MolNFT v1 · #80436 · protein
Crystal structure of ARC4 from human tankyrase 2 in complex with peptide from human MCL1 (chimeric peptide)
3TWT · Tankyrase-2: “Crystal structure of ARC4 from human tankyrase 2 in complex with peptide from human MCL1 (chimeric peptide)”. X-ray diffraction, 1 ligand (SO4), 7 pockets (best druggability 0.74). MolNFT v1 #80436 on GenesisL1: 3D…
- PDB
- 3TWT
- Type
- protein
- Length
- 687 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tankyrase-2; Human MCL1
- EC
- 2.4.2.30
- UniProt
- Q9H2K2
- Ligands
- SO4
- Pockets
- 7 · best druggability 0.74
Structure
x-ray diffraction · 7 distinct chains · 44% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tankyrase-2 (EC 2.4.2.30) | protein | 156 | 49% helix, 0% strand | Q9H2K2 |
| B | Tankyrase-2 (EC 2.4.2.30) | protein | 155 | 50% helix, 0% strand | Q9H2K2 |
| C, D | Tankyrase-2 (EC 2.4.2.30) | protein | 160 | 48% helix, 0% strand | Q9H2K2 |
| E | Human MCL1 | protein | 12 | 0% helix, 0% strand | — |
| F | Human MCL1 | protein | 13 | 0% helix, 0% strand | — |
| G | Human MCL1 | protein | 16 | 0% helix, 0% strand | — |
| H | Human MCL1 | protein | 15 | 0% helix, 0% strand | — |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 4 copies · chains A, B, E, F, D
- EDO · 1,2-ethanediol · additive · 10 copies · chains A, E, F, B, C, D, H
- PE8 · 3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol · additive · 2 copies · chains C, G
- 2PE · Nonaethylene glycol · additive · chains A, B, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 658 | 0.74 | 0.80 | 59 | 2PE, EDO, SO4 |
| 2 | 65 | 0.59 | 0.90 | 20 | EDO |
| 3 | 341 | 0.56 | 0.75 | 51 | EDO |
| 4 | 106 | 0.47 | 0.80 | 21 | EDO |
| 5 | 133 | 0.45 | 0.77 | 19 | empty |
Interfaces
14 interfaces between chains.
- B–F · 757 Ų buried · 13 hydrogen bonds · protein-protein
- C–G · 736 Ų buried · 10 hydrogen bonds · protein-protein
- D–H · 708 Ų buried · 12 hydrogen bonds · protein-protein
- A–E · 703 Ų buried · 10 hydrogen bonds · protein-protein
- A–C · 513 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (nonstandard).
Compared structures
- 3TWT · Crystal structure of ARC4 from human Tankyrase 2 in complex with peptide from human MCL1… · 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 3TWT · PDBe 3TWT · UniProt Q9H2K2
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