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Ligand · 1TI

1TI · 4-[(3S)-3-cyano-3-(1-methylcyclopropyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide

1TI, 4-[(3S)-3-cyano-3-(1-methylcyclopropyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide (C27 H27 F N6 O2, 486.6 g/mol), in the MolNFT structures on GenesisL1…

Component
1TI
Formula
C27 H27 F N6 O2
Class
ligand
Structures
7
PDB entries
5

Binding sites

1TI in 7 structures; the first of them:

  • 7F9S · Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in Complex with inhibitor T35 and… · 1TI A901 · binds GLY363, ARG470, GLU472, LYS474, GLN475, PRO476, PHE479, LEU480 and 14 more
  • 7F9U · Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in Complex with inhibitor T35 and… · 1TI A902 · binds ARG470, GLU472, LYS474, GLN475, PRO476, PHE479, LEU480, ARG481 and 12 more
  • 7F9V · Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in Complex with inhibitor T35 and… · 1TI A901 · binds GLY363, ARG470, GLU472, LYS474, GLN475, PRO476, PHE479, LEU480 and 13 more
  • 7FAN · Co-crystal Structure of Toxoplasma gondii Prolyl tRNA Synthetase (TgPRS) in complex with… · 1TI A901 · binds GLY363, ARG470, GLU472, LYS474, GLN475, PRO476, PHE479, LEU480 and 14 more
  • 7VC5 · Toxoplasma gondii Prolyl-tRNA Synthetase (TgPRS) in Complex with inhibitor T35 and… · 1TI A901 · binds GLY363, GLU418, ARG470, GLU472, LYS474, GLN475, PRO476, PHE479 and 15 more
  • 7F9U · Toxoplasma gondii prolyl-tRNA synthetase (tgprs) in complex with inhibitor T35 and… · 1TI A902 · binds ARG470, GLU472, LYS474, GLN475, PRO476, PHE479, LEU480, ARG481 and 12 more
  • 7F9V · Toxoplasma gondii prolyl-tRNA synthetase (tgprs) in complex with inhibitor T35 and… · 1TI A901 · binds GLY363, ARG470, GLU472, LYS474, GLN475, PRO476, PHE479, LEU480 and 13 more

Residues it binds most

ARG 15, THR 15, ALA 15, GLN 15, PHE 15, GLY 15, GLU 15, CYS 15, LEU 15, LYS 15 (residue and the binding sites it lines).

Found with

  • HFG · 7-bromo-6-chloro-3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one
  • BR · Bromide ion
  • CL · Chloride ion
  • BME · Beta-mercaptoethanol
  • GOL · Glycerol
  • MES · 2-(N-morpholino)-ethanesulfonic acid
  • 9SF · 3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one
  • CA · Calcium ion
  • F · Fluoride ion
  • IOD · Iodide ion
  • BCN · Bicine
  • PRO · Proline

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