7R59: PARP2 catalytic domain

PARP2 catalytic domain in complex with OUL245. Determined by X-ray diffraction at 2.0 Å resolution. Released 25 Jan 2023.

Method: X-ray diffraction
Resolution: 2.0 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,981
Mol. weight: 40.18 kDa
Ligands: I5F
Released: 25 Jan 2023

Explore 7R59 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

7R59 contains 19 α-helices and 17 β-strands across 1 chain. 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: 19 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	272-291	20
α-helix	295-308	14
β-strand	311	1	1
α-helix	317-320	4
α-helix	324-346	23
α-helix	357-364	8
β-strand	367-371	5	2
α-helix	377-388	12
β-strand	398-409	12	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
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
α-helix	552-553	2
β-strand	554-556	3	4
β-strand	558-561	4	3
α-helix	564-566	3
β-strand	567-578	12	2

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Poly [ADP-ribose] polymerase 2	A	protein	351	Homo sapiens	Q9UGN5 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>7R59_1 Poly [ADP-ribose] polymerase 2 (chains A)
SMDLRVQELIKLICNVQAMEEMMMEMKYNTKKAPLGKLTVAQIKAGYQSLKKIEDCIRAG
QHGRALMEACNEFYTRIPHDFGLRTPPLIRTQKELSEKIQLLEALGDIEIAIKLVKTELQ
SPEHPLDQHYRNLHCALRPLDHESYEFKVISQYLQSTHAPTHSDYTMTLLDLFEVEKDGE
KEAFREDLHNRMLLWHGSRMSNWVGILSHGLRIAHPEAPITGYMFGKGIYFADMSSKSAN
YCFASRLKNTGLLLLSEVALGQCNELLEANPKAEGLLQGKHSTKGLGKMAPSSAHFVTLN
GSTVPLGPASDTGILNPDGYTLNYNEYIVYNPNQVRMRYLLKVQFNFLQLW

Ligands and cofactors

ID	Name	Formula	Copies
I5F	[1,2,4]triazolo[3,4-b][1,3]benzothiazol-6-ol	C8 H5 N3 O S	1

Water and common crystallization additives (GOL) are not listed.

Primary citation

[1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes. Murthy, S., Nizi, M.G., Maksimainen, M.M. et al. J Med Chem (2023) 66:1301-1320. DOI 10.1021/acs.jmedchem.2c01460 · PubMed

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

4ZZX 1.65 Å, Structure of PARP2 catalytic domain bound to an isoindolinone inhibitor
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…
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

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