MolNFT v1 · #99569 · protein
Human tankyrase 2 - catalytic parp domain in complex with an inhibitor UPF1854
4M7B · Tankyrase-2: “Human tankyrase 2 - catalytic parp domain in complex with an inhibitor UPF1854”. X-ray diffraction, 3 ligands (28C, ZN, SO4), 4 pockets (best druggability 0.80). MolNFT v1 #99569 on GenesisL1: 3D structure, binding…
- PDB
- 4M7B
- Type
- protein
- Length
- 412 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tankyrase-2
- EC
- 2.4.2.30
- UniProt
- Q9H2K2
- Ligands
- 28C, ZN, SO4
- Pockets
- 4 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 24% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Tankyrase-2 (EC 2.4.2.30) | protein | 206 | 24% helix, 29% strand | Q9H2K2 |
Ligands and binding sites
- 28C · 4-{2-[(6-methyl[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]ethyl}phenol · ligand · 2 copies · chains A, C
- ZN · Zinc ion · metal · 2 copies · chains A, C
- SO4 · Sulfate ion · ion · 4 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 453 | 0.80 | 0.88 | 63 | 28C, SO4 |
| 2 | 295 | 0.65 | 0.81 | 43 | 28C, SO4 |
| 3 | 151 | 0.50 | 0.78 | 21 | empty |
| 4 | 90 | 0.35 | 0.74 | 17 | empty |
Interfaces
1 interface between chains.
- A–C · 634 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4M7B · Human tankyrase 2 - catalytic Parp domain in complex with an inhibitor UPF1854 · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q9H2K2
- Elsewhere: RCSB PDB 4M7B · PDBe 4M7B · UniProt Q9H2K2
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