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Ligand · LJX

LJX · (2R,3R,4R)-2-[(8P)-6-amino-2-(hex-1-yn-1-yl)-8-(thiophen-2-yl)-9H-purin-9-yl]oxolane-3,4-diol

LJX, (2R,3R,4R)-2-[(8P)-6-amino-2-(hex-1-yn-1-yl)-8-(thiophen-2-yl)-9H-purin-9-yl]oxolane-3,4-diol (C19 H21 N5 O3 S, 399.5 g/mol), in the MolNFT structures on GenesisL1: bound in 3 records (2 PDB entries). Every binding site with its…

Component
LJX
Formula
C19 H21 N5 O3 S
Class
ligand
Structures
3
PDB entries
2

Binding sites

LJX in 3 structures; the first of them:

  • 8CU6 · Crystal structure of A2AAR-StaR2-S277-bRIL in complex with a novel A2a antagonist, LJ-4517 · LJX A1208 · binds TYR9, ALA63, ILE66, SER67, VAL84, LEU85, PHE168, GLU169 and 12 more
  • 8CU6 · Crystal structure of A2AAR-STAR2-S277-bril in complex with a novel A2A antagonist, lj-4517 · LJX A1208 · binds ALA63, ILE66, SER67, VAL84, LEU85, PHE168, GLU169, MET177 and 9 more
  • 8CU7 · Crystal structure of A2AAR-STAR2-bril in complex with a novel A2A antagonist, lj-4517 · LJX A1202 · binds ILE66, SER67, VAL84, LEU85, PHE168, GLU169, MET177, TRP246 and 8 more

Residues it binds most

LEU 3, HIS 3, ILE 3, MET 3, ASN 3, SER 3, TYR 3, GLU 3, PHE 3, TRP 3 (residue and the binding sites it lines).

Found with

  • CLR · Cholesterol
  • OLA · Oleic acid
  • OLC · (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate
  • PEG · Di(hydroxyethyl)ether
  • NA · Sodium ion
  • ETF · Trifluoroethanol

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