A systematic analysis of atomic protein–ligand interactions in the PDB† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7md00381a

Near-IR absorbing donor–acceptor ligand-to-ligand charge-transfer complexes of nickel(ii)† †Electronic supplementary information (ESI) available: Complete experimental procedures, 1H, 13C and VT NMR data, complete electrochemical and solvatochromic analysis, and frontier orbital energies and atomic positions from DFT calculations. CCDC 1414822–1414824. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc02703a Click here for additional data file. Click here for additional data file.

First synthetic analogues of diphosphoinositol polyphosphates: interaction with PP-InsP5 kinase† †Electronic supplementary information (ESI) available: Data deposition: the atomic coordinates and structure factors have been deposited in the Protein Data Bank, www.pdb.org (PDB ID code 4GB4). See DOI: 10.1039/c2cc36044f Click here for additional data file.

We synthesised analogues of diphosphoinositol polyphosphates (PP-InsPs) in which the diphosphate is replaced by an α-phosphonoacetic acid (PA) ester. Structural analysis revealed that 5-PA-InsP(5) mimics 5-PP-InsP(5) binding to the kinase domain of PPIP5K2; both molecules were phosphorylated by the enzyme. PA-InsPs are promising candidates for further studies into the biology of PP-InsPs.

A systematic analysis of atomic protein-ligand interactions in the PDB.

As the protein databank (PDB) recently passed the cap of 123 456 structures, it stands more than ever as an important resource not only to analyze structural features of specific biological systems, but also to study the prevalence of structural patterns observed in a large body of unrelated structures, that may reflect rules governing protein folding or molecular recognition. Here, we compiled...

Re-evaluating the Cu K pre-edge XAS transition in complexes with covalent metal–ligand interactions† †Electronic supplementary information (ESI) available: Experimental methods; UV-vis absorption spectrum and crystallographic data for 3; fits to Cu K pre-edge XANES spectra; details of DFT, CASSCF, and MR-DDCI3 computational experiments; optimized atomic coordinates for all complexes. CCDC 1031118 and 1031119. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4sc03294b Click here for additional data file. Click here for additional data file.

Synthetic tools for studying the chemical biology of InsP8 † †Electronic supplementary information (ESI) available: Data deposition: atomic coordinates and structure factors have been deposited in the Protein Data Bank, www.pdb.org (PDB ID codes 5BYA and 5BYB). See DOI: 10.1039/c5cc05017k

a Wolfson Laboratory of Medicinal Chemistry, Department of Pharmacy and Pharmacology, University of Bath, Claverton Down, Bath, BA2 7AY, UK. b Inositol Signaling Group, Laboratory of Signal Transduction, National Institute of Environmental Health Sciences, National Institutes of Health, Research Triangle Park, North Carolina, USA. c Department of Pharmacology, University of Oxford, Mansfield Ro...