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Ligand · 9KX

9KX · (2S)-2-[(1r,3as,4e,7ar)-7A-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl) cyclohexylidene]ethylidene]-2,3,3A,5,6,7-hexahydro-1H-inden-1-yl]oct-4,6-diene-3-one

9KX, (2S)-2-[(1r,3as,4e,7ar)-7A-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl) cyclohexylidene]ethylidene]-2,3,3A,5,6,7-hexahydro-1H-inden-1-yl]oct-4,6-diene-3-one (C27 H38 O3, 410.6 g/mol), in the MolNFT structures on GenesisL1…

Component
9KX
Formula
C27 H38 O3
Class
ligand
Structures
2
PDB entries
2

Binding sites

9KX in 2 structures; the first of them:

  • 5ZWH · Covalent bond formation between histidine of vitamin D receptor (vdr) and a full agonist… · 9KX A501 · binds TYR143, TYR147, PHE150, LEU226, VAL230, SER233, ILE264, ILE267 and 10 more
  • 5ZWI · Interaction between vitamin D receptor (vdr) and a ligand having a dienone group · 9KX A501 · binds TYR143, TYR147, LEU223, ALA227, LEU229, VAL230, SER233, ILE264 and 12 more

Residues it binds most

LEU 2, SER 2, TYR 2, HIS 2, ILE 2, VAL 2, ARG 2, CYS 2, TRP 2, ALA 1 (residue and the binding sites it lines).

Found with

  • 9N9 · (E,2S)-2-[(1r,3as,4e,7ar)-7A-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl) cyclohexylidene]ethylidene]-2,3,3A,5,6,7-hexahydro-1H-inden-1-yl]oct-6-en-4-yn-3-one

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