MolNFT v1 · #51807 · protein
Human bace-1 in complex with N-((1S,2R)-1-benzyl-2-hydroxy-3-((1,1,5- TRIMETHYLHEXYL)AMINO)PROPYL)-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl) benzamide
2VIE · Beta-secretase 1: “Human bace-1 in complex with N-((1S,2R)-1-benzyl-2-hydroxy-3-((1,1,5…”. X-ray diffraction, 1 ligand (VG0), 3 pockets (best druggability 0.69). MolNFT v1 #51807 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 2VIE
- Type
- protein
- Length
- 373 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
- VG0
- Pockets
- 3 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 15% helix, 42% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-secretase 1 (EC 3.4.23.46) | protein | 373 | 15% helix, 42% strand | P56817 |
Ligands and binding sites
- VG0 · N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 354 | 0.69 | 0.82 | 51 | VG0 |
| 2 | 92 | 0.45 | 0.80 | 21 | empty |
| 3 | 58 | 0.30 | 0.75 | 19 | empty |
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 2VIE · PDBe 2VIE · UniProt P56817
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