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Ligand · QXQ

QXQ · ~{N}-[3-(7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-6-ylmethyl)phenyl]-2-ethyl-2-methanoyl-butanamide

QXQ, ~{N}-[3-(7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-6-ylmethyl)phenyl]-2-ethyl-2-methanoyl-butanamide (C24 H28 N2 O4, 408.5 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every binding site with…

Component
QXQ
Formula
C24 H28 N2 O4
Class
ligand
Structures
2
PDB entries
1

Binding sites

QXQ in 2 structures; the first of them:

  • 7A3G · Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, 91 · QXQ B902 · binds GLU275, GLU276, PHE277, ASP278, ARG380, ILE449, ARG524, HIS525 and 12 more
  • 7A3G · Crystal structure of DPP8 in complex with a 4-oxo-B-lactam based inhibitor, 91 · QXQ B902 · binds GLU275, GLU276, PHE277, ASP278, ARG380, ILE449, ARG524, HIS525 and 8 more

Residues it binds most

TYR 4, ARG 4, GLU 4, HIS 4, VAL 4, ASN 4, ASP 4, GLN 4, ILE 4, PHE 4 (residue and the binding sites it lines).

Found with

  • QXT · 1-[3-(7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-6-ylmethyl)phenyl]-3,3-diethyl-azetidine-2,4-dione
  • TMO · trimethylamine oxide
  • CL · Chloride ion
  • PO4 · Phosphate ion
  • GOL · Glycerol

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