MolNFT v1 · #164934 · protein
Crystal structure of human aldehyde dehydrogenase 1A3 in complex with LQ43 inhibitor compound
6TE5 · Aldehyde dehydrogenase family 1 member A3: “Crystal structure of human aldehyde dehydrogenase 1A3 in complex with LQ43 inhibitor compound”. X-ray diffraction, 2 ligands (NAD, N4Q), 9 pockets (best druggability 0.83). MolNFT v1…
- 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
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