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Papers by B. Gsell

Research paper thumbnail of Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions

Angewandte Chemie International Edition, 2011

Research paper thumbnail of Systematische Untersuchung von Halogenbrücken in Protein-Ligand- Wechselwirkungen

Angewandte Chemie, 2011

ABSTRACT Halogenbrücken erhöhen Affinität: Für eine Serie kovalenter Inhibitoren von humanem Cath... more ABSTRACT Halogenbrücken erhöhen Affinität: Für eine Serie kovalenter Inhibitoren von humanem Cathepsin L wurde zunehmende Bindungsaffinität gefunden, wenn ein Arylringproton durch Cl, Br oder I ersetzt wurde, die Halogenbrücken mit der CO-Gruppe von Gly61 in der S3-Tasche des Enzyms eingehen. Fluor hingegen meidet Halogenbrücken eindeutig (siehe Schema). Die starke Abstands- und Winkelabhängigkeit von Halogenbrücken wurde für biologische Systeme bestätigt.

Research paper thumbnail of The Crystal Structure of Carnitine Palmitoyltransferase 2 and Implications for Diabetes Treatment

Structure, 2006

Carnitine palmitoyltransferases 1 and 2 (CPTs) facilitate the import of long-chain fatty acids in... more Carnitine palmitoyltransferases 1 and 2 (CPTs) facilitate the import of long-chain fatty acids into mitochondria. Modulation of the catalytic activity of the CPT system is currently under investigation for the development of novel drugs against diabetes mellitus. We report here the 1.6 Å resolution structure of the fulllength mitochondrial membrane protein CPT-2. The structure of CPT-2 in complex with the generic CPT inhibitor ST1326 ([R]-N-[tetradecylcarbamoyl]-aminocarnitine), a substrate analog mimicking palmitoylcarnitine and currently in clinical trials for diabetes mellitus treatment, was solved at 2.5 Å resolution. These structures of CPT-2 provide insight into the function of residues involved in substrate binding and determination of substrate specificity, thereby facilitating the rational design of antidiabetic drugs. We identify a sequence insertion found in CPT-2 that mediates membrane localization. Mapping of mutations described for CPT-2 deficiency, a hereditary disorder of lipid metabolism, implies effects on substrate recognition and structural integrity of CPT-2.

Research paper thumbnail of Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions

Angewandte Chemie International Edition, 2011

Research paper thumbnail of Systematische Untersuchung von Halogenbrücken in Protein-Ligand- Wechselwirkungen

Angewandte Chemie, 2011

ABSTRACT Halogenbrücken erhöhen Affinität: Für eine Serie kovalenter Inhibitoren von humanem Cath... more ABSTRACT Halogenbrücken erhöhen Affinität: Für eine Serie kovalenter Inhibitoren von humanem Cathepsin L wurde zunehmende Bindungsaffinität gefunden, wenn ein Arylringproton durch Cl, Br oder I ersetzt wurde, die Halogenbrücken mit der CO-Gruppe von Gly61 in der S3-Tasche des Enzyms eingehen. Fluor hingegen meidet Halogenbrücken eindeutig (siehe Schema). Die starke Abstands- und Winkelabhängigkeit von Halogenbrücken wurde für biologische Systeme bestätigt.

Research paper thumbnail of The Crystal Structure of Carnitine Palmitoyltransferase 2 and Implications for Diabetes Treatment

Structure, 2006

Carnitine palmitoyltransferases 1 and 2 (CPTs) facilitate the import of long-chain fatty acids in... more Carnitine palmitoyltransferases 1 and 2 (CPTs) facilitate the import of long-chain fatty acids into mitochondria. Modulation of the catalytic activity of the CPT system is currently under investigation for the development of novel drugs against diabetes mellitus. We report here the 1.6 Å resolution structure of the fulllength mitochondrial membrane protein CPT-2. The structure of CPT-2 in complex with the generic CPT inhibitor ST1326 ([R]-N-[tetradecylcarbamoyl]-aminocarnitine), a substrate analog mimicking palmitoylcarnitine and currently in clinical trials for diabetes mellitus treatment, was solved at 2.5 Å resolution. These structures of CPT-2 provide insight into the function of residues involved in substrate binding and determination of substrate specificity, thereby facilitating the rational design of antidiabetic drugs. We identify a sequence insertion found in CPT-2 that mediates membrane localization. Mapping of mutations described for CPT-2 deficiency, a hereditary disorder of lipid metabolism, implies effects on substrate recognition and structural integrity of CPT-2.

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