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Structure paper

TitleStructure-guided approach to modulate small molecule binding to a promiscuous ligand-activated protein.
Journal, issue, pagesProc. Natl. Acad. Sci. USA, Vol. 120, Page e2217804120-e2217804120, Year 2023
Publish dateAug 17, 2022 (structure data deposition date)
AuthorsLin, W. / Huber, A.D. / Poudel, S. / Li, Y. / Seetharaman, J. / Miller, D.J. / Chen, T.
External linksProc. Natl. Acad. Sci. USA / PubMed:36848571
MethodsX-ray diffraction
Resolution2.25 - 2.37 Å
Structure data

PDB-8e3n:
Crystal structure of pregnane X receptor ligand binding domain complexed with rifamycin S
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-8eqz:
Crystal structure of pregnane X receptor ligand binding domain complexed with T0901317 analog T0-C6
Method: X-RAY DIFFRACTION / Resolution: 2.37 Å

PDB-8fpe:
Crystal structure of pregnane X receptor ligand binding domain complexed with T0901317 analog T0-BP
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-VA0:
Rifamycin S

ChemComp-HOH:
WATER

ChemComp-WQB:
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylbenzenesulfonamide

ChemComp-Y5B:
N-[([1,1'-biphenyl]-4-yl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION / nuclear receptor / transcription factor / metabolism / antibiotic

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