MolNFT v1 · #67591 · protein
Huntingtin amino-terminal region with 17 gln residues - crystal C99
3IOV · Maltose-binding periplasmic PROTEIN,HUNTINGTIN: “Huntingtin amino-terminal region with 17 gln residues - crystal C99”. X-ray diffraction, 2 ligands (CA, ZN), 16 pockets (best druggability 0.64). MolNFT v1 #67591 on GenesisL1: 3D…
- PDB
- 3IOV
- Type
- protein
- Length
- 1,205 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Maltose-binding periplasmic PROTEIN,HUNTINGTIN
- UniProt
- P0AEX9, P42858
- Ligands
- CA, ZN
- Pockets
- 16 · best druggability 0.64
Structure
x-ray diffraction · 3 distinct chains · 46% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Maltose-binding periplasmic PROTEIN,HUNTINGTIN | protein | 405 | 45% helix, 16% strand | P0AEX9, P42858 |
| B | Maltose-binding periplasmic PROTEIN,HUNTINGTIN | protein | 398 | 47% helix, 17% strand | P0AEX9, P42858 |
| C | Maltose-binding periplasmic PROTEIN,HUNTINGTIN | protein | 402 | 47% helix, 14% strand | P0AEX9, P42858 |
Ligands and binding sites
- CA · Calcium ion · metal · 7 copies · chains A, B, C
- ZN · Zinc 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, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 307 | 0.64 | 0.80 | 53 | empty |
| 2 | 91 | 0.62 | 0.88 | 22 | empty |
| 3 | 312 | 0.60 | 0.77 | 45 | empty |
| 4 | 337 | 0.60 | 0.77 | 46 | empty |
| 5 | 136 | 0.59 | 0.84 | 25 | empty |
Interfaces
3 interfaces between chains.
- A–B · 860 Ų buried · 6 hydrogen bonds · protein-protein
- A–C · 835 Ų buried · 2 hydrogen bonds · protein-protein
- B–C · 701 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 3IOV · Huntingtin amino-terminal region with 17 Gln residues - crystal C99 · 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 3IOV · PDBe 3IOV · UniProt P0AEX9 · UniProt P42858
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