MolNFT v2 · #159573 · protein

BACE1 in complex with a macrocyclic inhibitor

6NV7: “BACE1 in complex with a macrocyclic inhibitor”. X-ray diffraction at 2.132, 1 ligand (L3J). MolNFT v2 #159573 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6NV7
Type: protein
Length: 1,115 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v2 / PDB Bank
Contract: 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
Owner: 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
Resolution: 2.132
Source: Homo sapiens
UniProt: P56817
Ligands: L3J

Structure

x-ray diffraction · resolution 2.132 · 3 distinct chains.

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	—	protein	371	—	P56817
B	—	protein	370	—	P56817
C	—	protein	374	—	P56817

Ligands and binding sites

L3J · (E)-N-(2-methylpropylidene)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15, 17-hexaen-4-yl]methyl}-D-threoninamide · ligand · 3 copies · chains A, B, C

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

Compared structures

6NV7 · BACE1 in complex with a macrocyclic inhibitor · 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 B 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 6NV7 · PDBe 6NV7 · UniProt P56817

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