MolNFT v1 · #161320 · protein
Structure of human aldehyde dehydrogenase 9A1 in P21 space group
6QAO · 4-trimethylaminobutyraldehyde dehydrogenase: “Structure of human aldehyde dehydrogenase 9A1 in P21 space group”. X-ray diffraction, 20 pockets (best druggability 0.90). MolNFT v1 #161320 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6QAO
- Type
- protein
- Length
- 3,749 residues
- Chains
- 8
- 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
- Pockets
- 20 · best druggability 0.90
Structure
x-ray diffraction · 5 distinct chains · 42% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | 4-trimethylaminobutyraldehyde dehydrogenase (EC 1.2.1.47, 1.2.1.3, 1.2.1.19) | protein | 470 | 41% helix, 21% strand | P49189 |
| B, G | 4-trimethylaminobutyraldehyde dehydrogenase (EC 1.2.1.47, 1.2.1.3, 1.2.1.19) | protein | 469 | 42% helix, 21% strand | P49189 |
| D, H | 4-trimethylaminobutyraldehyde dehydrogenase (EC 1.2.1.47, 1.2.1.3, 1.2.1.19) | protein | 468 | 42% helix, 21% strand | P49189 |
| E | 4-trimethylaminobutyraldehyde dehydrogenase (EC 1.2.1.47, 1.2.1.3, 1.2.1.19) | protein | 465 | 42% helix, 21% strand | P49189 |
| F | 4-trimethylaminobutyraldehyde dehydrogenase (EC 1.2.1.47, 1.2.1.3, 1.2.1.19) | protein | 470 | 41% helix, 21% strand | P49189 |
Ligands and binding sites
- PEG · Di(hydroxyethyl)ether · additive · chains B
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 | 1177 | 0.90 | 0.93 | 130 | empty |
| 2 | 916 | 0.90 | 0.92 | 86 | empty |
| 3 | 825 | 0.82 | 0.84 | 106 | empty |
| 4 | 1028 | 0.76 | 0.78 | 107 | empty |
| 5 | 279 | 0.75 | 0.87 | 38 | empty |
Interfaces
16 interfaces between chains.
- C–D · 2905 Ų buried · 36 hydrogen bonds · protein-protein
- G–H · 2889 Ų buried · 35 hydrogen bonds · protein-protein
- A–B · 2876 Ų buried · 34 hydrogen bonds · protein-protein
- E–F · 2800 Ų buried · 34 hydrogen bonds · protein-protein
- A–D · 1236 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 6QAO · Structure of human aldehyde dehydrogenase 9A1 in P21 space group · the same entry in another collection · chain H against H, TM-score 1.00
- P49189 · AlphaFold monomer V2.0 prediction for 4-trimethylaminobutyraldehyde dehydrogenase (P49189) · a predicted model of the same protein · chain E against A, TM-score 0.94
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 6QAO · PDBe 6QAO · UniProt P49189
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