MolNFT v1 · #53069 · protein
Human bace (beta secretase) in complex with cyclohexanecarboxylic acid (2-(2-am ino-6-phenoxy-4H- quinazolin-3-yl)-2-cyclohexyl-ethyl)-amide
2WJO · Beta-secretase 1: “Human bace (beta secretase) in complex with cyclohexanecarboxylic acid (2-(2-am ino-6-phenoxy-4H…”. X-ray diffraction, 1 ligand (QUD), 1 pocket (best druggability 0.71). MolNFT v1 #53069 on GenesisL1: 3D…
- PDB
- 2WJO
- Type
- protein
- Length
- 380 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
- QUD
- Pockets
- 1 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 16% helix, 41% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-secretase 1 (EC 3.4.23.46) | protein | 380 | 16% helix, 41% strand | P56817 |
Ligands and binding sites
- QUD · 2-amino-3-{(1R)-1-cyclohexyl-2-[(cyclohexylcarbonyl)amino]ethyl}-6-phenoxyquinazolin-3-ium · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 598 | 0.71 | 0.79 | 60 | QUD |
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 2WJO · human Bace (beta secretase) in complex with Cyclohexanecarboxylic acid (2-(2-am… · 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 2WJO · PDBe 2WJO · UniProt P56817
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