MolNFT v1 · #109012 · protein
Structure of human ALDH1A1 with inhibitor CM026
4WP7 · Retinal dehydrogenase 1: “Structure of human ALDH1A1 with inhibitor CM026”. X-ray diffraction, 3 ligands (3SR, YB, CL), 5 pockets (best druggability 0.66). MolNFT v1 #109012 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4WP7
- Type
- protein
- Length
- 494 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Retinal dehydrogenase 1
- EC
- 1.2.1.36
- UniProt
- P00352
- Ligands
- 3SR, YB, CL
- Pockets
- 5 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Retinal dehydrogenase 1 (EC 1.2.1.36) | protein | 494 | 41% helix, 21% strand | P00352 |
Ligands and binding sites
- 3SR · 8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione · ligand · chains A
- YB · Ytterbium (III) ion · metal · 2 copies
- 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 | 285 | 0.66 | 0.82 | 33 | 3SR |
| 2 | 285 | 0.61 | 0.79 | 40 | empty |
| 3 | 66 | 0.46 | 0.83 | 16 | empty |
| 4 | 77 | 0.39 | 0.78 | 16 | empty |
| 5 | 93 | 0.35 | 0.75 | 17 | empty |
Compared structures
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 P00352
- Elsewhere: RCSB PDB 4WP7 · PDBe 4WP7 · UniProt P00352
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