MolNFT v1 · #146604 · protein

A multiconformer ligand model of 5T5 bound to bace-1

6DMI: “A multiconformer ligand model of 5T5 bound to bace-1”. X-ray diffraction, 2 ligands (5T5, NA). MolNFT v1 #146604 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6DMI
Type: protein
Length: 374 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
UniProt: P56817
Ligands: 5T5, NA

Structure

x-ray diffraction · 1 distinct chain.

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	—	protein	374	—	P56817

Ligands and binding sites

5T5 · [(1~{R},2~{R})-2-[(4~{S})-2-azanyl-4-[4-[bis(fluoranyl)methoxy]phenyl]-5~{H}-1,3-oxazol-4-yl]cyclopropyl]-(5-chloranylpyridin-3-yl)methanone · ligand · chains A
NA · Sodium ion · metal · 2 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

6DMI · A multiconformer ligand model of 5T5 bound to BACE-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 0.99

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 6DMI · PDBe 6DMI · UniProt P56817

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