MolNFT v1 · #1022 · protein
Structure of a hyperthermophilic tungstopterin enzyme, aldehyde ferredoxin oxidoreductase
1AOR: “Structure of a hyperthermophilic tungstopterin enzyme, aldehyde ferredoxin oxidoreductase”. X-ray diffraction, 4 ligands (SF4, PTE, NA), 6 pockets (best druggability 0.86). MolNFT v1 #1022 on GenesisL1: 3D structure, binding sites…
- PDB
- 1AOR
- Type
- protein
- Length
- 1,210 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldehyde ferredoxin oxidoreductase
- UniProt
- Q51739
- Ligands
- SF4, PTE, NA, FE
- Pockets
- 6 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Aldehyde ferredoxin oxidoreductase | protein | 605 | 45% helix, 14% strand | Q51739 |
Ligands and binding sites
- SF4 · Iron/sulfur cluster · ligand · 2 copies · chains A, B
- PTE · Tungstopterin cofactor · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · 2 copies · chains A, B
- FE · Fe (III) ion · metal · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 516 | 0.86 | 0.92 | 66 | NA, SF4, PTE |
| 2 | 512 | 0.86 | 0.92 | 66 | NA, SF4, PTE |
| 3 | 169 | 0.46 | 0.75 | 28 | empty |
| 4 | 131 | 0.41 | 0.75 | 17 | empty |
| 5 | 107 | 0.38 | 0.75 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1314 Ų buried · 38 hydrogen bonds · protein-protein
Compared structures
- 1AOR · Structure of a hyperthermophilic tungstopterin enzyme, aldehyde ferredoxin oxidoreductase · the same entry in another collection · chain A against A, TM-score 1.00
- Q51739 · AlphaFold monomer V2.0 prediction for tungsten-containing aldehyde ferredoxin… · a predicted model of the same protein · 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 Q51739
- Elsewhere: RCSB PDB 1AOR · PDBe 1AOR · UniProt Q51739
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