MolNFT v1 · #82190 · protein
Crystal structure of human beta secretase in complex with nvp-BQQ711
3VF3 · Beta-secretase 1: “Crystal structure of human beta secretase in complex with nvp-BQQ711”. X-ray diffraction, 1 ligand (0GS), 3 pockets (best druggability 0.68). MolNFT v1 #82190 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 3VF3
- Type
- protein
- Length
- 375 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
- 0GS
- Pockets
- 3 · best druggability 0.68
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 | 375 | 16% helix, 42% strand | P56817 |
Ligands and binding sites
- 0GS · (3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide · ligand · 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 | 433 | 0.68 | 0.80 | 45 | 0GS |
| 2 | 138 | 0.46 | 0.77 | 29 | empty |
| 3 | 99 | 0.44 | 0.79 | 24 | empty |
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 3VF3 · PDBe 3VF3 · UniProt P56817
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