5NUT: TNKS2

Crystal structure of TNKS2 in complex with 2-[4-(propan-2-yloxy)phenyl]-3,4-dihydroquinazolin-4-one. Determined by X-ray diffraction at 1.6 Å resolution. Released 14 Mar 2018.

Method: X-ray diffraction
Resolution: 1.6 Å
Organism: Homo sapiens
Chains: 2
Atoms: 3,831
Mol. weight: 55.95 kDa
Ligands: 9A8, ZN
Released: 14 Mar 2018

Explore 5NUT in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

5NUT contains 19 α-helices and 22 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: 10 helices, 11 β-strands

Element	Residues	Length	Sheet
β-strand	954-957	4	1
α-helix	958-959	2
α-helix	963-974	12
β-strand	992-1001	10	1
α-helix	1003-1018	16
β-strand	1026-1031	6	1
α-helix	1036-1042	7
α-helix	1046-1048	3
β-strand	1050	1	2
β-strand	1058	1	2
β-strand	1059-1062	4	1
α-helix	1065-1069	5
α-helix	1075-1077	3
β-strand	1094-1102	9	1
β-strand	1106-1111	6	1
α-helix	1117-1119	3
β-strand	1124-1129	6	1
α-helix	1135-1137	3
β-strand	1138-1141	4	1
α-helix	1144-1146	3
β-strand	1147-1157	11	1

Chain B: 9 helices, 11 β-strands

Element	Residues	Length	Sheet
β-strand	954-957	4	3
α-helix	958-959	2
α-helix	963-974	12
β-strand	992-1001	10	3
α-helix	1003-1019	17
β-strand	1026-1031	6	3
α-helix	1036-1042	7
α-helix	1046-1048	3
β-strand	1050	1	4
β-strand	1058	1	4
β-strand	1059-1062	4	3
α-helix	1065-1069	5
α-helix	1075-1077	3
β-strand	1094-1102	9	3
β-strand	1106-1111	6	3
α-helix	1116-1119	4
β-strand	1124-1129	6	3
β-strand	1138-1141	4	3
α-helix	1144-1146	3
β-strand	1147-1157	11	3

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Tankyrase-2	A, B	protein	240	Homo sapiens	Q9H2K2 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>5NUT_1 Tankyrase-2 (chains A, B)
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDG
GHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHK
GFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVT
LGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG

Ligands and cofactors

ID	Name	Formula	Copies
9A8	2-(4-propan-2-yloxyphenyl)-3~{H}-quinazolin-4-one	C17 H16 N2 O2	2
ZN	Zinc ion	Zn	2

Water and common crystallization additives (GOL, SO4) are not listed.

Primary citation

2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors. Nkizinkiko, Y., Desantis, J., Koivunen, J. et al. Sci Rep (2018) 8:1680-1680. DOI 10.1038/s41598-018-19872-3 · PubMed

Other PDB entries of the same protein (UniProt Q9H2K2 (AlphaFold model), which also has an AlphaFold model), best resolution first:

5BXO 1.33 Å, Human Tankyrase-2 in Complex with Macrocyclised Extended Peptide cp4n2m3
5BXU 1.35 Å, Human Tankyrase-2 in Complex with Macrocyclised Extended Peptide cp4n4m5
5NWG 1.4 Å, Crystal structure of TNKS2 in complex with 7-chloro-2-{4-[(2-hydroxyethyl)(methyl)amino]p…
5NWD 1.45 Å, Crystal structure of TNKS2 in complex with 2-[4-(diethylamino)phenyl]-3,4-dihydroquinazol…
4PNL 1.5 Å, Crystal structure of TNKS-2 in complex with DR2313.
5NVE 1.5 Å, Crystal structure of TNKS2 in complex with 2-(4-ethoxyphenyl)-3,4-dihydroquinazolin-4-one
5NWC 1.5 Å, Crystal structure of TNKS2 in complex with 2-(2-aminophenyl)-3,4-dihydroquinazolin-4-one
7CE4 1.5 Å, Tankyrase2 catalytic domain in complex with K-476
5JRT 1.53 Å, Crystal structure of the human Tankyrase 2 (TNKS2) SAM domain (DH902/924RE)
3TWR 1.55 Å, Crystal structure of ARC4 from human Tankyrase 2 in complex with peptide from human 3BP2
5C5R 1.55 Å, Crystal structure of human tankyrase-2 in complex with a pyranopyridone inhibitor
5NVF 1.55 Å, Crystal structure of TNKS2 in complex with 2-[4-(pyridin-2-yl)phenyl]-3,4-dihydroquinazol…

Browse structure collections

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