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Conformational Entropy of FK506 Binding to FKBP12 Determined by Nuclear Magnetic Resonance Relaxation and Molecular Dynamics Simulations.

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0 Published in 2018 at "Biochemistry"

DOI: 10.1021/acs.biochem.7b01256

Abstract: FKBP12 (FK506 binding protein 12 kDa) is an important drug target. Nuclear magnetic resonance (NMR) order parameters, describing amplitudes of motion on the pico- to nanosecond time scale, can provide estimates of changes in conformational… read more here.

Keywords: fk506 binding; conformational entropy; fkbp12; nuclear magnetic ... See more keywords

Dynamics, Conformational Entropy, and Frustration in Protein-Protein Interactions Involving an Intrinsically Disordered Protein Domain.

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0 Published in 2018 at "ACS chemical biology"

DOI: 10.1021/acschembio.7b01105

Abstract: Intrinsically disordered proteins (IDPs) are abundant in the eukaryotic proteome. However, little is known about the role of subnanosecond dynamics and the conformational entropy that it represents in protein-protein interactions involving IDPs. Using nuclear magnetic… read more here.

Keywords: protein; dynamics conformational; protein protein; conformational entropy ... See more keywords

ATP-competitive inhibitors modulate the substrate binding cooperativity of a kinase by altering its conformational entropy

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1 Published in 2022 at "Science Advances"

DOI: 10.1126/sciadv.abo0696

Abstract: ATP-competitive inhibitors are currently the largest class of clinically approved drugs for protein kinases. By targeting the ATP-binding pocket, these compounds block the catalytic activity, preventing substrate phosphorylation. A problem with these drugs, however, is… read more here.

Keywords: binding cooperativity; competitive inhibitors; conformational entropy; substrate binding ... See more keywords

Conformational Entropy as a Potential Liability of Computationally Designed Antibodies

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1 Published in 2022 at "Biomolecules"

DOI: 10.3390/biom12050718

Abstract: In silico antibody discovery is emerging as a viable alternative to traditional in vivo and in vitro approaches. Many challenges, however, remain open to enabling the properties of designed antibodies to match those produced by… read more here.

Keywords: potential liability; entropy potential; conformational entropy; designed antibodies ... See more keywords