2PAX: The Catalytic Fragment Of Poly(Adp-Ribose) Polymerase Complexed With 4-Amino-1,8-Naphthalimide

Citation:
Abstract
Inhibitors of poly(ADP-ribose) polymerase (PARP, EC 2.4.2.30) are of clinical interest because they have potential for improving radiation therapy and chemotherapy of cancer. The refined binding structures of four such inhibitors are reported together with the refined structure of the unligated catalytic fragment of the enzyme. Following their design, all inhibitors bind at the position of the nicotinamide moiety of the substrate NAD+. The observed binding mode suggests inhibitor improvements that avoid other NAD(+)-binding enzymes. Because the binding pocket of NAD+ has been strongly conserved during evolution, the homology with ADP-ribosylating bacterial toxins could be used to extend the bound nicotinamide, which is marked by the inhibitors, to the full NAD+ molecule.
PDB ID: 2PAXDownload
MMDB ID: 58140
PDB Deposition Date: 1997/11/25
Updated in MMDB: 2012/12
Experimental Method:
x-ray diffraction
Resolution: 2.4  Å
Source Organism:
Similar Structures:
Biological Unit for 2PAX: monomeric; determined by author
Molecular Components in 2PAX
Label Count Molecule
Protein (1 molecule)
1
Poly(adp-ribose) Polymerase(Gene symbol: PARP1)
Molecule annotation
Chemical (1 molecule)
1
1
* Click molecule labels to explore molecular sequence information.

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