Research workbench
Structure of bace complexed to compound 1
Analyse Structure of bace complexed to compound 1 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2Q11
- Type
- protein
- Length
- 1,164 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-secretase 1
- EC
- 3.4.23.46
- UniProt
- P56817
- Ligands
- XX4
- Pockets
- 11 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 14% helix, 39% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Beta-secretase 1 (EC 3.4.23.46) | protein | 388 | 14% helix, 39% strand | P56817 |
Ligands and binding sites
- XX4 · 3-(2-amino-6-benzoylquinazolin-3(4H)-yl)-N-cyclohexyl-N-methylpropanamide · ligand · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 462 | 0.68 | 0.79 | 42 | XX4 |
| 2 | 476 | 0.67 | 0.78 | 37 | XX4 |
| 3 | 474 | 0.66 | 0.78 | 40 | XX4 |
| 4 | 167 | 0.65 | 0.86 | 38 | empty |
| 5 | 148 | 0.64 | 0.86 | 38 | empty |
Interfaces
2 interfaces between chains.
- A–C · 630 Ų buried · 9 hydrogen bonds · protein-protein
- A–B · 613 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 9 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 2Q11 · PDBe 2Q11 · UniProt P56817
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