MolNFT v1 · #81119 · protein
Tankyrase-1 complexed with nvp-XAV939
3UH4: “Tankyrase-1 complexed with nvp-XAV939”. X-ray diffraction, 3 ligands (XAV, ZN, SO4), 4 pockets (best druggability 0.81). MolNFT v1 #81119 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3UH4
- Type
- protein
- Length
- 420 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tankyrase-1
- EC
- 2.4.2.30
- UniProt
- O95271
- Ligands
- XAV, ZN, SO4
- Pockets
- 4 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 23% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tankyrase-1 (EC 2.4.2.30) | protein | 209 | 22% helix, 28% strand | O95271 |
| B | Tankyrase-1 (EC 2.4.2.30) | protein | 211 | 24% helix, 28% strand | O95271 |
Ligands and binding sites
- XAV · 2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 7 copies · chains A, B
- GOL · Glycerol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 800 | 0.81 | 0.84 | 106 | XAV, GOL |
| 2 | 87 | 0.41 | 0.78 | 20 | SO4 |
| 3 | 84 | 0.40 | 0.78 | 20 | SO4 |
| 4 | 101 | 0.38 | 0.75 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 987 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
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 O95271
- Elsewhere: RCSB PDB 3UH4 · PDBe 3UH4 · UniProt O95271
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