6fuu | pdb_00006fuu

Transcriptional regulator LmrR with bound heme

spinqualitylabelsall models 6fuu, resolution 1.75Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 6fuu is a 1 chain structure. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: HEM Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed An artificial heme enzyme was created by self-assembly from hemin and the Lactococcal multidrug resistance Regulator (LmrR). The crystal structure shows the heme bound inside the hydrophobic pore of the protein, where it appears inaccessible for substrates. Yet, good catalytic activity and moderate enantioselectivity was observed in the abiological cyclopropanation reaction. We proposed that the dynamic nature of the structure of the LmrR protein is key to the observed activity. This was supported by molecular dynamics simulations, which showed transient formation of opened conformations allowing for binding of substrates and formation of pre-catalytic structures. An Artificial Heme Enzyme for Cyclopropanation Reactions.,Villarino L, Splan K, Reddem E, Gutierrez de Souza C, Alonso-Cotchico L, Lledos A, Marechal JD, Thunnissen AM, Roelfes G Angew Chem Int Ed Engl. 2018 May 2. doi: 10.1002/anie.201802946. PMID:29719099 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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