MolNFT v1 · #94563 · protein
Design and synthesis of thiophene dihydroisoquinolins as novel bace-1 inhibitors
4I0E · Beta-secretase 1: “Design and synthesis of thiophene dihydroisoquinolins as novel bace-1 inhibitors”. X-ray diffraction, 2 ligands (1B8, ZN), 3 pockets (best druggability 0.67). MolNFT v1 #94563 on GenesisL1: 3D structure, binding…
- PDB
- 4I0E
- Type
- protein
- Length
- 393 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
- 1B8, ZN
- Pockets
- 3 · best druggability 0.67
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 | 393 | 15% helix, 40% strand | P56817 |
Ligands and binding sites
- 1B8 · 3-[2-bromo-4-(1H-pyrazol-4-yl)thiophen-3-yl]-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine · ligand · chains A
- ZN · Zinc ion · metal · 3 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 | 558 | 0.67 | 0.77 | 59 | 1B8 |
| 2 | 60 | 0.40 | 0.80 | 21 | empty |
| 3 | 78 | 0.33 | 0.74 | 19 | empty |
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 4I0E · Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors · 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 0.96
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 4I0E · PDBe 4I0E · UniProt P56817
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.