MolNFT v1 · #94593 · protein
Design and synthesis of thiophene dihydroisoquinolins as novel bace-1 inhibitors
4I1C · Beta-secretase 1: “Design and synthesis of thiophene dihydroisoquinolins as novel bace-1 inhibitors”. X-ray diffraction, 2 ligands (1BE, ZN), 4 pockets (best druggability 0.67). MolNFT v1 #94593 on GenesisL1: 3D structure, binding…
- PDB
- 4I1C
- Type
- protein
- Length
- 378 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
- 1BE, ZN
- Pockets
- 4 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 17% helix, 41% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-secretase 1 (EC 3.4.23.46) | protein | 378 | 17% helix, 41% strand | P56817 |
Ligands and binding sites
- 1BE · N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-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
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 443 | 0.67 | 0.79 | 44 | 1BE |
| 2 | 66 | 0.30 | 0.74 | 16 | empty |
| 3 | 64 | 0.26 | 0.72 | 17 | empty |
| 4 | 52 | 0.23 | 0.72 | 18 | empty |
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 4I1C · 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 4I1C · PDBe 4I1C · UniProt P56817
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