Structural study of a small molecule receptor bound to dimethyllysine in lysozyme† †Electronic supplementary information (ESI) available: Fig. S1: crystals of the lysozyme-KMe2:sclx4 complex grown at different sclx4 concentrations. Fig. S2: crystals of the complex grown in the presence of chloride- and sulfate-containing salts. Fig. S3: 1D 1H NMR spectra of lysozyme-KMe2 in buffer and DMSO mixtures. Table S1: summary of crystallization conditions, data collection and refinement statistics. Movie S1: MD simulation snapshots of sclx4 binding to Lys116-Me2. See DOI: 10.1039/c4sc02383h Click here for additional data file. Click here for additional data file.

Structural study of a small molecule receptor bound to dimethyllysine in lysozyme

School of Chemistry, National University of Ireland. E-mail: [email protected] Department of Chemistry, University of Vict School of Biochemistry and Immunology, T † Electronic supplementary information lysozyme-KMe2:sclx4 complex grown at d crystals of the complex grown in sulfate-containing salts. Fig. S3: 1D H N and DMSO mixtures. Table S1: summa collection and renement statistics....

Homochiral self-assembly of biocoordination polymers: anion-triggered helicity and absolute configuration inversion† †Electronic supplementary information (ESI) available: Preparation and physical characterization data of 1P and 2M, additional structural description, UV-Vis and CD spectra (Fig. S1–S7), crystallographic refinement details for 1P and 2M (Table S1), selected bond distances and angles for 1P and 2M (Tables S2–S5), ESI(+)-MS and ESI(+)-MSMS spectra (Fig. S8–S11 and Schemes S1 and S2) and PXRD (Fig. S12). CCDC 1046609 and 1046610. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc01089f Click here for additional data file. Click here for additional data file.

Systematic re-evaluation of the bis(2-hydroxyethyl)disulfide (HEDS) assay reveals an alternative mechanism and activity of glutaredoxins† †Electronic supplementary information (ESI) available: Alternative evaluation of the HEDS assay with ScGrx7 (Fig. S1), HEDS and GSSEtOH assay with PfGrx (Fig. S2), enzyme parameters for the GSSEtOH assay with ScGrx7 (Table S1) and calculations of estimated reaction velocities and substrate concentrations (Tables S2–4). See DOI: 10.1039/c5sc01051a Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file.

Development of a cyclometalated iridium complex with specific intramolecular hydrogen-bonding that acts as a fluorescent marker for the endoplasmic reticulum and causes photoinduced cell death† †Electronic supplementary information (ESI) available: Detailed synthesis; photophysical data (Table S1); pH dependent phosphorescence lifetime of complex C2 (Table S2); crystallographic parameters of C2; selected bond distances and angles of C2 (Table S3); cyclic voltammetric data of complexes C1–C11 (Table S4); 1H NMR spectra of ligands and complexes (Fig. S1 and S3); ESI-MS spectra of ligands and complexes (Fig. S2 and S4); fluorescence spectra of the complexes in acetonitrile and at pH 4, 7 and 9, exponential decay curve of C2 (Fig. S5); pH dependent fluorescence spectrum of complexes C1–C11 (Fig. S6); DIC and confocal fluorescence images of live MCF7 cells not treated with C2 but exposed to photoirradiation at 405 nm for 30 min; the cells were treated with DCFDA and fluorescence images were obtained at 529 nm after excitation at 495 nm (Fig. S7). ESI videos 1 and 2. CCDC 967841. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4dt00845f Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file. Click here for additional data file.

Cyclometalated iridium complexes have important applications as phosphorescent probes for cellular imaging due to their photophysical properties. Moreover, these properties also make them potential candidates as photosensitizers for photodynamic therapy (PDT) of tumors and skin diseases. Treatment of MCF7 breast carcinoma cells with a heteroleptic phosphorescent cyclometalated iridium(III) comp...

Structural and spectroscopic studies of a rare non-oxido V(v) complex crystallized from aqueous solution† †Electronic supplementary information (ESI) available: Tables containing crystallographic data and structure refinements for Na[V(L)2]·2H2O(cr) (CCDC 1413557) (Table S1) and Na[VO2(HL)](cr) (CCDC 1418830) (Table S2), concentrations of the solution samples for NMR (Table S3), 13C NMR spectra of V(v)/glutaroimide-dioxime complexes in H2 17O (Fig. S1), ESI-MS spectra of V(v)/glutaroimide-dioxime complexes in 17O-enriched H2O diluted and sprayed in methanol (Fig. S2), and EPR spectra of Na[V(L)2]·2H2O(s) at 4 K and 300 K (Fig. S3). CCDC 1413557–1418830. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc03958d Click here for additional data file. Click here for additional data file.

1Chemical Sciences Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA 94720, USA 2Department of Chemistry, University of California – Berkeley, Berkeley, CA 94720, USA 3Advanced Light Source, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA 94720, USA 4National Security Directorate, Pacific Northwest National Laboratory, 902 Battelle Blvd., Rich...