MolNFT v1 · #46876 · protein
X-ray crystal structure of beta secretase complexed with 2- aminoquinoline
2OHL · Beta-secretase 1: “X-ray crystal structure of beta secretase complexed with 2- aminoquinoline”. X-ray diffraction, 2 ligands (2AQ, IOD), 2 pockets (best druggability 0.61). MolNFT v1 #46876 on GenesisL1: 3D structure, binding sites…
- PDB
- 2OHL
- Type
- protein
- Length
- 377 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
- 2AQ, IOD
- Pockets
- 2 · best druggability 0.61
Structure
x-ray diffraction · 1 distinct chain · 16% helix, 40% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-secretase 1 (EC 3.4.23.46) | protein | 377 | 16% helix, 40% strand | P56817 |
Ligands and binding sites
- 2AQ · Quinolin-2-amine · ligand · chains A
- IOD · Iodide ion · ion · 3 copies · chains A
- DMS · Dimethyl sulfoxide · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 399 | 0.61 | 0.77 | 32 | 2AQ |
| 2 | 175 | 0.59 | 0.82 | 39 | empty |
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 2OHL · X-ray crystal structure of beta secretase complexed with 2-aminoquinoline · 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 0.98
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 2OHL · PDBe 2OHL · UniProt P56817
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