MolNFT v1 · #81443 · protein
Crystal structure of BACE1 with its inhibitor
3UQW · Beta-secretase 1: “Crystal structure of BACE1 with its inhibitor”. X-ray diffraction, 2 ligands (ZPY, SO4), 2 pockets (best druggability 0.72). MolNFT v1 #81443 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3UQW
- Type
- protein
- Length
- 375 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-secretase 1
- EC
- 3.4.23.46
- UniProt
- P56817
- Ligands
- ZPY, SO4
- Pockets
- 2 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 15% helix, 39% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-secretase 1 (EC 3.4.23.46) | protein | 375 | 15% helix, 39% strand | P56817 |
Ligands and binding sites
- ZPY · ethyl 1-{(2S,3S)-3-[(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino]-2-hydroxy-4-phenylbutyl}-1H-pyrazole-4-carboxylate · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 50 | 0.72 | 0.98 | 18 | empty |
| 2 | 441 | 0.70 | 0.81 | 54 | ZPY |
Modifications
Observed in the structure: 3 disulfide (disulfide).
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 P56817
- Elsewhere: RCSB PDB 3UQW · PDBe 3UQW · UniProt P56817
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