This title appears in the Scientific Report :
2019
Please use the identifier:
http://dx.doi.org/10.1016/j.sbi.2019.02.009 in citations.
Please use the identifier: http://hdl.handle.net/2128/22310 in citations.
Multiscale simulations on human Frizzled and Taste2 GPCRs
Multiscale simulations on human Frizzled and Taste2 GPCRs
Recently, molecular dynamics simulations, from all atom and coarse grained to hybrid methods bridging the two scales, have provided exciting functional insights into class F (Frizzled and Taste2) GPCRs (about 40 members in humans). Findings include: (i) The activation of one member of the Frizzled r...
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Personal Name(s): | Alfonso-Prieto, Mercedes |
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Giorgetti, Alejandro / Carloni, Paolo (Corresponding author) | |
Contributing Institute: |
Computational Biomedicine; INM-9 Computational Biomedicine; IAS-5 |
Published in: | Current opinion in structural biology, 55 (2019) S. 8-16 |
Imprint: |
Amsterdam [u.a.]
Elsevier
2019
|
DOI: |
10.1016/j.sbi.2019.02.009 |
PubMed ID: |
30933747 |
Document Type: |
Journal Article |
Research Program: |
Theory, modelling and simulation |
Link: |
OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/22310 in citations.
Recently, molecular dynamics simulations, from all atom and coarse grained to hybrid methods bridging the two scales, have provided exciting functional insights into class F (Frizzled and Taste2) GPCRs (about 40 members in humans). Findings include: (i) The activation of one member of the Frizzled receptors (FZD4) involves a bending of transmembrane helix TM7 far larger than that in class A GPCRs. (ii) The affinity of an anticancer drug targeting another member (Smoothened receptor) decreases in a specific drug-resistant variant, because the mutation ultimately disrupts the binding cavity and affects TM6. (iii) A novel two-state recognition mechanism explains the very large agonist diversity for at least one member of the Taste2 GPCRs, hTAS2R46. |