MolNFT v1 · #109027 · protein
Structure of human ALDH1A1 with inhibitor CM053
4WPN · Retinal dehydrogenase 1: “Structure of human ALDH1A1 with inhibitor CM053”. X-ray diffraction, 3 ligands (3ST, YB, CL), 5 pockets (best druggability 0.75). MolNFT v1 #109027 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4WPN
- 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
- 3ST, YB, CL
- Pockets
- 5 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Retinal dehydrogenase 1 (EC 1.2.1.36) | protein | 494 | 41% helix, 22% strand | P00352 |
Ligands and binding sites
- 3ST · 1-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}piperidine-4-carboxamide · ligand · chains A
- YB · Ytterbium (III) ion · metal · 2 copies · chains A
- CL · Chloride ion · ion · 3 copies · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 599 | 0.75 | 0.82 | 65 | 3ST |
| 2 | 70 | 0.37 | 0.78 | 16 | empty |
| 3 | 56 | 0.37 | 0.79 | 14 | empty |
| 4 | 84 | 0.34 | 0.75 | 18 | empty |
| 5 | 53 | 0.30 | 0.76 | 13 | 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 4WPN · PDBe 4WPN · UniProt P00352
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