MolNFT v1 · #158785 · protein
Structure of ALDH7A1 mutant E399D complexed with alpha-aminoadipate
6O4I · Alpha-aminoadipic semialdehyde dehydrogenase: “Structure of ALDH7A1 mutant E399D complexed with alpha-aminoadipate”. X-ray diffraction, 1 ligand (UN1), 20 pockets (best druggability 0.86). MolNFT v1 #158785 on GenesisL1: 3D…
- PDB
- 6O4I
- Type
- protein
- Length
- 4,072 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alpha-aminoadipic semialdehyde dehydrogenase
- EC
- 1.2.1.31, 1.2.1.3, 1.2.1.8
- UniProt
- P49419
- Ligands
- UN1
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H | Alpha-aminoadipic semialdehyde dehydrogenase (EC 1.2.1.31, 1.2.1.3, 1.2.1.8) | protein | 509 | 43% helix, 21% strand | P49419 |
Ligands and binding sites
- UN1 · 2-aminohexanedioic acid · ligand · 8 copies · chains A, B, C, D, E, F, G, H
- EDO · 1,2-ethanediol · additive · 16 copies · chains A, D, B, C, E, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1096 | 0.86 | 0.88 | 86 | empty |
| 2 | 1153 | 0.86 | 0.87 | 93 | empty |
| 3 | 1161 | 0.86 | 0.87 | 66 | empty |
| 4 | 1127 | 0.86 | 0.87 | 86 | empty |
| 5 | 1197 | 0.86 | 0.87 | 87 | EDO |
Interfaces
16 interfaces between chains.
- E–F · 3956 Ų buried · 62 hydrogen bonds · protein-protein
- G–H · 3950 Ų buried · 65 hydrogen bonds · protein-protein
- C–D · 3931 Ų buried · 62 hydrogen bonds · protein-protein
- A–B · 3910 Ų buried · 66 hydrogen bonds · protein-protein
- F–H · 1005 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 6O4I · Structure of ALDH7A1 mutant E399D complexed with alpha-aminoadipate · the same entry in another collection · chain H against H, TM-score 1.00
- P49419 · AlphaFold monomer V2.0 prediction for alpha-aminoadipic semialdehyde dehydrogenase… · a predicted model of the same protein · chain E 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 P49419
- Elsewhere: RCSB PDB 6O4I · PDBe 6O4I · UniProt P49419
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