MolNFT v1 · #167820 · protein
Structure of ALDH9A1 complexed with NAD+ in space group C222
6VWF · 4-trimethylaminobutyraldehyde dehydrogenase: “Structure of ALDH9A1 complexed with NAD+ in space group C222”. X-ray diffraction, 1 ligand (NAD), 8 pockets (best druggability 0.63). MolNFT v1 #167820 on GenesisL1: 3D structure…
- PDB
- 6VWF
- Type
- protein
- Length
- 900 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-trimethylaminobutyraldehyde dehydrogenase
- EC
- 1.2.1.47, 1.2.1.3, 1.2.1.19
- UniProt
- P49189
- Ligands
- NAD
- Pockets
- 8 · best druggability 0.63
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 4-trimethylaminobutyraldehyde dehydrogenase (EC 1.2.1.47, 1.2.1.3, 1.2.1.19) | protein | 450 | 41% helix, 22% strand | P49189 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 64 | 0.63 | 0.92 | 28 | empty |
| 2 | 240 | 0.62 | 0.81 | 28 | empty |
| 3 | 278 | 0.50 | 0.73 | 29 | empty |
| 4 | 144 | 0.40 | 0.73 | 19 | empty |
| 5 | 80 | 0.39 | 0.77 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 857 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 6VWF · Structure of ALDH9A1 complexed with NAD+ in space group C222 · the same entry in another collection · chain A against A, TM-score 1.00
- P49189 · AlphaFold monomer V2.0 prediction for 4-trimethylaminobutyraldehyde dehydrogenase (P49189) · a predicted model of the same protein · chain B against A, TM-score 0.97
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 P49189
- Elsewhere: RCSB PDB 6VWF · PDBe 6VWF · UniProt P49189
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