MolNFT v1 · #70333 · protein

BACE1 in complex with the aminohydantoin compound 4G

3LHG · Beta-secretase 1: “BACE1 in complex with the aminohydantoin compound 4G”. X-ray diffraction, 1 ligand (Z81), 1 pocket (best druggability 0.71). MolNFT v1 #70333 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3LHG
Type: protein
Length: 369 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: Z81
Pockets: 1 · best druggability 0.71

Structure

x-ray diffraction · 1 distinct chain · 16% helix, 43% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Beta-secretase 1 (EC 3.4.23.46)	protein	369	16% helix, 43% strand	P56817

Ligands and binding sites

Z81 · (5S)-2-amino-5-(2',5'-difluorobiphenyl-3-yl)-3-methyl-5-pyridin-4-yl-3,5-dihydro-4H-imidazol-4-one · 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.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	601	0.71	0.79	64	Z81

Modifications

Observed in the structure: 3 disulfide (disulfide).

Compared structures

3LHG · Bace1 in complex with the aminohydantoin Compound 4g · 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 3LHG · PDBe 3LHG · UniProt P56817

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