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Human bace-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-OXOETHYL)AMINO)-2-hydroxy-1-(PHENYLMETHYL)PROPYL)-3- ((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE

Analyse Human bace-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2XFI
Type: protein
Length: 372 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: XFI
Pockets: 2 · best druggability 0.71

Structure

x-ray diffraction · 1 distinct chain · 15% helix, 41% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Beta-secretase 1 (EC 3.4.23.46)	protein	372	15% helix, 41% strand	P56817

Ligands and binding sites

XFI · N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl)amino)-2-hydroxy-1-( phenylmethyl)propyl)-3-((methylsulfonyl)(phenyl)amino) benzamide · 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	444	0.71	0.81	68	XFI
2	91	0.42	0.79	24	empty

Modifications

Observed in the structure: 3 disulfide (disulfide).

Compared structures

2XFI · Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)… · 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 2XFI · PDBe 2XFI · UniProt P56817

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