MolNFT v1 · #52915 · protein
Human bace-1 in complex with 8-ethyl-N-((1S,2R)-2-hydroxy-3-(((3- (METHYLOXY)PHENYL)METHYL)AMINO)-1-(PHENYLMETHYL)PROPYL)-1-methyl-3,4, 7, 8-tetrahydro-1H,6H-(1,2,5)THIADIAZEPINO(5,4,3-DE)QUINOXALINE-10- carboxamide 2,2-dioxide
2WF2 · Beta-secretase 1: “Human bace-1 in complex with 8-ethyl-N-((1S,2R)-2-hydroxy-3-(((3…”. X-ray diffraction, 1 ligand (ZY2), 3 pockets (best druggability 0.69). MolNFT v1 #52915 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 2WF2
- 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
- ZY2
- Pockets
- 3 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 15% helix, 43% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-secretase 1 (EC 3.4.23.46) | protein | 374 | 15% helix, 43% strand | P56817 |
Ligands and binding sites
- ZY2 · N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-8-ethyl-1-methyl-3,4,7,8-tetrahydro-1H,6H-[1,2,5]thiadiazepino[5,4,3-de]quinoxaline-10-carboxamide 2,2-dioxide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 365 | 0.69 | 0.82 | 51 | ZY2 |
| 2 | 108 | 0.44 | 0.79 | 23 | empty |
| 3 | 81 | 0.38 | 0.77 | 23 | empty |
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 2WF2 · Human BACE-1 in complex with 8-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
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 2WF2 · PDBe 2WF2 · UniProt P56817
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