MolNFT v1 · #135095 · protein
Crystal structure of beta-site app-cleaving enzyme 1 complexed with N- (3-((4AS,7AS)-2-amino-4,4A,5,6-tetrahydro-7AH-FURO[2,3-D][1, 3]THIAZIN-7A-yl)-4-fluorophenyl)-5-bromo-2-pyridinecarboxamide
5TOL · Beta-secretase 1: “Crystal structure of beta-site app-cleaving enzyme 1 complexed with N…”. X-ray diffraction, 1 ligand (7H3), 1 pocket (best druggability 0.66). MolNFT v1 #135095 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5TOL
- Type
- protein
- Length
- 374 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
- 7H3
- Pockets
- 1 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 14% helix, 40% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-secretase 1 (EC 3.4.23.46) | protein | 374 | 14% helix, 40% strand | P56817 |
Ligands and binding sites
- 7H3 · N-{3-[(4ar,7ar)-2-amino-4,4A,5,6-tetrahydro-7AH-furo[2, 3-d][1,3]thiazin-7A-yl]-4-fluorophenyl}-5-bromopyridine-2-carboxamide · 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 | 533 | 0.66 | 0.77 | 56 | 7H3 |
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
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 5TOL · PDBe 5TOL · UniProt P56817
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