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Structure paper

TitleStructure-based characterization of novel TRPV5 inhibitors.
Journal, issue, pagesElife, Vol. 8, Year 2019
Publish dateOct 25, 2019
AuthorsTaylor Et Hughes / John Smith Del Rosario / Abhijeet Kapoor / Aysenur Torun Yazici / Yevgen Yudin / Edwin C Fluck / Marta Filizola / Tibor Rohacs / Vera Y Moiseenkova-Bell /
PubMed AbstractTransient receptor potential vanilloid 5 (TRPV5) is a highly calcium selective ion channel that acts as the rate-limiting step of calcium reabsorption in the kidney. The lack of potent, specific ...Transient receptor potential vanilloid 5 (TRPV5) is a highly calcium selective ion channel that acts as the rate-limiting step of calcium reabsorption in the kidney. The lack of potent, specific modulators of TRPV5 has limited the ability to probe the contribution of TRPV5 in disease phenotypes such as hypercalcemia and nephrolithiasis. Here, we performed structure-based virtual screening (SBVS) at a previously identified TRPV5 inhibitor binding site coupled with electrophysiology screening and identified three novel inhibitors of TRPV5, one of which exhibits high affinity, and specificity for TRPV5 over other TRP channels, including its close homologue TRPV6. Cryo-electron microscopy of TRPV5 in the presence of the specific inhibitor and its parent compound revealed novel binding sites for this channel. Structural and functional analysis have allowed us to suggest a mechanism of action for the selective inhibition of TRPV5 and lay the groundwork for rational design of new classes of TRPV5 modulators.
External linksElife / PubMed:31647410 / PubMed Central
MethodsEM (single particle)
Resolution3.78 - 4.2 Å
Structure data

20291

6pbe

EMDB-20291, PDB-6pbe:
ZINC17988990-bound TRPV5 in nanodiscs
Method: EM (single particle) / Resolution: 3.78 Å

20292

6pbf

EMDB-20292, PDB-6pbf:
ZINC9155420-bound TRPV5 in nanodiscs
Method: EM (single particle) / Resolution: 4.2 Å

Chemicals

ChemComp-O6S:
(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl 3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate

ChemComp-O6V:
(1S)-1-(4-oxo-5-phenyl-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)ethyl [(2S)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetate

Source
  • oryctolagus cuniculus (rabbit)
KeywordsTRANSPORT PROTEIN / TRPV5 / TRP Channel / Inhibitor / Calcium channel

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