4BUE: Human tankyrase 2

Crystal structure of human tankyrase 2 in complex with 3-methyl-N-(4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl)butanamide. Determined by X-ray diffraction at 1.6 Å resolution. Released 30 Oct 2013.

Method: X-ray diffraction
Resolution: 1.6 Å
Organism: HOMO SAPIENS
Chains: 2
Atoms: 3,887
Mol. weight: 56.05 kDa
Ligands: ZN, JQF
Released: 30 Oct 2013

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

Secondary structure: helices and β-sheets

4BUE contains 21 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: 11 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	1116-1119	4
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
α-helix	1158-1160	3

Chain B: 10 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
α-helix	1158-1160	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

>4BUE_1 TANKYRASE-2 (chains A, B)
MHHHHHHSSGVDLGTENLYFQSMLNTSGSGTILIDLSPDDKEFQSVEEEMQSTVREHRDG
GHAGGIFNRYNILKIQKVCNKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHK
GFDERHAYIGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVT
LGKSFLQFSAMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRPEG

Ligands and cofactors

ID	Name	Formula	Copies
ZN	Zinc ion	Zn	2
JQF	3-methyl-N-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl)butanamide	C19 H19 N3 O2	2

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

Primary citation

Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones as Potent and Selective Tankyrase Inhibitors. Haikarainen, T., Koivunen, J., Narwal, M. et al. ChemMedChem (2013) 8:1978. DOI 10.1002/CMDC.201300337 · 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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