MolNFT v1 · #172573 · protein
Crystal structure of human aldehyde dehydrogenase 1A3 in complex with selective NR6 inhibitor compound
7A6Q: “Crystal structure of human aldehyde dehydrogenase 1A3 in complex with selective NR6 inhibitor compound”. X-ray diffraction, 4 ligands (NAD, R2Q, R2K). MolNFT v1 #172573 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7A6Q
- Type
- protein
- Length
- 978 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- UniProt
- P47895
- Ligands
- NAD, R2Q, R2K, NA
Structure
x-ray diffraction · 1 distinct chain.
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | — | protein | 489 | — | 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.
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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