MolNFT v1 · #112577 · protein
BACE1 in complex with 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-(3- isopropoxybenzyl)-1,3,8-TRIAZASPIRO[4.5]DEC-3-en-2-one
4ZPE · Beta-secretase 1: “BACE1 in complex with 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-(3…”. X-ray diffraction, 1 ligand (4QA), 2 pockets (best druggability 0.69). MolNFT v1 #112577 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 4ZPE
- Type
- protein
- Length
- 369 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
- 4QA
- Pockets
- 2 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 16% helix, 42% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-secretase 1 (EC 3.4.23.46) | protein | 369 | 16% helix, 42% strand | P56817 |
Ligands and binding sites
- 4QA · 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-[3-(propan-2-yloxy)benzyl]-1,3,8-triazaspiro[4.5]dec-3-en-2-one · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 517 | 0.69 | 0.79 | 56 | 4QA |
| 2 | 50 | 0.26 | 0.74 | 15 | empty |
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 4ZPE · BACE1 in complex with 4-(cyclohexylamino)-1-(3-fluorophenyl)-8-(3-isopropoxybenzyl)-1,3,8… · 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 4ZPE · PDBe 4ZPE · UniProt P56817
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