MolNFT v1 · #104077 · protein
Synthesis, characterization and PK/PD studies of a series of spirocyclic pyranochromene BACE1 inhibitors
4PZX · Beta-secretase 1: “Synthesis, characterization and PK/PD studies of a series of spirocyclic pyranochromene BACE1 inhibitors”. X-ray diffraction, 2 ligands (2X5, NI), 3 pockets (best druggability 0.69). MolNFT v1 #104077 on…
- PDB
- 4PZX
- Type
- protein
- Length
- 400 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
- 2X5, NI
- Pockets
- 3 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 15% helix, 39% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-secretase 1 (EC 3.4.23.46) | protein | 400 | 15% helix, 39% strand | P56817 |
Ligands and binding sites
- 2X5 · (4R,4a'R,10a'R)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine · ligand · chains A
- NI · Nickel (II) ion · metal · 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 | 635 | 0.69 | 0.77 | 69 | 2X5 |
| 2 | 55 | 0.30 | 0.75 | 15 | empty |
| 3 | 54 | 0.27 | 0.74 | 16 | empty |
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 4PZX · Synthesis, Characterization and PK/PD Studies of a Series of Spirocyclic Pyranochromene… · 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 4PZX · PDBe 4PZX · UniProt P56817
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