MolNFT v1 · #77908 · protein
Structure of bace-1 (beta-secretase) in complex with 6-(thiophen-3- YL)QUINOLIN-2-amine
3RSX · Beta-secretase 1: “Structure of bace-1 (beta-secretase) in complex with 6-(thiophen-3- YL)QUINOLIN-2-amine”. X-ray diffraction, 2 ligands (RSV, IOD), 3 pockets (best druggability 0.70). MolNFT v1 #77908 on GenesisL1: 3D structure…
- PDB
- 3RSX
- Type
- protein
- Length
- 375 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
- RSV, IOD
- Pockets
- 3 · best druggability 0.70
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 | 375 | 15% helix, 40% strand | P56817 |
Ligands and binding sites
- RSV · 6-(thiophen-3-yl)quinolin-2-amine · ligand · chains A
- IOD · Iodide ion · ion · 4 copies · 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 | 449 | 0.70 | 0.81 | 47 | RSV |
| 2 | 77 | 0.43 | 0.80 | 20 | empty |
| 3 | 70 | 0.32 | 0.75 | 13 | empty |
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 3RSX · Structure of Bace-1 (Beta-Secretase) in Complex with 6-(Thiophen-3-yl)quinolin-2-amine · 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 0.98
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 3RSX · PDBe 3RSX · UniProt P56817
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