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Ligand · VNS

VNS · (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide

VNS, (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide (C31 H29 F N4 O3 S, 556.7 g/mol), in the MolNFT structures on GenesisL1: bound in 10 records…

Component
VNS
Formula
C31 H29 F N4 O3 S
Class
ligand
Structures
10
PDB entries
5

Binding sites

VNS in 10 structures; the first of them:

  • 7JXQ · EGFR kinase (T790M/V948R) in complex with allosteric inhibitor JBJ-09-063 · VNS D1103 · binds VAL726, ALA743, ILE744, LYS745, LEU747, GLU749, THR751, ALA755 and 18 more
  • 7JXW · EGFR kinase (T790M/V948R) in complex with osimertinib and JBJ-09-063 · VNS D1302 · binds PHE723, VAL726, ALA743, ILE744, LYS745, LEU747, ALA755, GLU758 and 12 more
  • 7K1H · EGFR L858R/V948R in complex with osimertinib and allosteric inhibitor JBJ-09-063 · VNS B1301 · binds PHE723, VAL726, ALA743, ILE744, LYS745, LEU747, GLU749, ALA755 and 15 more
  • 7K1I · EGFR kinase (L858R/V948R) in complex with allosteric inhibitor JBJ-09-063 · VNS A1103 · binds VAL726, ALA743, ILE744, LYS745, LEU747, ALA755, GLU758, ILE759 and 13 more
  • 7LG8 · EGFR (T79M/V948R) in complex with naquotinib and an allosteric inhibitor · VNS A1101 · binds VAL726, ALA743, ILE744, LYS745, LEU747, GLU749, GLU758, ILE759 and 13 more
  • 7JXQ · EGFR kinase (T790M/V948R) in complex with allosteric inhibitor jbj-09- 063 · VNS D1103 · binds VAL726, ALA743, ILE744, LYS745, LEU747, GLU749, THR751, ALA755 and 18 more
  • 7JXW · EGFR kinase (T790M/V948R) in complex with osimertinib and jbj-09-063 · VNS D1302 · binds PHE723, VAL726, ALA743, ILE744, LYS745, LEU747, ALA755, GLU758 and 12 more
  • 7K1H · EGFR L858R/V948R in complex with osimertinib and allosteric inhibitor jbj-09-063 · VNS B1301 · binds PHE723, VAL726, ALA743, ILE744, LYS745, LEU747, GLU749, ALA755 and 15 more
  • 7K1I · EGFR kinase (L858R/V948R) in complex with allosteric inhibitor jbj-09- 063 · VNS A1103 · binds VAL726, ALA743, ILE744, LYS745, LEU747, ALA755, GLU758, ILE759 and 13 more
  • 7LG8 · EGFR (T79M/V948R) in complex with naquotinib and an allosteric inhibitor · VNS A1101 · binds VAL726, ALA743, ILE744, LYS745, LEU747, GLU749, GLU758, ILE759 and 13 more

Residues it binds most

LEU 38, ALA 38, ILE 38, GLU 38, MET 38, THR 38, PHE 38, ARG 38, LYS 38, ASP 38 (residue and the binding sites it lines).

Found with

  • ANP · Phosphoaminophosphonic acid-adenylate ester
  • YY3 · N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide
  • MG · Magnesium ion
  • 8RC · 6-ethyl-3-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-pyrazine-2-carboxamide

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