MolNFT v1 · #81441 · protein
Crystal structure of BACE1 with its inhibitor
3UQU · Beta-secretase 1: “Crystal structure of BACE1 with its inhibitor”. X-ray diffraction, 4 ligands (URE, ZPX, SO4), 1 pocket (best druggability 0.68). MolNFT v1 #81441 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3UQU
- Type
- protein
- Length
- 374 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
- URE, ZPX, SO4, CL
- Pockets
- 1 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 15% helix, 40% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-secretase 1 (EC 3.4.23.46) | protein | 374 | 15% helix, 40% strand | P56817 |
Ligands and binding sites
- URE · Urea · ligand · 2 copies · chains A
- ZPX · N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-1-phenyl-4-(1H-pyrazol-1-yl)butan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide · ligand · chains A
- SO4 · Sulfate ion · ion · 3 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
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 372 | 0.68 | 0.81 | 51 | ZPX |
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 3UQU · PDBe 3UQU · UniProt P56817
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