4ZZX: PARP2 catalytic domain

Structure of PARP2 catalytic domain bound to an isoindolinone inhibitor. Determined by X-ray diffraction at 1.65 Å resolution. Released 12 Aug 2015.

Method: X-ray diffraction
Resolution: 1.65 Å
Organism: HOMO SAPIENS
Chains: 2
Atoms: 5,927
Mol. weight: 82.7 kDa
Ligands: FSU
Released: 12 Aug 2015

Explore 4ZZX in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

4ZZX contains 42 α-helices and 34 β-strands across 2 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 20 helices, 17 β-strands

Element	Residues	Length	Sheet
α-helix	236-245	10
α-helix	248-257	10
β-strand	260	1	1
α-helix	267-269	3
α-helix	272-290	19
α-helix	296-308	13
β-strand	311	1	1
α-helix	317-320	4
α-helix	324-346	23
α-helix	348-350	3
α-helix	357-365	9
β-strand	367-371	5	2
α-helix	377-388	12
β-strand	397-409	13	2
α-helix	412-415	4
β-strand	423-429	7	2
α-helix	432-434	3
α-helix	435-441	7
α-helix	445-447	3
α-helix	452-454	3
β-strand	461-463	3	3
β-strand	464	1	2
α-helix	467-471	5
α-helix	472-474	3
β-strand	482-491	10	2
β-strand	495-498	4	3
α-helix	505-508	4
β-strand	514-517	4	3
β-strand	519-523	5	4
α-helix	525-527	3
β-strand	529-531	3	2
β-strand	534-536	3	2
β-strand	541-543	3	4
β-strand	554-556	3	4
β-strand	558-561	4	3
α-helix	564-566	3
β-strand	567-579	13	2

Chain B: 22 helices, 17 β-strands

Element	Residues	Length	Sheet
α-helix	236-245	10
α-helix	248-257	10
β-strand	260	1	5
α-helix	267-269	3
α-helix	272-290	19
α-helix	296-308	13
β-strand	311	1	5
α-helix	317-320	4
α-helix	324-346	23
α-helix	348-350	3
α-helix	357-365	9
β-strand	367-371	5	6
α-helix	372-373	2
α-helix	377-388	12
β-strand	397-409	13	6
α-helix	412-415	4
β-strand	423-429	7	6
α-helix	432-434	3
α-helix	435-441	7
α-helix	445-447	3
α-helix	452-454	3
β-strand	461-463	3	7
β-strand	464	1	6
α-helix	467-471	5
α-helix	472-474	3
β-strand	482-491	10	6
β-strand	495-498	4	7
α-helix	505-508	4
β-strand	514-517	4	7
α-helix	518	1
β-strand	519-523	5	8
α-helix	525-527	3
β-strand	529-531	3	6
β-strand	534-536	3	6
β-strand	541-543	3	8
β-strand	554-556	3	8
β-strand	558-561	4	7
α-helix	564-566	3
β-strand	567-579	13	6

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Poly [ADP-ribose] polymerase 2	A, B	protein	363	HOMO SAPIENS	Q9UGN5 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>4ZZX_1 POLY [ADP-RIBOSE] POLYMERASE 2 (chains A, B)
GPSLKSPLKPESQLDLRVQELIKLICNVQAMEEMMMEMKYNTKKAPLGKLTVAQIKAGYQ
SLKKIEDCIRAGQHGRALMEACNEFYTRIPHDFGLRTPPLIRTQKELSEKIQLLEALGDI
EIAIKLVKTELQSPEHPLDQHYRNLHCALRPLDHESYEFKVISQYLQSTHAPTHSDYTMT
LLDLFEVEKDGEKEAFREDLHNRMLLWHGSRMSNWVGILSHGLRIAPPEAPITGYMFGKG
IYFADMSSKSANYCFASRLKNTGLLLLSEVALGQCNELLEANPKAEGLLQGKHSTKGLGK
MAPSSAHFVTLNGSTVPLGPASDTGILNPDGYTLNYNEYIVYNPNQVRMRYLLKVQFNFL
QLW

Ligands and cofactors

ID	Name	Formula	Copies
FSU	2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide	C13 H16 N2 O3	2

Primary citation

Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy. Papeo, G.M.E., Posteri, H., Borghi, D. et al. J Med Chem (2015) 58:6875. DOI 10.1021/ACS.JMEDCHEM.5B00680 · PubMed

Other PDB entries of the same protein (UniProt Q9UGN5 (AlphaFold model), which also has an AlphaFold model), best resolution first:

5D5K 1.9 Å, Crystal Structure NLS from human PARP-2 complexed with Importin alpha delta IBB
3KJD 1.95 Å, Human poly(ADP-ribose) polymerase 2, catalytic fragment in complex with an inhibitor…
3KCZ 2.0 Å, Human poly(ADP-ribose) polymerase 2, catalytic fragment in complex with an inhibitor…
7R59 2.0 Å, PARP2 catalytic domain in complex with OUL245
4TVJ 2.1 Å, Human ARTD2 (PARP2) - catalytic domain in complex with olaparib
8HKO 2.1 Å, Mutated human ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to Rucaparib
9IM8 2.1 Å, Mutated ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to a pyrimidine…
9ZQB 2.1 Å, Nucleosome with an SSB at SHL -2.8 in complex with human PARP2 and HPF1, Class 1
4ZZY 2.2 Å, Structure of human PARP2 catalytic domain bound to an isoindolinone inhibitor
6F1K 2.2 Å, Structure of ARTD2/PARP2 WGR domain bound to double strand DNA without 5'phosphate
8HLJ 2.24 Å, Mutated human ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to Olaparib…
9ZQC 2.37 Å, Nucleosome with an SSB at SHL -2.8 in complex with human PARP2 and HPF1, Class 2

Browse structure collections

About this viewer

MolViewer shows 4ZZX directly in your browser with nothing to install. Switch between cartoon, ball-and-stick, spacefill and surface views, color by chain, secondary structure or B-factor, measure distances, angles and dihedrals, and share or embed the view.