MolNFT v1 · #158781 · protein
Structure of ALDH7A1 mutant N167S complexed with NAD
6O4E · Alpha-aminoadipic semialdehyde dehydrogenase: “Structure of ALDH7A1 mutant N167S complexed with NAD”. X-ray diffraction, 2 ligands (NAD, MG), 20 pockets (best druggability 0.86). MolNFT v1 #158781 on GenesisL1: 3D structure, binding…
- PDB
- 6O4E
- Type
- protein
- Length
- 4,067 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, MG
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, E, G | Alpha-aminoadipic semialdehyde dehydrogenase (EC 1.2.1.31, 1.2.1.3, 1.2.1.8) | protein | 508 | 42% helix, 21% strand | P49419 |
| D, F, H | Alpha-aminoadipic semialdehyde dehydrogenase (EC 1.2.1.31, 1.2.1.3, 1.2.1.8) | protein | 509 | 41% helix, 22% strand | P49419 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 8 copies · chains A, B, C, D, E, F, G, H
- MG · Magnesium ion · metal · 6 copies
- 1PE · Pentaethylene glycol · additive · 4 copies · chains B, C, G, H
- PG4 · Tetraethylene glycol · additive · 3 copies · chains A, D, E
- P6G · Hexaethylene glycol · additive · chains F
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 | 1165 | 0.86 | 0.87 | 93 | PG4, 1PE |
| 2 | 1175 | 0.86 | 0.87 | 89 | 1PE |
| 3 | 1166 | 0.86 | 0.87 | 66 | empty |
| 4 | 1165 | 0.86 | 0.87 | 89 | 1PE, PG4 |
| 5 | 1175 | 0.86 | 0.87 | 94 | PG4, P6G |
Interfaces
16 interfaces between chains.
- G–H · 3932 Ų buried · 64 hydrogen bonds · protein-protein
- C–D · 3914 Ų buried · 61 hydrogen bonds · protein-protein
- E–F · 3860 Ų buried · 60 hydrogen bonds · protein-protein
- A–B · 3802 Ų buried · 63 hydrogen bonds · protein-protein
- E–G · 989 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 6O4E · Structure of ALDH7A1 mutant N167S 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 D 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 6O4E · PDBe 6O4E · UniProt P49419
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