UniProt Q9Y5Z0
Beta-secretase 2 (Q9Y5Z0)
Beta-secretase 2 (UniProt Q9Y5Z0), EC 3.4.23.45: 35 experimental structures and 1 predicted model on GenesisL1, 8 ligands bound, 14 pockets. Binding sites, druggability and experiment against prediction (TM-score) in GL1X.
- UniProt
- Q9Y5Z0
- Protein
- Beta-secretase 2
- EC
- 3.4.23.45
- Experimental structures
- 35
- Predicted models
- 1
- Ligands
- 8
- Pockets
- 14 · 4 records with a druggable one
Structures
36 records of Q9Y5Z0 in the MolNFT archive: 35 experimental, 1 predicted.
| Entry | Title | Method | Chains | Ligands | Pockets |
|---|---|---|---|---|---|
| 2EWY | Crystal structure of human BACE2 in complex with a hydroxyethylenamine transition-state inhibitor | x-ray diffraction | A, B, C, D | — | — |
| 2EWY | Crystal structure of human BACE2 in complex with a hydroxyethylenamine transition-state inhibitor | x-ray diffraction | A, B, C, D | — | — |
| 3ZKG | BACE2 mutant apo structure | x-ray diffraction | A, B | — | — |
| 3ZKG | BACE2 mutant apo structure | x-ray diffraction | A, B | — | — |
| 3ZKI | BACE2 mutant structure with ligand | x-ray diffraction | A, B | — | — |
| 3ZKI | BACE2 mutant structure with ligand | x-ray diffraction | A, B | — | — |
| 3ZKM | BACE2 Fab complex | x-ray diffraction | A, B | — | — |
| 3ZKM | BACE2 Fab complex | x-ray diffraction | A, B | — | — |
| 3ZKN | BACE2 Fab inhibitor complex | x-ray diffraction | A, B | — | — |
| 3ZKN | BACE2 Fab inhibitor complex | x-ray diffraction | A, B | — | — |
| 3ZKQ | BACE2 xaperone complex | x-ray diffraction | A | — | — |
| 3ZKQ | BACE2 xaperone complex | x-ray diffraction | A | — | — |
| 3ZKS | BACE2 xaperone complex with inhibitor | x-ray diffraction | A | — | — |
| 3ZKS | BACE2 xaperone complex with inhibitor | x-ray diffraction | A | — | — |
| 3ZKX | Ternary BACE2 xaperone complex | x-ray diffraction | A | — | — |
| 3ZKX | Ternary BACE2 xaperone complex | x-ray diffraction | A | — | — |
| 3ZL7 | BACE2 fynomer complex | x-ray diffraction | A | — | — |
| 3ZL7 | BACE2 fynomer complex | x-ray diffraction | A | — | — |
| 3ZLQ | BACE2 xaperone complex | x-ray diffraction | A, B | — | — |
| 3ZLQ | BACE2 xaperone complex | x-ray diffraction | A, B | — | — |
| 4BEL | BACE2 xaperone complex | x-ray diffraction | A, B | — | — |
| 4BEL | BACE2 xaperone complex | x-ray diffraction | A, B | — | — |
| 4BFB | BACE2 xaperone complex | x-ray diffraction | A, B | — | — |
| 4BFB | BACE2 xaperone complex | x-ray diffraction | A, B | — | — |
| 6JSZ | BACE2 xaperone complex with N-{3-[(5R)-3-amino-5-methyl-9,9-dioxo-2… | x-ray diffraction | A | C7O, CL | — |
| 6UJ0 | Unbound BACE2 mutant structure | x-ray diffraction | A, B | — | 5 (best 0.74) |
| 6UJ0 | Unbound BACE2 mutant structure | x-ray diffraction | A, B | — | — |
| 6UJ1 | BACE2 mutant in complex with a macrocyclic compound | x-ray diffraction | A, B | L3M | — |
| 7D5B | BACE2 xaperone complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-5,6-dihydro-2H-1lambda6,2,4-th… | x-ray diffraction | A | 66F, CL, NA | 4 (best 0.65) |
| 7D5B | BACE2 xaperone complex with N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo… | x-ray diffraction | A | 66F, CL, NA | — |
| 7D5U | BACE2 xaperone complex with N-{3-[(9S)-7-amino-2,2-difluoro-9-(prop-1… | x-ray diffraction | A | GX6 | — |
| 7F1G | BACE2 xaperone complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazi… | x-ray diffraction | A | 0QQ | 2 (best 0.65) |
| 7F1G | BACE2 xaperone complex with N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4,6… | x-ray diffraction | A | 0QQ | — |
| 7N4N | BACE-2 in complex with ligand 36 | x-ray diffraction | A | 0BK | 3 (best 0.72) |
| 7N4N | Bace-2 in complex with ligand 36 | x-ray diffraction | A | 0BK | — |
| Q9Y5Z0 | AlphaFold monomer V2.0 prediction for beta-secretase 2 (Q9Y5Z0) | predicted | A | — | — |
Ligands
- CL · Chloride ion · in 3 records
- 0BK · N-{3-[(2S,5R)-6-amino-2-(fluoromethyl)-5-(methanesulfonyl)-5-methyl-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl}-6-methoxypyrimidine-4-carboxamide · in 2 records
- 0QQ · N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide · in 2 records
- 66F · N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide · in 2 records
- NA · Sodium ion · in 2 records
- C7O · N-[3-[(5R)-3-azanyl-5-methyl-9,9-bis(oxidanylidene)-2, 9$L^{6}-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide · in 1 record
- GX6 · N-[3-[(9S)-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide · in 1 record
- L3M · (3S)-3-hydroxy-N-(2-methylpropyl)-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}-L-norleucinamide · in 1 record
Experiment against prediction
- 3ZKX chain A against the predicted model Q9Y5Z0: TM-score 1.00, RMSD 0.45 Å
- 3ZKX chain A against the predicted model Q9Y5Z0: TM-score 1.00, RMSD 0.45 Å
- 4BEL chain A against the predicted model Q9Y5Z0: TM-score 0.99, RMSD 0.49 Å
- 4BEL chain A against the predicted model Q9Y5Z0: TM-score 0.99, RMSD 0.49 Å
- 4BEL chain B against the predicted model Q9Y5Z0: TM-score 0.99, RMSD 0.58 Å
- 4BEL chain B against the predicted model Q9Y5Z0: TM-score 0.99, RMSD 0.58 Å
- 6UJ1 chain B against the predicted model Q9Y5Z0: TM-score 0.99, RMSD 0.62 Å
- 3ZKG chain A against the predicted model Q9Y5Z0: TM-score 0.99, RMSD 0.65 Å
- 3ZKG chain A against the predicted model Q9Y5Z0: TM-score 0.99, RMSD 0.65 Å
- 7D5B chain A against the predicted model Q9Y5Z0: TM-score 0.99, RMSD 0.69 Å
Elsewhere
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