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Ligand · O3H

O3H · 2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3~{H}-quinazolin-4-one

O3H, 2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3~{H}-quinazolin-4-one (C19 H21 N5 O S, 367.5 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, the…

Component
O3H
Formula
C19 H21 N5 O S
Class
ligand
Structures
2
PDB entries
1

Binding sites

O3H in 2 structures; the first of them:

  • 6XVW · Catalytic domain of human PARP-1 in complex with the inhibitor MC2050 · O3H A1111 · binds ASP766, ASN767, LEU769, ASP770, TRP861, HIS862, GLY863, ASN868 and 9 more
  • 6XVW · Catalytic domain of human parp-1 in complex with the inhibitor MC2050 · O3H A1111 · binds ASP766, ASN767, LEU769, ASP770, TRP861, HIS862, GLY863, ASN868 and 9 more

Residues it binds most

ASN 4, ASP 4, TYR 4, ARG 4, GLU 4, GLY 4, HIS 4, ILE 4, LEU 4, LYS 4 (residue and the binding sites it lines).

Found with

  • NI · Nickel (II) ion
  • EDO · 1,2-ethanediol

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