MolNFT v1 · #163635 · protein
Aromatic aminotransferase aroh (ARO8) form aspergillus fumigatus in complex with plp (internal aldimine)
6S8W · Aromatic aminotransferase ARO8, putative: “Aromatic aminotransferase aroh (ARO8) form aspergillus fumigatus in complex with plp (internal aldimine)”. X-ray diffraction, 1 ligand (PLP), 19 pockets (best druggability 0.83). MolNFT v1…
- PDB
- 6S8W
- Type
- protein
- Length
- 1,940 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aromatic aminotransferase ARO8, putative
- EC
- 2.6.1.-
- UniProt
- Q4X0F7
- Ligands
- PLP
- Pockets
- 19 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 42% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aromatic aminotransferase ARO8, putative (EC 2.6.1.-) | protein | 489 | 43% helix, 16% strand | Q4X0F7 |
| B | Aromatic aminotransferase ARO8, putative (EC 2.6.1.-) | protein | 491 | 41% helix, 16% strand | Q4X0F7 |
| C | Aromatic aminotransferase ARO8, putative (EC 2.6.1.-) | protein | 470 | 43% helix, 15% strand | Q4X0F7 |
| D | Aromatic aminotransferase ARO8, putative (EC 2.6.1.-) | protein | 490 | 41% helix, 16% strand | Q4X0F7 |
Ligands and binding sites
- PLP · Pyridoxal-5'-phosphate · ligand · 4 copies · chains A, B, C, D
- FMT · Formic acid · additive · 2 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 213 | 0.83 | 0.96 | 38 | FMT, PLP |
| 2 | 221 | 0.82 | 0.95 | 36 | FMT, PLP |
| 3 | 474 | 0.77 | 0.85 | 65 | PLP |
| 4 | 440 | 0.69 | 0.81 | 45 | PLP |
| 5 | 823 | 0.67 | 0.75 | 73 | empty |
Interfaces
4 interfaces between chains.
- A–B · 4212 Ų buried · 51 hydrogen bonds · protein-protein
- C–D · 4073 Ų buried · 52 hydrogen bonds · protein-protein
- B–C · 156 Ų buried · 0 hydrogen bonds · protein-protein
- A–C · 61 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 cofactor (pyridoxal phosphate Schiff base).
Compared structures
- 6S8W · Aromatic aminotransferase AroH (Aro8) form Aspergillus fumigatus in complex with PLP… · 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 Q4X0F7
- Elsewhere: RCSB PDB 6S8W · PDBe 6S8W · UniProt Q4X0F7
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