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Structure paper

TitleStructural identification of a hotspot on CFTR for potentiation.
Journal, issue, pagesScience, Vol. 364, Issue 6446, Page 1184-1188, Year 2019
Publish dateJun 21, 2019
AuthorsFangyu Liu / Zhe Zhang / Anat Levit / Jesper Levring / Kouki K Touhara / Brian K Shoichet / Jue Chen /
PubMed AbstractCystic fibrosis is a fatal disease caused by mutations in the cystic fibrosis transmembrane conductance regulator (CFTR). Two main categories of drugs are being developed: correctors that improve ...Cystic fibrosis is a fatal disease caused by mutations in the cystic fibrosis transmembrane conductance regulator (CFTR). Two main categories of drugs are being developed: correctors that improve folding of CFTR and potentiators that recover the function of CFTR. Here, we report two cryo-electron microscopy structures of human CFTR in complex with potentiators: one with the U.S. Food and Drug Administration (FDA)-approved drug ivacaftor at 3.3-angstrom resolution and the other with an investigational drug, GLPG1837, at 3.2-angstrom resolution. These two drugs, although chemically dissimilar, bind to the same site within the transmembrane region. Mutagenesis suggests that in both cases, hydrogen bonds provided by the protein are important for drug recognition. The molecular details of how ivacaftor and GLPG1837 interact with CFTR may facilitate structure-based optimization of therapeutic compounds.
External linksScience / PubMed:31221859 / PubMed Central
MethodsEM (single particle)
Resolution3.2 - 3.3 Å
Structure data

0606

6o1v

EMDB-0606, PDB-6o1v:
Complex of human cystic fibrosis transmembrane conductance regulator (CFTR) and GLPG1837
Method: EM (single particle) / Resolution: 3.2 Å

0611

6o2p

EMDB-0611, PDB-6o2p:
Complex of ivacaftor with cystic fibrosis transmembrane conductance regulator (CFTR)
Method: EM (single particle) / Resolution: 3.3 Å

Chemicals

ChemComp-LJP:
N-(3-carbamoyl-5,5,7,7-tetramethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-2-yl)-1H-pyrazole-3-carboxamide

ChemComp-MG:
Unknown entry

ChemComp-ATP:
ADENOSINE-5'-TRIPHOSPHATE / ATP, energy-carrying molecule*YM / Adenosine triphosphate

ChemComp-POV:
(2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate / phospholipid*YM / POPC

ChemComp-CLR:
CHOLESTEROL / Cholesterol

ChemComp-AJP:
Digitonin / detergent*YM / Digitonin

ChemComp-VX7:
N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide / medication*YM / Ivacaftor

Source
  • homo sapiens (human)
KeywordsHYDROLASE / ABC transporter / anion channel / cystic fibrosis / membrane protein / GLPG1837 / ivacaftor

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