Research workbench
Crystal structure of human aldehyde dehydrogenase 1A3 in complex with selective NR6 inhibitor compound
Analyse Crystal structure of human aldehyde dehydrogenase 1A3 in complex with selective… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7A6Q
- Type
- protein
- Length
- 978 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, R2Q, R2K, NA
- Pockets
- 11 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Aldehyde dehydrogenase family 1 member A3 (EC 1.2.1.36) | protein | 489 | 41% helix, 20% strand | P47895 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- R2Q · 3-(2-phenylimidazo[1,2-a]pyridin-6-yl) benzenecarbonitrile · ligand · 2 copies · chains A, B
- R2K · (3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium · ligand · chains B
- NA · Sodium ion · metal · 4 copies · chains A, B
- GOL · Glycerol · additive · 7 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 732 | 0.82 | 0.86 | 47 | GOL |
| 2 | 509 | 0.68 | 0.79 | 55 | NA |
| 3 | 473 | 0.67 | 0.79 | 52 | NA |
| 4 | 378 | 0.66 | 0.79 | 44 | NAD |
| 5 | 360 | 0.63 | 0.79 | 45 | NAD, GOL |
Interfaces
1 interface between chains.
- A–B · 2840 Ų buried · 56 hydrogen bonds · protein-protein
Compared structures
- 7A6Q · Crystal structure of human aldehyde dehydrogenase 1A3 in complex with selective NR6… · 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 B 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 7A6Q · PDBe 7A6Q · UniProt P47895
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