MolNFT v1 · #80438 · protein
Crystal structure of ARC4 from human tankyrase 2 in complex with peptide from human NUMA1 (chimeric peptide)
3TWV · Tankyrase-2: “Crystal structure of ARC4 from human tankyrase 2 in complex with peptide from human NUMA1 (chimeric peptide)”. X-ray diffraction, 1 ligand (SO4), 6 pockets (best druggability 0.76). MolNFT v1 #80438 on GenesisL1: 3D…
- PDB
- 3TWV
- Type
- protein
- Length
- 672 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tankyrase-2; Human NUMA1
- EC
- 2.4.2.30
- UniProt
- Q9H2K2
- Ligands
- SO4
- Pockets
- 6 · best druggability 0.76
Structure
x-ray diffraction · 6 distinct chains · 46% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tankyrase-2 (EC 2.4.2.30) | protein | 155 | 50% helix, 0% strand | Q9H2K2 |
| B, C | Tankyrase-2 (EC 2.4.2.30) | protein | 157 | 50% helix, 0% strand | Q9H2K2 |
| D | Tankyrase-2 (EC 2.4.2.30) | protein | 156 | 50% helix, 0% strand | Q9H2K2 |
| E | Human NUMA1 | protein | 12 | 0% helix, 0% strand | — |
| F, H | Human NUMA1 | protein | 11 | 0% helix, 0% strand | — |
| G | Human NUMA1 | protein | 13 | 0% helix, 0% strand | — |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 7 copies · chains A, H, C, D, E, B, F, G
- EDO · 1,2-ethanediol · additive · 6 copies · chains B, C, D, A, H, G
- PE8 · 3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol · additive · 3 copies · chains A, B, D, E, C, G
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 921 | 0.76 | 0.79 | 86 | PE8 |
| 2 | 250 | 0.54 | 0.76 | 38 | empty |
| 3 | 100 | 0.43 | 0.78 | 25 | empty |
| 4 | 140 | 0.42 | 0.74 | 22 | empty |
| 5 | 117 | 0.41 | 0.76 | 19 | SO4 |
Interfaces
12 interfaces between chains.
- C–G · 740 Ų buried · 13 hydrogen bonds · protein-protein
- D–H · 709 Ų buried · 16 hydrogen bonds · protein-protein
- A–E · 707 Ų buried · 15 hydrogen bonds · protein-protein
- B–F · 687 Ų buried · 14 hydrogen bonds · protein-protein
- A–C · 503 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (nonstandard).
Compared structures
- 3TWV · Crystal structure of ARC4 from human Tankyrase 2 in complex with peptide from human NUMA1… · 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 3TWV · PDBe 3TWV · UniProt Q9H2K2
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