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Ligand · 3RA

3RA · 5-(1,3-benzodioxol-5-ylmethyl)-2-(phenylamino)-4H-imidazol-4-one

3RA, 5-(1,3-benzodioxol-5-ylmethyl)-2-(phenylamino)-4H-imidazol-4-one (C17 H13 N3 O3, 307.3 g/mol), in the MolNFT structures on GenesisL1: bound in 8 records (4 PDB entries). Every binding site with its residues within 4.5 Å, the residues…

Component
3RA
Formula
C17 H13 N3 O3
Class
ligand
Structures
8
PDB entries
4

Binding sites

3RA in 8 structures; the first of them:

  • 3RAW · Crystal Structure of human CDC-like kinase 3 isoform in complex with leucettine L41 · 3RA A1 · binds LEU162, GLY163, GLU164, PHE167, VAL170, ALA184, LYS186, GLU201 and 12 more
  • 4AZE · Human DYRK1A in complex with Leucettine L41 · 3RA A700 · binds ILE165, GLY166, LYS167, PHE170, VAL173, ALA186, LYS188, GLU203 and 12 more
  • 4AZF · Human DYRK2 in complex with Leucettine L41 · 3RA A600 · binds ILE155, GLY156, LYS157, PHE160, VAL163, ALA176, LYS178, GLU193 and 9 more
  • 4GW8 · Human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide… · 3RA A401 · binds LEU44, GLY45, PHE49, VAL52, ALA65, ILE104, LEU120, GLU121 and 6 more
  • 3RAW · Crystal structure of human cdc-like kinase 3 isoform in complex with leucettine L41 · 3RA A1 · binds LEU162, GLY163, GLU164, PHE167, VAL170, ALA184, LYS186, GLU201 and 12 more
  • 4AZE · Human DYRK1A in complex with leucettine L41 · 3RA A700 · binds ILE165, GLY166, LYS167, PHE170, VAL173, ALA186, LYS188, GLU203 and 12 more
  • 4AZF · Human DYRK2 in complex with leucettine L41 · 3RA A600 · binds ILE155, GLY156, LYS157, PHE160, VAL163, ALA176, LYS178, GLU193 and 9 more
  • 4GW8 · Human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide… · 3RA A401 · binds LEU44, GLY45, PHE49, VAL52, ALA65, ILE104, LEU120, GLU121 and 6 more

Residues it binds most

GLU 14, LEU 14, VAL 14, PHE 14, LYS 12, ALA 14, ASN 10, GLY 14, ILE 10, ASP 14 (residue and the binding sites it lines).

Found with

  • EDO · 1,2-ethanediol
  • PO4 · Phosphate ion

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