MolNFT v1 · #105683 · protein
Crystal structure of BACE1 in complex with aminooxazoline xanthene inhibitor 2
4RCE · Beta-secretase 1: “Crystal structure of BACE1 in complex with aminooxazoline xanthene inhibitor 2”. X-ray diffraction, 2 ligands (3LN, IOD), 1 pocket (best druggability 0.73). MolNFT v1 #105683 on GenesisL1: 3D structure, binding…
- PDB
- 4RCE
- Type
- protein
- Length
- 364 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
- 3LN, IOD
- Pockets
- 1 · best druggability 0.73
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 | 364 | 15% helix, 42% strand | P56817 |
Ligands and binding sites
- 3LN · (4S)-2'-(2,2-dimethylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine · ligand · chains A
- IOD · Iodide ion · ion · 3 copies · 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 | 585 | 0.73 | 0.80 | 59 | 3LN |
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 4RCE · Crystal structure of BACE1 in complex with aminooxazoline xanthene inhibitor 2 · the same entry in another collection · chain A against A, TM-score 1.00
- P56817 · AlphaFold monomer V2.0 prediction for beta-secretase 1 (P56817) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 4RCE · PDBe 4RCE · UniProt P56817
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