MolNFT v1 · #109371 · protein
Structure ALDH7A1 inactivated by 4-diethylaminobenzaldehyde
4X0U · Alpha-aminoadipic semialdehyde dehydrogenase: “Structure ALDH7A1 inactivated by 4-diethylaminobenzaldehyde”. X-ray diffraction, 2 ligands (3W9, MG), 20 pockets (best druggability 0.82). MolNFT v1 #109371 on GenesisL1: 3D structure…
- PDB
- 4X0U
- Type
- protein
- Length
- 1,933 residues
- Chains
- 4
- 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
- 3W9, MG
- Pockets
- 20 · best druggability 0.82
Structure
x-ray diffraction · 4 distinct chains · 44% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Alpha-aminoadipic semialdehyde dehydrogenase (EC 1.2.1.31, 1.2.1.3, 1.2.1.8) | protein | 477 | 44% helix, 22% strand | P49419 |
| B | Alpha-aminoadipic semialdehyde dehydrogenase (EC 1.2.1.31, 1.2.1.3, 1.2.1.8) | protein | 484 | 45% helix, 22% strand | P49419 |
| C | Alpha-aminoadipic semialdehyde dehydrogenase (EC 1.2.1.31, 1.2.1.3, 1.2.1.8) | protein | 485 | 44% helix, 22% strand | P49419 |
| D | Alpha-aminoadipic semialdehyde dehydrogenase (EC 1.2.1.31, 1.2.1.3, 1.2.1.8) | protein | 487 | 45% helix, 22% strand | P49419 |
Ligands and binding sites
- 3W9 · 4-(diethylamino)benzaldehyde · ligand · 4 copies · chains A, B, C, D
- MG · Magnesium ion · metal · chains C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 881 | 0.82 | 0.84 | 108 | 3W9 |
| 2 | 711 | 0.80 | 0.84 | 86 | 3W9 |
| 3 | 616 | 0.75 | 0.82 | 67 | empty |
| 4 | 290 | 0.74 | 0.87 | 31 | empty |
| 5 | 218 | 0.67 | 0.85 | 24 | empty |
Interfaces
4 interfaces between chains.
- C–D · 2125 Ų buried · 37 hydrogen bonds · protein-protein
- A–B · 2088 Ų buried · 37 hydrogen bonds · protein-protein
- B–C · 357 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 75 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 covalent (covalent ligand).
Compared structures
- 4X0U · Structure ALDH7A1 inactivated by 4-diethylaminobenzaldehyde · the same entry in another collection · chain D against D, TM-score 1.00
- P49419 · AlphaFold monomer V2.0 prediction for alpha-aminoadipic semialdehyde dehydrogenase… · a predicted model of the same protein · chain B against A, TM-score 0.98
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 4X0U · PDBe 4X0U · UniProt P49419
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