Research workbench
Crystal structure of human aldehyde dehydrogenase 1A3 in complex with LQ43 inhibitor compound
Analyse Crystal structure of human aldehyde dehydrogenase 1A3 in complex with LQ43… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6TE5
- Type
- protein
- Length
- 964 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldehyde dehydrogenase family 1 member A3
- EC
- 1.2.1.36
- UniProt
- P47895
- Ligands
- NAD, N4Q
- Pockets
- 9 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aldehyde dehydrogenase family 1 member A3 (EC 1.2.1.36) | protein | 485 | 40% helix, 21% strand | P47895 |
| B | Aldehyde dehydrogenase family 1 member A3 (EC 1.2.1.36) | protein | 479 | 41% helix, 18% strand | P47895 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- N4Q · 6-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 656 | 0.83 | 0.87 | 45 | GOL |
| 2 | 439 | 0.68 | 0.80 | 58 | NAD |
| 3 | 485 | 0.67 | 0.79 | 49 | empty |
| 4 | 423 | 0.64 | 0.78 | 48 | empty |
| 5 | 315 | 0.64 | 0.80 | 35 | N4Q |
Interfaces
1 interface between chains.
- A–B · 2805 Ų buried · 50 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 6TE5 · Crystal structure of human Aldehyde dehydrogenase 1A3 in complex with LQ43 inhibitor… · the same entry in another collection · chain A against A, TM-score 1.00
- P47895 · AlphaFold monomer V2.0 prediction for aldehyde dehydrogenase family 1 member A3 (P47895) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P47895
- Elsewhere: RCSB PDB 6TE5 · PDBe 6TE5 · UniProt P47895
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.