MolNFT v1 · #40395 · protein
Crystal structure of hydroxyethyl secondary amine-based peptidomimetic inhibitor of human beta-secretase (bace)
2IQG · Beta-secretase 1: “Crystal structure of hydroxyethyl secondary amine-based peptidomimetic inhibitor of human beta-secretase…”. X-ray diffraction, 1 ligand (F2I), 1 pocket (best druggability 0.72). MolNFT v1 #40395 on GenesisL1: 3D…
- PDB
- 2IQG
- 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
- F2I
- Pockets
- 1 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 16% helix, 41% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-secretase 1 (EC 3.4.23.46) | protein | 375 | 16% helix, 41% strand | P56817 |
Ligands and binding sites
- F2I · N'-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-iodobenzyl)amino]propyl}-5-methyl-N,N-dipropylisophthalamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 488 | 0.72 | 0.81 | 69 | F2I |
Compared structures
- 2IQG · Crystal Structure of Hydroxyethyl Secondary Amine-based Peptidomimetic Inhibitor of Human… · 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 2IQG · PDBe 2IQG · UniProt P56817
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