MolNFT v1 · #23051 · protein
Unliganded structure of hexamutant + A293D mutant of E. COLI aspartate aminotransferase
1TOE: “Unliganded structure of hexamutant + A293D mutant of E. COLI aspartate aminotransferase”. X-ray diffraction, 1 ligand (SO4), 6 pockets (best druggability 0.47). MolNFT v1 #23051 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 1TOE
- Type
- protein
- Length
- 396 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aspartate aminotransferase
- EC
- 2.6.1.1
- UniProt
- P00509
- Ligands
- SO4
- Pockets
- 6 · best druggability 0.47
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aspartate aminotransferase (EC 2.6.1.1) | protein | 396 | 48% helix, 14% strand | P00509 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 148 | 0.47 | 0.77 | 20 | SO4 |
| 2 | 113 | 0.43 | 0.77 | 23 | empty |
| 3 | 92 | 0.42 | 0.78 | 23 | empty |
| 4 | 99 | 0.38 | 0.75 | 27 | empty |
| 5 | 90 | 0.34 | 0.74 | 18 | empty |
Modifications
Observed in the structure: 1 modified (cofactor).
Compared structures
- 1TOE · Unliganded structure of Hexamutant + A293D mutant of E. coli aspartate aminotransferase · the same entry in another collection · chain A against A, TM-score 1.00
- P00509 · AlphaFold monomer V2.0 prediction for aspartate aminotransferase (P00509) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P00509
- Elsewhere: RCSB PDB 1TOE · PDBe 1TOE · UniProt P00509
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