MolNFT v1 · #108029 · protein
X-ray crystal structure of human tnks in complex with a small molecule inhibitor
4UUH · Tankyrase-1: “X-ray crystal structure of human tnks in complex with a small molecule inhibitor”. X-ray diffraction, 2 ligands (T40, ZN), 3 pockets (best druggability 0.65). MolNFT v1 #108029 on GenesisL1: 3D structure, binding sites…
- PDB
- 4UUH
- Type
- protein
- Length
- 204 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tankyrase-1
- EC
- 2.4.2.30
- UniProt
- O95271
- Ligands
- T40, ZN
- Pockets
- 3 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 24% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tankyrase-1 (EC 2.4.2.30) | protein | 204 | 24% helix, 28% strand | O95271 |
Ligands and binding sites
- T40 · 5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one · ligand · chains A
- ZN · Zinc ion · metal · chains A
- GOL · Glycerol · additive · 4 copies · chains A
- EDO · 1,2-ethanediol · additive · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 204 | 0.65 | 0.84 | 30 | GOL, T40 |
| 2 | 52 | 0.37 | 0.80 | 16 | empty |
| 3 | 65 | 0.32 | 0.76 | 22 | EDO |
Compared structures
- 4UUH · X-ray crystal structure of human TNKS in complex with a small molecule 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 O95271
- Elsewhere: RCSB PDB 4UUH · PDBe 4UUH · UniProt O95271
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