Research workbench
Human tankyrase 2 - catalytic parp domain in complex with 1-methyl-3- (trifluoromethyl)-5H-BENZO[C][1,8]NAPHTYRIDINE-6-one
Analyse Human tankyrase 2 - catalytic parp domain in complex with 1-methyl-3… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3MHJ
- 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
- M3F, ZN, SO4
- Pockets
- 3 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 25% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tankyrase-2 (EC 2.4.2.30) | protein | 208 | 24% helix, 30% strand | Q9H2K2 |
| B | Tankyrase-2 (EC 2.4.2.30) | protein | 207 | 25% helix, 29% strand | Q9H2K2 |
Ligands and binding sites
- M3F · 1-methyl-3-(trifluoromethyl)benzo[c][1,8]naphthyridin-6(5H)-one · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
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 | 685 | 0.81 | 0.85 | 86 | M3F, SO4 |
| 2 | 284 | 0.70 | 0.84 | 44 | M3F, SO4 |
| 3 | 134 | 0.48 | 0.78 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 637 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 3MHJ · Human tankyrase 2 - catalytic PARP domain in complex with… · 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 3MHJ · PDBe 3MHJ · UniProt Q9H2K2
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