Research workbench
Lead generation of BACE1 inhibitors by coupling non-amidine new warheads to a known binding scaffold
Analyse Lead generation of BACE1 inhibitors by coupling non-amidine new warheads to a… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4B0Q
- Type
- protein
- Length
- 369 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
- GMF
- Pockets
- 3 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 15% helix, 42% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-secretase 1 (EC 3.4.23.46) | protein | 369 | 15% helix, 42% strand | P56817 |
Ligands and binding sites
- GMF · 2-[[3-(3-methoxyphenyl)phenyl]-(4-pyridyl)methyl]guanidine · ligand · chains A
- ACT · Acetate ion · additive · 3 copies · 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 | 543 | 0.69 | 0.78 | 42 | GMF, ACT |
| 2 | 84 | 0.46 | 0.81 | 20 | empty |
| 3 | 71 | 0.36 | 0.78 | 19 | empty |
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 4B0Q · Lead Generation of BACE1 Inhibitors by Coupling Non-amidine New Warheads to a Known… · 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 4B0Q · PDBe 4B0Q · UniProt P56817
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