MolNFT v1 · #74569 · protein
Human tankyrase 2 - catalytic parp domain in complex with an inhibitor
3P0N · Tankyrase-2: “Human tankyrase 2 - catalytic parp domain in complex with an inhibitor”. X-ray diffraction, 3 ligands (BPU, ZN, SO4), 3 pockets (best druggability 0.82). MolNFT v1 #74569 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3P0N
- Type
- protein
- Length
- 415 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
- BPU, ZN, SO4
- Pockets
- 3 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 24% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tankyrase-2 (EC 2.4.2.30) | protein | 207 | 24% helix, 28% strand | Q9H2K2 |
| C | Tankyrase-2 (EC 2.4.2.30) | protein | 208 | 24% helix, 30% strand | Q9H2K2 |
Ligands and binding sites
- BPU · 7-bromopyrrolo[1,2-a]quinoxalin-4(5H)-one · ligand · 2 copies · chains A, C
- ZN · Zinc ion · metal · 2 copies · chains A, C
- SO4 · Sulfate ion · ion · 5 copies · chains A, C
- GOL · Glycerol · additive · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 665 | 0.82 | 0.86 | 75 | BPU, SO4 |
| 2 | 217 | 0.64 | 0.83 | 40 | BPU, SO4 |
| 3 | 94 | 0.36 | 0.74 | 18 | empty |
Interfaces
1 interface between chains.
- A–C · 583 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 3P0N · Human Tankyrase 2 - Catalytic PARP domain in complex with an inhibitor · 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 3P0N · PDBe 3P0N · UniProt Q9H2K2
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