MolNFT v1 · #52912 · protein
Human bace-1 in complex with 1-ethyl-N-((1S,2R)-2-hydroxy-3-(((3- (METHYLOXY)PHENYL)METHYL)AMINO)-1-(PHENYLMETHYL)PROPYL)-4-(2-oxo-1- pyrrolidinyl)-1H-indole-6-carboxamide
2WEZ · Beta-secretase 1: “Human bace-1 in complex with 1-ethyl-N-((1S,2R)-2-hydroxy-3-(((3…”. X-ray diffraction, 1 ligand (ZYE), 3 pockets (best druggability 0.68). MolNFT v1 #52912 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 2WEZ
- Type
- protein
- Length
- 372 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
- ZYE
- Pockets
- 3 · best druggability 0.68
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 | 372 | 15% helix, 42% strand | P56817 |
Ligands and binding sites
- ZYE · N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-1-ethyl-4-(2-oxopyrrolidin-1-yl)-1H-indole-6-carboxamide · ligand · 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 | 365 | 0.68 | 0.81 | 45 | ZYE |
| 2 | 104 | 0.45 | 0.79 | 26 | empty |
| 3 | 98 | 0.44 | 0.79 | 22 | empty |
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 2WEZ · Human BACE-1 in complex with 1-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl)methyl)… · 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 2WEZ · PDBe 2WEZ · UniProt P56817
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