MolNFT v1 · #59214 · protein

Bace-1 complexed with compound 1

3BRA · Beta-secretase 1: “Bace-1 complexed with compound 1”. X-ray diffraction, 1 ligand (AEF), 2 pockets (best druggability 0.62). MolNFT v1 #59214 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3BRA
Type: protein
Length: 370 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: AEF
Pockets: 2 · best druggability 0.62

Structure

x-ray diffraction · 1 distinct chain · 14% helix, 41% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Beta-secretase 1 (EC 3.4.23.46)	protein	370	14% helix, 41% strand	P56817

Ligands and binding sites

AEF · 4-(2-aminoethyl)phenol · ligand · 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.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	419	0.62	0.76	43	AEF
2	114	0.54	0.83	26	empty

Modifications

Observed in the structure: 3 disulfide (disulfide).

Compared structures

3BRA · BACE-1 complexed with compound 1 · 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 3BRA · PDBe 3BRA · UniProt P56817

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