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Ligand · NI9

NI9 · 3-fluoro-1-(2-hydroxy-2,2-diphosphonoethyl)pyridinium

NI9, 3-fluoro-1-(2-hydroxy-2,2-diphosphonoethyl)pyridinium (C7 H11 F N O7 P2 +1, 302.1 g/mol), in the MolNFT structures on GenesisL1: bound in 12 records (6 PDB entries). Every binding site with its residues within 4.5 Å, the residues it…

Component
NI9
Formula
C7 H11 F N O7 P2 +1
Class
ligand
Structures
12
PDB entries
6

Binding sites

NI9 in 12 structures; the first of them:

  • 2OPM · Human Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-461 · NI9 A901 · binds PHE113, LEU114, ASP117, ASP121, ARG126, THR181, GLN185, ASP188 and 7 more
  • 3DYF · T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-461 and… · NI9 A3001 · binds TYR99, LEU100, ASP103, ASP107, ARG112, THR168, GLN172, ASP175 and 7 more
  • 3DYG · T. Brucei Farnesyl Diphosphate Synthase Complexed with Bisphosphonate BPH-461 · NI9 A3001 · binds TYR99, LEU100, ASP103, ASP104, ASP107, ARG112, THR168, GLN172 and 8 more
  • 3ICN · Trypanosoma cruzi farnesyl diphosphate synthase homodimer in complex with isopentenyl… · NI9 A363 · binds TYR94, LEU95, ASP98, ASP99, ASP102, ARG107, THR163, GLN167 and 8 more
  • 3ID0 · Trypanosoma cruzi farnesyl diphosphate synthase homodimer in complex with… · NI9 A363 · binds TYR94, LEU95, ASP98, ASP102, ARG107, GLN167, ASP170, LYS207 and 5 more
  • 4K10 · Crystal Structure of Leshmaniasis major Farnesyl diphosphate synthase in complex with… · NI9 A406 · binds PHE94, LEU95, ASP98, ASP102, ARG107, THR163, GLN167, LYS207 and 3 more
  • 2OPM · Human farnesyl diphosphate synthase complexed with bisphosphonate bph- 461 · NI9 A901 · binds PHE113, LEU114, ASP117, ASP121, ARG126, THR181, GLN185, ASP188 and 7 more
  • 3DYF · T. brucei farnesyl diphosphate synthase complexed with bisphosphonate bph-461 and… · NI9 A3001 · binds TYR99, LEU100, ASP103, ASP107, ARG112, THR168, GLN172, ASP175 and 7 more
  • 3DYG · T. brucei farnesyl diphosphate synthase complexed with bisphosphonate bph-461 · NI9 A3001 · binds TYR99, LEU100, ASP103, ASP104, ASP107, ARG112, THR168, GLN172 and 8 more
  • 3ICN · Trypanosoma cruzi farnesyl diphosphate synthase homodimer in complex with isopentenyl… · NI9 A363 · binds TYR94, LEU95, ASP98, ASP99, ASP102, ARG107, THR163, GLN167 and 8 more
  • 3ID0 · Trypanosoma cruzi farnesyl diphosphate synthase homodimer in complex with… · NI9 A363 · binds TYR94, LEU95, ASP98, ASP102, ARG107, GLN167, ASP170, LYS207 and 5 more
  • 4K10 · Crystal structure of leshmaniasis major farnesyl diphosphate synthase in complex with… · NI9 A406 · binds PHE94, LEU95, ASP98, ASP102, ARG107, THR163, GLN167, LYS207 and 3 more

Residues it binds most

ASP 22, LYS 22, GLN 22, TYR 22, THR 20, ARG 22, LEU 22, PHE 10 (residue and the binding sites it lines).

Found with

  • MG · Magnesium ion
  • ACT · Acetate ion
  • SO4 · Sulfate ion
  • BME · Beta-mercaptoethanol
  • MPD · (4S)-2-methyl-2,4-pentanediol
  • IPE · 3-methylbut-3-enyl trihydrogen diphosphate
  • IPR · Isopentyl pyrophosphate
  • NA · Sodium ion
  • PO4 · Phosphate ion
  • MES · 2-(N-morpholino)-ethanesulfonic acid
  • PEG · Di(hydroxyethyl)ether

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