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MolNFT v1 · #52914 · protein

Human bace-1 in complex with 7-ethyl-N-((1S,2R)-2-hydroxy-3-(((3- (METHYLOXY)PHENYL(METHYL)AMINO)-1-(PHENYLMETHYL)PROPYL)-1-methyl-3,4- dihydro-1H-(1,2,5)THIADIAZEPINO(3,4,5-HI)INDOLE-9-carboxamide 2,2- dioxide

2WF1 · Beta-secretase 1: “Human bace-1 in complex with 7-ethyl-N-((1S,2R)-2-hydroxy-3-(((3…”. X-ray diffraction, 1 ligand (ZY1), 2 pockets (best druggability 0.71). MolNFT v1 #52914 on GenesisL1: 3D structure, binding sites and pockets in…

PDB
2WF1
Type
protein
Length
374 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
ZY1
Pockets
2 · best druggability 0.71

Structure

x-ray diffraction · 1 distinct chain · 15% helix, 43% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ABeta-secretase 1 (EC 3.4.23.46)protein37415% helix, 43% strandP56817

Ligands and binding sites

  • ZY1 · N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide · 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.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
14540.710.8169ZY1
21010.460.8023empty

Modifications

Observed in the structure: 3 disulfide (disulfide).

Compared structures

  • 2WF1 · Human BACE-1 in complex with 7-ethyl-N-((1S,2R)-2-hydroxy-3-(((3-(methyloxy)phenyl(methyl)… · 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

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