MolNFT v1 · #166210 · protein
BACE2 mutant in complex with a macrocyclic compound
6UJ1 · Beta-secretase 2: “BACE2 mutant in complex with a macrocyclic compound”. X-ray diffraction, 1 ligand (L3M), 2 pockets (best druggability 0.78). MolNFT v1 #166210 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6UJ1
- Type
- protein
- Length
- 724 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-secretase 2
- EC
- 3.4.23.45
- UniProt
- Q9Y5Z0
- Ligands
- L3M
- Pockets
- 2 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 14% helix, 41% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-secretase 2 (EC 3.4.23.45) | protein | 367 | 14% helix, 41% strand | Q9Y5Z0 |
| B | Beta-secretase 2 (EC 3.4.23.45) | protein | 357 | 14% helix, 42% strand | Q9Y5Z0 |
Ligands and binding sites
- L3M · (3S)-3-hydroxy-N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15, 17-hexaen-4-yl]methyl}-L-norleucinamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1130 | 0.78 | 0.80 | 107 | L3M |
| 2 | 66 | 0.38 | 0.78 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 454 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 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 Q9Y5Z0
- Elsewhere: RCSB PDB 6UJ1 · PDBe 6UJ1 · UniProt Q9Y5Z0
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