8CXE
Crystal Structure of EcDsbA in a complex with 1H-imidazole
Summary for 8CXE
| Entry DOI | 10.2210/pdb8cxe/pdb |
| Descriptor | Thiol:disulfide interchange protein DsbA, IMIDAZOLE (3 entities in total) |
| Functional Keywords | disulfide oxidoreductase, redox protein, microfrag screening, fbdd, fragment, oxidoreductase |
| Biological source | Escherichia coli K-12 |
| Total number of polymer chains | 2 |
| Total formula weight | 42931.82 |
| Authors | Whitehouse, R.L.,Ilyichova, O.V.,Taylor, A.J. (deposition date: 2022-05-20, release date: 2022-12-07, Last modification date: 2024-10-30) |
| Primary citation | Whitehouse, R.L.,Alwan, W.S.,Ilyichova, O.V.,Taylor, A.J.,Chandrashekaran, I.R.,Mohanty, B.,Doak, B.C.,Scanlon, M.J. Fragment screening libraries for the identification of protein hot spots and their minimal binding pharmacophores. Rsc Med Chem, 14:135-143, 2023 Cited by PubMed Abstract: Fragment-based drug design relies heavily on structural information for the elaboration and optimisation of hits. The ability to identify neighbouring binding hot spots, energetically favourable interactions and conserved binding motifs in protein structures through X-ray crystallography can inform the evolution of fragments into lead-like compounds through structure-based design. The composition of fragment libraries can be designed and curated to fit this purpose and herein, we describe and compare screening libraries containing compounds comprising between 2 and 18 heavy atoms. We evaluate the properties of the compounds in these libraries and assess their ability to probe protein surfaces for binding hot spots. PubMed: 36760747DOI: 10.1039/d2md00253a PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.47 Å) |
Structure validation
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