Research workbench
Structure of the catalytic domain of tankyrase 1 in complex with talazoparib
Analyse Structure of the catalytic domain of tankyrase 1 in complex with talazoparib in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7KKN
- Type
- protein
- Length
- 834 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Poly [ADP-ribose] polymerase
- EC
- 2.4.2.-
- UniProt
- Q59FX0
- Ligands
- 2YQ, ZN
- Pockets
- 11 · best druggability 0.78
Structure
x-ray diffraction · 3 distinct chains · 24% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Poly [ADP-ribose] polymerase (EC 2.4.2.-) | protein | 207 | 24% helix, 28% strand | Q59FX0 |
| B, D | Poly [ADP-ribose] polymerase (EC 2.4.2.-) | protein | 210 | 23% helix, 28% strand | Q59FX0 |
| C | Poly [ADP-ribose] polymerase (EC 2.4.2.-) | protein | 207 | 24% helix, 28% strand | Q59FX0 |
Ligands and binding sites
- 2YQ · (8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2, 4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one · ligand · 4 copies · chains A, B, C, D
- ZN · Zinc ion · metal · 4 copies · chains A, B, C, D
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 625 | 0.78 | 0.84 | 61 | 2YQ, MES |
| 2 | 515 | 0.73 | 0.82 | 58 | 2YQ |
| 3 | 446 | 0.70 | 0.80 | 45 | 2YQ |
| 4 | 324 | 0.63 | 0.79 | 32 | 2YQ |
| 5 | 141 | 0.62 | 0.86 | 26 | empty |
Interfaces
6 interfaces between chains.
- A–C · 965 Ų buried · 27 hydrogen bonds · protein-protein
- A–B · 596 Ų buried · 8 hydrogen bonds · protein-protein
- C–D · 292 Ų buried · 5 hydrogen bonds · protein-protein
- B–C · 50 Ų buried · 0 hydrogen bonds · protein-protein
- A–D · 45 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 7KKN · Structure of the catalytic domain of tankyrase 1 in complex with talazoparib · 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 Q59FX0
- Elsewhere: RCSB PDB 7KKN · PDBe 7KKN · UniProt Q59FX0
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