MolNFT v1 · #91472 · protein
Crystal structure of HTT36Q3H
4FEC · Maltose-binding periplasmic PROTEIN,HUNTINGTIN: “Crystal structure of HTT36Q3H”. X-ray diffraction, 1 ligand (ZN), 20 pockets (best druggability 0.74). MolNFT v1 #91472 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4FEC
- Type
- protein
- Length
- 1,213 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
- ZN
- Pockets
- 20 · best druggability 0.74
Structure
x-ray diffraction · 3 distinct chains · 48% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Maltose-binding periplasmic PROTEIN,HUNTINGTIN | protein | 402 | 46% helix, 18% strand | P0AEX9, P42858 |
| B | Maltose-binding periplasmic PROTEIN,HUNTINGTIN | protein | 401 | 49% helix, 19% strand | P0AEX9, P42858 |
| C | Maltose-binding periplasmic PROTEIN,HUNTINGTIN | protein | 410 | 49% helix, 17% strand | P0AEX9, P42858 |
Ligands and binding sites
- ZN · Zinc ion · metal · 31 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 874 | 0.74 | 0.78 | 101 | empty |
| 2 | 228 | 0.58 | 0.79 | 41 | empty |
| 3 | 306 | 0.58 | 0.77 | 52 | empty |
| 4 | 206 | 0.56 | 0.79 | 30 | ZN |
| 5 | 193 | 0.55 | 0.79 | 34 | empty |
Interfaces
3 interfaces between chains.
- A–C · 1015 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 817 Ų buried · 7 hydrogen bonds · protein-protein
- B–C · 774 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4FEC · Crystal Structure of Htt36Q3H · 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 4FEC · PDBe 4FEC · UniProt P0AEX9 · UniProt P42858
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