Research workbench
Structure of human ALDH1A1 with inhibitor CM037
Analyse Structure of human ALDH1A1 with inhibitor CM037 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4X4L
- Type
- protein
- Length
- 493 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
- 3XG, NAI, YB, NA, CL
- Pockets
- 6 · best druggability 0.67
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 | 493 | 41% helix, 22% strand | P00352 |
Ligands and binding sites
- 3XG · Ethyl ({4-oxo-3-[3-(pyrrolidin-1-yl)propyl]-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}sulfanyl) acetate · ligand · chains A
- NAI · 1,4-dihydronicotinamide adenine dinucleotide · ligand · chains A
- YB · Ytterbium (III) ion · metal · 2 copies · chains A
- NA · Sodium ion · metal · chains A
- CL · Chloride ion · ion · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 287 | 0.67 | 0.82 | 33 | 3XG |
| 2 | 318 | 0.63 | 0.80 | 39 | YB, CL, NAI |
| 3 | 61 | 0.44 | 0.83 | 17 | empty |
| 4 | 67 | 0.38 | 0.78 | 16 | empty |
| 5 | 92 | 0.36 | 0.75 | 15 | 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 4X4L · PDBe 4X4L · UniProt P00352
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