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Ligand · JBW

JBW · 5-(4-cyano-2-methyl-1H-benzimidazol-1-yl)-N-cyclopropylthiophene-2-carboxamide

JBW, 5-(4-cyano-2-methyl-1H-benzimidazol-1-yl)-N-cyclopropylthiophene-2-carboxamide (C17 H14 N4 O S, 322.4 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every binding site with its residues within 4.5 Å…

Component
JBW
Formula
C17 H14 N4 O S
Class
ligand
Structures
2
PDB entries
1

Binding sites

JBW in 2 structures; the first of them:

  • 4CQ8 · Plasmodium falciparum dihydroorotate dehydrogenase (DHODH) in complex with Genz-669178 · JBW A4000 · binds TYR168, PHE171, LEU172, CYS175, GLY181, CYS184, HIS185, LEU187 and 10 more
  • 4CQ8 · Plasmodium falciparum dihydroorotate dehydrogenase (dhodh) in complex with genz-669178 · JBW A4000 · binds TYR168, PHE171, LEU172, CYS175, GLY181, CYS184, HIS185, LEU187 and 10 more

Residues it binds most

LEU 4, PHE 4, CYS 4, GLY 4, ILE 4, TYR 4, ARG 4, HIS 4, MET 4, VAL 4 (residue and the binding sites it lines).

Found with

  • FMN · Flavin mononucleotide
  • ORO · Orotic acid

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