MolNFT v1 · #121726 · protein
Crystal structure of BACE1 in complex with aminoquinoline inhibitor 6
5I3X · Beta-secretase 1: “Crystal structure of BACE1 in complex with aminoquinoline inhibitor 6”. X-ray diffraction, 1 ligand (68J), 1 pocket (best druggability 0.71). MolNFT v1 #121726 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 5I3X
- 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
- 68J
- Pockets
- 1 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 17% helix, 42% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-secretase 1 (EC 3.4.23.46) | protein | 373 | 17% helix, 42% strand | P56817 |
Ligands and binding sites
- 68J · N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide · ligand · chains A
- GOL · Glycerol · additive · 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 | 556 | 0.71 | 0.80 | 60 | 68J, GOL |
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 5I3X · PDBe 5I3X · UniProt P56817
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