MolNFT v1 · #67587 · protein
Huntingtin amino-terminal region with 17 gln residues - crystal C95
3IOR · Maltose-binding protein, huntingtin fusion protein: “Huntingtin amino-terminal region with 17 gln residues - crystal C95”. X-ray diffraction, 2 ligands (ZN, CA), 16 pockets (best druggability 0.76). MolNFT v1 #67587 on GenesisL1: 3D…
- PDB
- 3IOR
- Type
- protein
- Length
- 1,202 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Maltose-binding protein, huntingtin fusion protein
- UniProt
- P0AEX9, P42858
- Ligands
- ZN, CA
- Pockets
- 16 · best druggability 0.76
Structure
x-ray diffraction · 3 distinct chains · 46% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Maltose-binding protein, huntingtin fusion protein | protein | 390 | 47% helix, 19% strand | P0AEX9, P42858 |
| B | Maltose-binding protein, huntingtin fusion protein | protein | 412 | 44% helix, 17% strand | P0AEX9, P42858 |
| C | Maltose-binding protein, huntingtin fusion protein | protein | 400 | 46% helix, 19% strand | P0AEX9, P42858 |
Ligands and binding sites
- ZN · Zinc ion · metal · 6 copies · chains A, B, C
- CA · Calcium ion · metal · 6 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 501 | 0.76 | 0.84 | 44 | CA |
| 2 | 326 | 0.66 | 0.81 | 55 | empty |
| 3 | 301 | 0.65 | 0.81 | 56 | empty |
| 4 | 235 | 0.65 | 0.83 | 45 | empty |
| 5 | 269 | 0.62 | 0.80 | 30 | empty |
Interfaces
3 interfaces between chains.
- B–C · 858 Ų buried · 3 hydrogen bonds · protein-protein
- A–B · 642 Ų buried · 1 hydrogen bond · protein-protein
- A–C · 619 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 3IOR · Huntingtin amino-terminal region with 17 Gln residues - crystal C95 · 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 P0AEX9
- Every structure of UniProt P42858
- Elsewhere: RCSB PDB 3IOR · PDBe 3IOR · UniProt P0AEX9 · UniProt P42858
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