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Concept

Binding site

Related publications (29)

KRAB zinc-finger proteins and their transposable element targets: between antagonism and cooperation

Jonas Caspar De Tribolet-Hardy

There are 377 Krüppel-associated box (KRAB) domain-containing zinc finger proteins (KZFPs) in the human genome, making them the largest family of transcription factors. KZFPs are defined by a N-terminal KRAB domain and several zinc-finger domains arranged ...

EPFL2022

LiBF4‐Induced Rearrangement and Desymmetrization of a Palladium‐Ligand Assembly

Rosario Scopelliti, Kay Severin, Farzaneh Fadaei Tirani, Sylvain Alexandre Marie Sudan

Thirteen palladium-ligand assemblies with different structures and topologies were investigated for the ability to bind lithium ions. In one case, the addition of LiBF4 resulted in a profound structural rearrangement, converting a dincluclear [Pd2L4]2 comp ...

Wiley-VCH Verlag GmbH2022

Scaffolding protein functional sites using deep learning

Bruno Emanuel Ferreira De Sousa Correia, Wayne Yang Wen Wei, Karla Montserrat Castro Gilabert

The binding and catalytic functions of proteins are generally mediated by a small number of functional residues held in place by the overall protein structure. Here, we describe deep learning approaches for scaffolding such functional sites without needing ...

American Association for the Advancement of Science2022

Multiple Surface Site Three-Dimensional Structure Determination of a Supported Molecular Catalyst

Pierrick Berruyer

The structural characterization of supported molecular catalysts is challenging due to the low density of active sites and the presence of several organic/organometallic surface groups resulting from the often complex surface chemistry associated with supp ...

AMER CHEMICAL SOC2022

Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts

Anne-Clémence Corminboeuf, Rubén Laplaza Solanas, Shubhajit Das, Jacob Terence Blaskovits

The immobilization of molecular catalysts imposes spatial constraints on their active site. We reveal that in bifunctional catalysis such constraints can also be utilized as an appealing handle to boost intrinsic activity through judicious control of the a ...

Wiley-VCH Verlag GmbH2022

Mechanistic classification and benchmarking of polyolefin depolymerization over silica-alumina-based catalysts

Paul Joseph Dyson, Mounir Driss Mensi, Felix Daniel Bobbink, Antoine Philippe Van Muyden, Wei-Tse Lee, Jed Russell Carullo

Carbon-carbon bond cleavage mechanisms play a key role in the selective deconstruction of alkanes and polyolefins. Here, we show that the product distribution, which encompasses carbon range and formation of unsaturated and isomerization products, serves a ...

Nature Research2022

Article Structure and functionality of a multimeric human COQ7:COQ9 complex

Matteo Dal Peraro, Luciano Andres Abriata

Coenzyme Q (CoQ) is a redox-active lipid essential for core metabolic pathways and antioxidant defense. CoQ is synthesized upon the mitochondrial inner membrane by an ill-defined "complex Q" metabolon. Here, we present structure-function analyses of a lipi ...

CELL PRESS2022

Type 1 piliated uropathogenic Escherichia coli hijack the host immune response by binding to CD14

Kathrin Tomasek

A key attribute of persistent or recurring bacterial infections is the ability of the pathogen to evade the host's immune response. Many Enterobacteriaceae express type 1 pili, a pre-adapted virulence trait, to invade host epithelial cells and establish pe ...

eLIFE SCIENCES PUBL LTD2022

Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface

Frédéric Célerse

Following our previous work (Chem. Sci. 2021, 12, 4889-4907), we study the structural dynamics of the SARS-CoV-2 Main Protease dimerization interface (apo dimer) by means of microsecond adaptive sampling molecular dynamics simulations (50 mu s) using the A ...

AMER CHEMICAL SOC2021