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Ligand · 9HB

9HB · Dimethyl fumarate

9HB, Dimethyl fumarate (C6 H10 O4, 146.1 g/mol), in the MolNFT structures on GenesisL1: bound in 3 records (2 PDB entries). Every binding site with its residues within 4.5 Å, the residues it binds most and the ligands found with it.

Component
9HB
Formula
C6 H10 O4
Class
ligand
Structures
3
PDB entries
2

Binding sites

9HB in 3 structures; the first of them:

  • 5O1S · Dimethyl fumarate is an allosteric covalent inhibitor of the p90 ribosomal S6 kinases · 9HB A802 · binds CYS599, TRP602, ILE633, ARG667
  • 5O1S · Dimethyl fumarate is an allosteric covalent inhibitor of the P90 ribosomal S6 kinases · 9HB A802 · binds CYS599, TRP602, ILE633, ARG667
  • 6LGM · Crystal structure of an oxido-reductase with mutation and inhibitor · 9HB A403 · binds PRO124, SER151, SER152, THR153, THR154, HIS179, THR211, GLY212 and 1 more

Residues it binds most

THR 5, CYS 4, SER 3, ALA 5, ILE 4, GLY 3, HIS 3, ARG 2, ASN 2, ASP 2 (residue and the binding sites it lines).

Found with

  • NA · Sodium ion
  • NAD · Nicotinamide-adenine-dinucleotide
  • PO4 · Phosphate ion

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