Emma Danelius
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CCDC 2468746: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
Conformational Trajectory of the Molecular Chameleon Grazoprevir from Formulation to Target‐Bound Open
Macrocycles represent a promising class of beyond‐rule‐of‐5 (bRo5) therapeutics, capable of targeting proteins traditionally considered undruggable by conventional small molecules. Macrocycles exhibit intrinsic flexibility and often displa…
MicroED beyond the traditional drug space Open
It has been estimated that between 50% and 75% of all proteins in the human proteome are undruggable as therapeutic targets using small molecules residing within Lipinski and Veber’s rules. In the last decades, the discovery of novel thera…
High-Throughput, Automated Molecular Replacement for Small Molecule MicroED Data Open
Interest in Microcrystal Electron Diffraction (MicroED) for structural characterization of both proteins and small molecules has grown significantly since the method’s inception 12 years ago. While ab initio phasing methods remain the gold…
Molecular chameleons adaptability in target binding Open
Estimates show that up to 85% of the human therapeutic proteomes are undruggable by traditional small molecules. Macrocycles, a class of molecular leads, often extend beyond the traditional drug space and offer the potential to modulate ch…
Conformational Trajectory of the Molecular Chameleon Grazoprevir from Formulation to Target-bound Open
Macrocycles represent a promising class of beyond-rule-of-5 (bRo5) therapeutics, capable of targeting proteins traditionally considered undruggable by conventional small molecules. Macrocycles exhibit intrinsic flexibility and often displa…
Polymorphic Structure Determination of the Macrocyclic Drug Paritaprevir by MicroED (Adv. Biology 5/2024) Open
Macrocyclic Drug Structures by MicroED Microcrystal electron diffraction (MicroED) is applied to capture two polymorphic structures of the elusive and flexible macrocyclic drug paritaprevir, which is used for treating chronic Hepatitis C v…
Polymorphic Structure Determination of the Macrocyclic Drug Paritaprevir by MicroED Open
Paritaprevir is an orally bioavailable, macrocyclic drug used for treating chronic Hepatitis C virus (HCV) infection. Its structures have been elusive to the public until recently when one of the crystal forms is solved by microcrystal ele…
Eliminating the Missing Cone Challenge through Innovative Approaches Open
Microcrystal electron diffraction (MicroED) has emerged as a powerful technique for unraveling molecular structures from microcrystals too small for X-ray diffraction. However, a significant hurdle arises with plate-like crystals that cons…
CCDC 2286073: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
CCDC 2286076: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
CCDC 2286075: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
CCDC 2286072: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
CCDC 2286074: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
MicroED as a Powerful Tool for Structure Determination of Macrocyclic Drug Compounds Directly from Their Powder Formulations Open
Macrocycles are important drug leads with many advantages including the ability to target flat and featureless binding sites as well as to act as molecular chameleons and thereby reach intracellular targets. However, due to their complex s…
Polymorphic Structure Determination of the Macrocyclic Drug Paritaprevir by MicroED Open
Paritaprevir is an orally bioavailable, macrocyclic drug used for treating chronic Hepatitis C virus infection. Its structures had been elusive to the public until recently when one of the crystal forms was solved by MicroED. In this work,…
MicroED as a powerful tool for structure determination of macrocyclic drug compounds directly from their powder formulations Open
Macrocycles are important drug leads with many advantages including the ability to target flat and featureless binding sites as well as act as molecular chameleons and thereby reach intracellular targets. However, due to their complex stru…
MicroED Structure of a Protoglobin Reactive Carbene Intermediate Open
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 pep…
MicroED in drug discovery Open
The cryo-electron microscopy (cryo-EM) method microcrystal electron diffraction (MicroED) was initially described in 2013 and has recently gained attention as an emerging technique for research in drug discovery. As compared to other metho…
Correction to “Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1–Nrf2 Protein–Protein Interaction” Open
sponsorship: This work was funded by grants from the Swedish Research Council (grant no. 2016-05160) and AstraZeneca. This study made use of the NMR Uppsala infrastructure, which is funded by the Department of Chemistry, BMC, and the Disci…
MicroED structure of a protoglobin reactive carbene intermediate Open
Microcrystal electron diffraction (MicroED) is an emerging technique which has shown great potential for describing new chemical and biological molecular structures. [1] Several important structures of small molecules, natural products and…
MicroED structure of <i>Aeropyrum pernix</i> protoglobin Open
Microcrystal electron diffraction (MicroED) is an emerging technique which have shown great potential in solving new and important chemical and biological molecular structures.Several novel structures of small molecules, natural products a…
Biocatalytic Carbene Transfer Using Diazirines Open
Biocatalytic carbene transfer from diazo compounds is a versatile strategy in asymmetric synthesis. However, the limited pool of stable diazo compounds constrains the variety of accessible products. To overcome this restriction, we have en…
Biocatalytic Carbene Transfer Using Diazirines Open
Biocatalytic carbene transfer from diazo compounds is a versatile strategy in asymmetric synthesis. However, the limited pool of stable diazo compounds constrains the variety of accessible products. To overcome this restriction, we have en…
Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1–Nrf2 Protein–Protein Interaction Open
Upregulation of the transcription factor Nrf2 by inhibition of the interaction with its negative regulator Keap1 constitutes an opportunity for the treatment of disease caused by oxidative stress. We report a structurally unique series of …
MicroED in natural product and small molecule research Open
The electron cryo-microscopy (cryo-EM) method Microcrystal Electron Diffraction (MicroED) allows the collection of high-resolution structural data from vanishingly small crystals that appear like amorphous powders or very fine needles.
MicroED for small-molecule and natural product research Open
The electron cryo-microscopy (cryo-EM) method Microcrystal Electron Diffraction (MicroED) allows the collection of high-resolution structural data from vanishingly small crystals, typically with a thickness in the nanometer range.Since its…
MicroED: Conception, Practice and Future Opportunities Open
Journal Article MicroED: Conception, Practice and Future Opportunities Get access Emma Danelius, Emma Danelius HHMi/UCLA, Los Angeles, California, United States Search for other works by this author on: Oxford Academic Google Scholar Tamir…