MolNFT v1 · #122059 · protein
Crystal structure of BACE1 in complex with 3-(2-amino-6-(O-tolyl) quinolin-3-yl)-N-(3,3-DIMETHYLBUTYL)PROPANAMIDE
5IE1 · Beta-secretase 1: “Crystal structure of BACE1 in complex with 3-(2-amino-6-(O-tolyl)…”. X-ray diffraction, 2 ligands (6BS, IOD), 2 pockets (best druggability 0.67). MolNFT v1 #122059 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5IE1
- Type
- protein
- Length
- 361 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
- 6BS, IOD
- Pockets
- 2 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 15% helix, 39% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-secretase 1 (EC 3.4.23.46) | protein | 361 | 15% helix, 39% strand | P56817 |
Ligands and binding sites
- 6BS · 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide · ligand · chains A
- IOD · Iodide ion · ion · 4 copies · chains A
- GOL · Glycerol · additive · 2 copies · 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 | 476 | 0.67 | 0.78 | 41 | 6BS |
| 2 | 241 | 0.61 | 0.80 | 42 | GOL |
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 5IE1 · Crystal structure of BACE1 in complex with 3-(2-amino-6-(o-tolyl)quinolin-3-yl)-N-(3,3-dim… · 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 5IE1 · PDBe 5IE1 · UniProt P56817
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