8eun

MicroED structure of an Aeropyrum pernix protoglobin metallo-carbene complex

spinqualitylabelsall models 8eun, resolution 2.50Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 8eun is a 2 chain structure with sequence from Aeropyrum pernix. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: Electron crystallography, Resolution 2.5Å Ligands: WUF Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function Q9YFF4_AERPE Publication Abstract from PubMed Microcrystal electron diffraction (MicroED) is an emerging technique that has shown great potential for describing new chemical and biological molecular structures. Several important structures of small molecules, natural products, and peptides have been determined using ab initio methods. However, only a couple of novel protein structures have thus far been derived by MicroED. Taking advantage of recent technological advances, including higher acceleration voltage and using a low-noise detector in counting mode, we have determined the first structure of an Aeropyrum pernix protoglobin (ApePgb) variant by MicroED using an AlphaFold2 model for phasing. The structure revealed that mutations introduced during directed evolution enhance carbene transfer activity by reorienting an alpha helix of ApePgb into a dynamic loop, making the catalytic active site more readily accessible. After exposing the tiny crystals to the substrate, we also trapped the reactive iron-carbenoid intermediate involved in this engineered ApePgb's new-to-nature activity, a challenging carbene transfer from a diazirine via a putative metallo-carbene. The bound structure discloses how an enlarged active site pocket stabilizes the carbene bound to the heme iron and, presumably, the transition state for the formation of this key intermediate. This work demonstrates that improved MicroED technology and the advancement in protein structure prediction now enable investigation of structures that was previously beyond reach. MicroED Structure of a Protoglobin Reactive Carbene Intermediate.,Danelius E, Porter NJ, Unge J, Arnold FH, Gonen T J Am Chem Soc. 2023 Apr 5;145(13):7159-7165. doi: 10.1021/jacs.2c12004. Epub 2023 , Mar 22. PMID:36948184 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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