MolNFT v1 · #179148 · protein
Crystal structure of human ALDH1A1 bound to compound (R)-28
7JWS · Retinal dehydrogenase 1: “Crystal structure of human ALDH1A1 bound to compound (R)-28”. X-ray diffraction, 3 ligands (VLY, YB, CL), 5 pockets (best druggability 0.70). MolNFT v1 #179148 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7JWS
- Type
- protein
- Length
- 494 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Retinal dehydrogenase 1
- UniProt
- V9HW83
- Ligands
- VLY, YB, CL
- Pockets
- 5 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Retinal dehydrogenase 1 | protein | 494 | 41% helix, 21% strand | V9HW83 |
Ligands and binding sites
- VLY · 1-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one · ligand · chains A
- YB · Ytterbium (III) ion · metal · 2 copies · chains A
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 295 | 0.70 | 0.84 | 33 | VLY |
| 2 | 333 | 0.64 | 0.79 | 44 | empty |
| 3 | 77 | 0.40 | 0.78 | 23 | empty |
| 4 | 86 | 0.40 | 0.77 | 17 | empty |
| 5 | 85 | 0.34 | 0.75 | 20 | empty |
Compared structures
- 7JWS · Crystal structure of human ALDH1A1 bound to compound (R)-28 · the same entry in another collection · chain A against A, TM-score 1.00
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 V9HW83
- Elsewhere: RCSB PDB 7JWS · PDBe 7JWS · UniProt V9HW83
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