MolNFT v1 · #109370 · protein
Structure ALDH7A1 inactivated by 4-diethylaminobenzaldehyde and complexed with NAD+
4X0T · Alpha-aminoadipic semialdehyde dehydrogenase: “Structure ALDH7A1 inactivated by 4-diethylaminobenzaldehyde and complexed with NAD+”. X-ray diffraction, 2 ligands (NAD, 3W9), 17 pockets (best druggability 0.86). MolNFT v1 #109370 on…
- PDB
- 4X0T
- Type
- protein
- Length
- 2,035 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
- NAD, 3W9
- Pockets
- 17 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D | Alpha-aminoadipic semialdehyde dehydrogenase (EC 1.2.1.31, 1.2.1.3, 1.2.1.8) | protein | 509 | 41% helix, 21% strand | P49419 |
| C | Alpha-aminoadipic semialdehyde dehydrogenase (EC 1.2.1.31, 1.2.1.3, 1.2.1.8) | protein | 508 | 41% helix, 21% strand | P49419 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- 3W9 · 4-(diethylamino)benzaldehyde · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1139 | 0.86 | 0.87 | 88 | empty |
| 2 | 1165 | 0.86 | 0.87 | 89 | empty |
| 3 | 694 | 0.86 | 0.89 | 84 | empty |
| 4 | 709 | 0.85 | 0.89 | 86 | empty |
| 5 | 1198 | 0.85 | 0.86 | 71 | empty |
Interfaces
6 interfaces between chains.
- A–B · 3770 Ų buried · 63 hydrogen bonds · protein-protein
- C–D · 3695 Ų buried · 68 hydrogen bonds · protein-protein
- A–C · 925 Ų buried · 3 hydrogen bonds · protein-protein
- B–D · 912 Ų buried · 2 hydrogen bonds · protein-protein
- A–D · 894 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 covalent (covalent ligand).
Compared structures
- 4X0T · Structure ALDH7A1 inactivated by 4-diethylaminobenzaldehyde and complexed with NAD+ · 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 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 P49419
- Elsewhere: RCSB PDB 4X0T · PDBe 4X0T · UniProt P49419
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