MolNFT v1 · #112681 · protein
Bace crystal structure with bicyclic aminothiazine inhibitor
4ZSP · Beta-secretase 1: “Bace crystal structure with bicyclic aminothiazine inhibitor”. X-ray diffraction, 1 ligand (4RZ), 5 pockets (best druggability 0.70). MolNFT v1 #112681 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4ZSP
- Type
- protein
- Length
- 779 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-secretase 1
- EC
- 3.4.23.46
- UniProt
- P56817
- Ligands
- 4RZ
- Pockets
- 5 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 16% helix, 39% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-secretase 1 (EC 3.4.23.46) | protein | 390 | 16% helix, 39% strand | P56817 |
| B | Beta-secretase 1 (EC 3.4.23.46) | protein | 389 | 16% helix, 39% strand | P56817 |
Ligands and binding sites
- 4RZ · N-[(4aS,6S,8aR)-2-amino-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-6-yl]-3-chlorobenzamide · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 452 | 0.70 | 0.81 | 50 | GOL |
| 2 | 509 | 0.67 | 0.78 | 40 | 4RZ |
| 3 | 330 | 0.65 | 0.81 | 37 | empty |
| 4 | 480 | 0.65 | 0.77 | 41 | 4RZ |
| 5 | 89 | 0.56 | 0.86 | 29 | empty |
Interfaces
1 interface between chains.
- A–B · 514 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 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 4ZSP · PDBe 4ZSP · UniProt P56817
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