MolNFT v1 · #134364 · protein

Aminomethyl-derived beta secretase (BACE1) inhibitors: engaging GLY230 without an anilide functionality

5T1W: “Aminomethyl-derived beta secretase (BACE1) inhibitors: engaging GLY230 without an anilide functionality”. X-ray diffraction, 4 ligands (74B, NA, IOD). MolNFT v1 #134364 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5T1W
Type: protein
Length: 371 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
UniProt: P56817
Ligands: 74B, NA, IOD, CL

Structure

x-ray diffraction · 1 distinct chain.

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	—	protein	371	—	P56817

Ligands and binding sites

74B · (4aR,6R,8aS)-8a-(2,4-difluoro-5-{[(2,2,2-trifluoroethyl)amino]methyl}phenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine · ligand · chains A
NA · Sodium ion · metal · 2 copies · chains A
IOD · Iodide ion · ion · 3 copies · chains A
CL · Chloride ion · ion · 2 copies · chains A
GOL · Glycerol · additive · 3 copies · chains A
DMS · Dimethyl sulfoxide · additive · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Compared structures

5T1W · Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide… · 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 5T1W · PDBe 5T1W · UniProt P56817

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