MolNFT v1 · #23055 · protein
Hydrocinnamic acid-bound structure of hexamutant + A293D mutant of E. COLI aspartate aminotransferase
1TOI: “Hydrocinnamic acid-bound structure of hexamutant + A293D mutant of E. COLI aspartate aminotransferase”. X-ray diffraction, 1 ligand (HCI), 4 pockets (best druggability 0.53). MolNFT v1 #23055 on GenesisL1: 3D structure, binding…
- PDB
- 1TOI
- 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
- HCI
- Pockets
- 4 · best druggability 0.53
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aspartate aminotransferase (EC 2.6.1.1) | protein | 396 | 49% helix, 14% strand | P00509 |
Ligands and binding sites
- HCI · Hydrocinnamic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 128 | 0.53 | 0.81 | 19 | HCI |
| 2 | 125 | 0.43 | 0.77 | 26 | empty |
| 3 | 85 | 0.33 | 0.74 | 18 | empty |
| 4 | 61 | 0.26 | 0.72 | 16 | empty |
Modifications
Observed in the structure: 1 modified (cofactor).
Compared structures
- 1TOI · Hydrocinnamic acid-bound structure of Hexamutant + A293D mutant of E. coli aspartate… · 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 1TOI · PDBe 1TOI · UniProt P00509
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