MolNFT v1 · #67568 · protein
Huntingtin amino-terminal region with 17 gln residues - crystal C92-a
3IO6 · Maltose-binding periplasmic protein, huntingtin fusion…: “Huntingtin amino-terminal region with 17 gln residues - crystal C92-a”. X-ray diffraction, 2 ligands (CA, ZN), 15 pockets (best druggability 0.73). MolNFT v1 #67568 on…
- PDB
- 3IO6
- Type
- protein
- Length
- 1,198 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Maltose-binding periplasmic protein, huntingtin fusion protein
- UniProt
- P0AEY0, P42858
- Ligands
- CA, ZN
- Pockets
- 15 · best druggability 0.73
Structure
x-ray diffraction · 3 distinct chains · 46% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Maltose-binding periplasmic protein, huntingtin fusion protein | protein | 400 | 44% helix, 19% strand | P0AEY0, P42858 |
| C | Maltose-binding periplasmic protein, huntingtin fusion protein | protein | 397 | 45% helix, 16% strand | P0AEY0, P42858 |
| B | Maltose-binding periplasmic protein, huntingtin fusion protein | protein | 401 | 48% helix, 18% strand | P0AEY0, P42858 |
Ligands and binding sites
- CA · Calcium ion · metal · 9 copies · chains A, C, B
- ZN · Zinc ion · metal · 5 copies · chains A, C, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 732 | 0.73 | 0.79 | 83 | empty |
| 2 | 674 | 0.71 | 0.78 | 86 | empty |
| 3 | 571 | 0.69 | 0.78 | 66 | empty |
| 4 | 363 | 0.61 | 0.77 | 46 | empty |
| 5 | 201 | 0.57 | 0.79 | 29 | empty |
Interfaces
3 interfaces between chains.
- A–C · 818 Ų buried · 6 hydrogen bonds · protein-protein
- A–B · 713 Ų buried · 2 hydrogen bonds · protein-protein
- C–B · 701 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 3IO6 · Huntingtin amino-terminal region with 17 Gln residues - crystal C92-a · 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 P0AEY0
- Every structure of UniProt P42858
- Elsewhere: RCSB PDB 3IO6 · PDBe 3IO6 · UniProt P0AEY0 · UniProt P42858
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