MolNFT v1 · #165674 · protein
Structure of ALDH7A1 mutant E399G complexed with NAD
6U2X · Alpha-aminoadipic semialdehyde dehydrogenase: “Structure of ALDH7A1 mutant E399G complexed with NAD”. X-ray diffraction, 1 ligand (NAD), 20 pockets (best druggability 0.86). MolNFT v1 #165674 on GenesisL1: 3D structure, binding…
- PDB
- 6U2X
- Type
- protein
- Length
- 4,062 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
- NAD
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, H | Alpha-aminoadipic semialdehyde dehydrogenase (EC 1.2.1.31, 1.2.1.3, 1.2.1.8) | protein | 509 | 42% helix, 21% strand | P49419 |
| G | Alpha-aminoadipic semialdehyde dehydrogenase (EC 1.2.1.31, 1.2.1.3, 1.2.1.8) | protein | 499 | 42% helix, 22% strand | P49419 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 8 copies · chains A, B, C, D, 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 | 1138 | 0.86 | 0.88 | 85 | empty |
| 2 | 1107 | 0.86 | 0.87 | 90 | empty |
| 3 | 1172 | 0.86 | 0.87 | 90 | empty |
| 4 | 1144 | 0.86 | 0.87 | 86 | empty |
| 5 | 1157 | 0.86 | 0.87 | 71 | empty |
Interfaces
16 interfaces between chains.
- A–B · 3904 Ų buried · 64 hydrogen bonds · protein-protein
- E–F · 3896 Ų buried · 67 hydrogen bonds · protein-protein
- C–D · 3879 Ų buried · 65 hydrogen bonds · protein-protein
- G–H · 3450 Ų buried · 62 hydrogen bonds · protein-protein
- F–H · 960 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 6U2X · Structure of ALDH7A1 mutant E399G complexed with NAD · 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 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 6U2X · PDBe 6U2X · UniProt P49419
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