yielded an 8-fold increase in affinity and detailed structural information for the resulting complex, providing an efficient and broadly applicable approach to early fragment development. PubMed: 32529824DOI: 10.1021/acs.jmedchem.0c00111 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (2.3 Å) |
Structure validation
Download full validation report
