UniProt P56817
Beta-secretase 1 (P56817)
Beta-secretase 1 (UniProt P56817), EC 3.4.23.46: 796 experimental structures and 1 predicted model on GenesisL1, 108 ligands bound, 62 pockets. Binding sites, druggability and experiment against prediction (TM-score) in GL1X.
- UniProt
- P56817
- Protein
- Beta-secretase 1
- EC
- 3.4.23.46
- Experimental structures
- 796
- Predicted models
- 1
- Ligands
- 108
- Pockets
- 62 · 17 records with a druggable one
Structures
797 records of P56817 in the MolNFT archive: 796 experimental, 1 predicted.
| Entry | Title | Method | Chains | Ligands | Pockets |
|---|---|---|---|---|---|
| 1FKN | Structure of Beta-Secretase Complexed with Inhibitor | x-ray diffraction | A, B | — | — |
| 1FKN | Structure of beta-secretase complexed with inhibitor | x-ray diffraction | A, B | — | — |
| 1M4H | Crystal Structure of Beta-secretase complexed with Inhibitor OM00-3 | x-ray diffraction | A, B | — | — |
| 1M4H | Crystal structure of beta-secretase complexed with inhibitor OM00-3 | x-ray diffraction | A, B | — | — |
| 1PY1 | Complex of GGA1-VHS domain and beta-secretase C-terminal phosphopeptide | x-ray diffraction | E, F, G, H | — | — |
| 1PY1 | Complex of GGA1-vhs domain and beta-secretase C-terminal phosphopeptide | x-ray diffraction | E, F, G, H | — | — |
| 1SGZ | Crystal Structure of Unbound Beta-Secretase Catalytic Domain. | x-ray diffraction | A, B, C, D | — | — |
| 1SGZ | Crystal structure of unbound beta-secretase catalytic domain. | x-ray diffraction | A, B, C, D | — | — |
| 1TQF | Crystal structure of human Beta secretase complexed with inhibitor | x-ray diffraction | A | — | — |
| 1TQF | Crystal structure of human beta secretase complexed with inhibitor | x-ray diffraction | A | — | — |
| 1UJJ | VHS domain of human GGA1 complexed with C-terminal peptide from BACE | x-ray diffraction | C | — | — |
| 1UJJ | Vhs domain of human GGA1 complexed with C-terminal peptide from bace | x-ray diffraction | C | — | — |
| 1UJK | VHS domain of human GGA1 complexed with C-terminal phosphopeptide from BACE | x-ray diffraction | C, D | — | — |
| 1UJK | Vhs domain of human GGA1 complexed with C-terminal phosphopeptide from bace | x-ray diffraction | C, D | — | — |
| 1W50 | Apo Structure of BACE (Beta Secretase) | x-ray diffraction | A | — | — |
| 1W50 | Apo structure of bace (beta secretase) | x-ray diffraction | A | — | — |
| 1W51 | BACE (Beta Secretase) in complex with a nanomolar non-peptidic inhibitor | x-ray diffraction | A | — | — |
| 1W51 | Bace (beta secretase) in complex with a nanomolar non- peptidic inhibitor | x-ray diffraction | A | — | — |
| 1XN2 | New substrate binding pockets for beta-secretase. | x-ray diffraction | A, B, C, D | — | — |
| 1XN2 | New substrate binding pockets for beta-secretase. | x-ray diffraction | A, B, C, D | — | — |
| 1XN3 | Crystal structure of Beta-secretase bound to a long inhibitor with additional upstream residues. | x-ray diffraction | A, B, C, D | — | — |
| 1XN3 | Crystal structure of beta-secretase bound to a long inhibitor with additional upstream residues. | x-ray diffraction | A, B, C, D | — | — |
| 1XS7 | Crystal Structure of a cycloamide-urethane-derived novel inhibitor bound to human brain memapsin 2… | x-ray diffraction | D | — | — |
| 1XS7 | Crystal structure of a cycloamide-urethane-derived novel inhibitor bound to human brain memapsin 2… | x-ray diffraction | D | — | — |
| 1YM2 | Crystal structure of human beta secretase complexed with NVP-AUR200 | x-ray diffraction | A, B, C | — | — |
| 1YM2 | Crystal structure of human beta secretase complexed with nvp-AUR200 | x-ray diffraction | A, B, C | — | — |
| 1YM4 | Crystal structure of human beta secretase complexed with NVP-AMK640 | x-ray diffraction | A, B, C | — | — |
| 1YM4 | Crystal structure of human beta secretase complexed with nvp-AMK640 | x-ray diffraction | A, B, C | — | — |
| 2B8L | Crystal structure of human beta secretase complexed with inhibitor | x-ray diffraction | A | — | — |
| 2B8L | Crystal structure of human beta secretase complexed with inhibitor | x-ray diffraction | A | — | — |
| 2B8V | Crystal structure of human Beta-secretase complexed with L-L000430,469 | x-ray diffraction | A | — | — |
| 2B8V | Crystal structure of human beta-secretase complexed with L-L000430,469 | x-ray diffraction | A | — | — |
| 2F3E | Crystal Structure of the Bace complex with AXQ093, a macrocyclic inhibitor | x-ray diffraction | A, B, C | — | — |
| 2F3E | Crystal structure of the bace complex with AXQ093, a macrocyclic inhibitor | x-ray diffraction | A, B, C | — | — |
| 2F3F | Crystal Structure of the Bace complex with BDF488, a macrocyclic inhibitor | x-ray diffraction | A, B, C | — | — |
| 2F3F | Crystal structure of the bace complex with BDF488, a macrocyclic inhibitor | x-ray diffraction | A, B, C | — | — |
| 2FDP | Crystal structure of beta-secretase complexed with an amino-ethylene inhibitor | x-ray diffraction | A, B, C | — | — |
| 2FDP | Crystal structure of beta-secretase complexed with an amino- ethylene inhibitor | x-ray diffraction | A, B, C | — | — |
| 2G94 | Crystal structure of beta-secretase bound to a potent and highly selective inhibitor. | x-ray diffraction | A, B, C, D | — | — |
| 2G94 | Crystal structure of beta-secretase bound to a potent and highly selective inhibitor. | x-ray diffraction | A, B, C, D | — | — |
| 2HIZ | Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor | x-ray diffraction | A, B, C | — | — |
| 2HIZ | Crystal structure of human beta-secretase (bace) in the presence of an inhibitor | x-ray diffraction | A, B, C | — | — |
| 2HM1 | Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor (2) | x-ray diffraction | A | — | — |
| 2HM1 | Crystal structure of human beta-secretase (bace) in the presence of an inhibitor (2) | x-ray diffraction | A | — | — |
| 2IQG | Crystal Structure of Hydroxyethyl Secondary Amine-based Peptidomimetic Inhibitor of Human… | x-ray diffraction | A | — | — |
| 2IQG | Crystal structure of hydroxyethyl secondary amine-based peptidomimetic inhibitor of human… | x-ray diffraction | A | — | — |
| 2IRZ | Crystal structure of human Beta-secretase complexed with inhibitor | x-ray diffraction | A | — | — |
| 2IRZ | Crystal structure of human beta-secretase complexed with inhibitor | x-ray diffraction | A | — | — |
| 2IS0 | Crystal structure of human Beta-secretase complexed with inhibitor | x-ray diffraction | A | — | — |
| 2IS0 | Crystal structure of human beta-secretase complexed with inhibitor | x-ray diffraction | A | — | — |
| 2NTR | Crystal structure of Human Bace-1 bound to inhibitor | x-ray diffraction | A | — | — |
| 2NTR | Crystal structure of human bace-1 bound to inhibitor | x-ray diffraction | A | — | — |
| 2OAH | Crystal Structure of Human Beta Secretase Complexed with inhibitor | x-ray diffraction | A | — | — |
| 2OAH | Crystal structure of human beta secretase complexed with inhibitor | x-ray diffraction | A | — | — |
| 2OF0 | X-ray crystal structure of beta secretase complexed with compound 5 | x-ray diffraction | A | — | — |
| 2OF0 | X-ray crystal structure of beta secretase complexed with compound 5 | x-ray diffraction | A | — | — |
| 2OHK | X-ray crystal structure of beta secretase complexed with 1-amino-isoquinoline | x-ray diffraction | A | — | — |
| 2OHK | X-ray crystal structure of beta secretase complexed with 1-amino- isoquinoline | x-ray diffraction | A | — | — |
| 2OHL | X-ray crystal structure of beta secretase complexed with 2-aminoquinoline | x-ray diffraction | A | — | — |
| 2OHL | X-ray crystal structure of beta secretase complexed with 2- aminoquinoline | x-ray diffraction | A | — | — |
737 records more on the page itself.
Ligands
- IOD · Iodide ion · in 37 records
- SO4 · Sulfate ion · in 16 records
- NA · Sodium ion · in 7 records
- CL · Chloride ion · in 6 records
- URE · Urea · in 3 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
- 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 · 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
- 6WD · (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine · in 2 records
- 6WE · (4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine · in 2 records
- 74B · (4aR,6R,8aS)-8a-(2,4-difluoro-5-{[(2,2,2-trifluoroethyl)amino]methyl}phenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine · in 2 records
- 8QV · (5S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-[5-(prop-1-yn-1-yl)pyridin-3-yl]-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine · in 2 records
- 8W4 · N-{(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-3-phenylpropan-2-yl}-7-ethyl-1,3,3-trimethyl-2,2-dioxo-1,2,3,4-tetrahydro-2lambda~6~-[1,2, 5]thiadiazepino[3,4,5-hi]indole-9-carboxamide · in 2 records
- BUH · ~{N}-[6-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-5-fluoranyl-pyridin-2-yl]-3-chloranyl-5-(trifluoromethyl)pyridine-2-carboxamide · 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 2 records
- C83 · N-[3-[(4R,5R,6R)-2-azanyl-5-fluoranyl-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide · in 2 records
- D9W · ~{N}-[3-[(3~{R})-5-azanyl-3-methyl-2,6-dihydro-1,4-oxazin-3-yl]phenyl]-5-bromanyl-pyridine-2-carboxamide · in 2 records
- DJV · N-[(1R,2S)-1-[(2R,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide · in 2 records
- DK7 · N-[(1S,2S)-1-[(3R,6R)-6-(cyclohexylmethoxy)morpholin-3-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide · in 2 records
- E4G · (4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl) phenyl]methyl}amino)ethyl]-19-(2-oxopropoxy)-11,16-dioxa-3-azatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22), 7,9,17,19-hexaen-2-one · in 2 records
- E6S · (3S,14R,16S)-16-[1,1-dihydroxy-2-({[3-(propan-2-yl) phenyl]methyl}amino)ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione · in 2 records
- E6V · (3S,14R,16S)-16-[(1R)-2-{[(4S)-2,2-dimethyl-6-(propan-2-yl)-3,4-dihydro-2H-1-benzopyran-4-yl]amino}-1-hydroxyethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione · in 2 records
- GUC · N-[3-[(3S)-1-azanyl-5-fluoranyl-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide · in 2 records
- H3C · N-[3-[(4S)-2-azanyl-4-methyl-1,3-thiazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide · in 2 records
- III · ~{N},~{N}-dimethyl-2-pyrrolidin-1-yl-quinazolin-4-amine · in 2 records
- L3J · (E)-N-(2-methylpropylidene)-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}-D-threoninamide · in 2 records
- QK7 · (4aR,7aR)-7a-[(1R,2R)-2-(2-{[(1R,2R)-2-methylcyclopropyl]methoxy}propan-2-yl)cyclopropyl]-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine · in 2 records
- 0B5 · ~{N}-[3-[(4~{R},5~{R},6~{S})-2-azanyl-6-[1,1-bis(fluoranyl)ethyl]-5-fluoranyl-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-(fluoranylmethoxy)pyrazine-2-carboxamide · in 1 record
- 0B6 · ~{N}-[3-[(4~{S})-2-azanyl-6-(fluoranylmethyl)-4-methyl-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide · in 1 record
- 0BI · (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl) phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatric yclo[15.3.1.1~6,10~]docosa-1(21), 6(22),7,9,17,19-hexaen-2-one · in 1 record
Experiment against prediction
- 3LPJ chain A against the predicted model P56817: TM-score 1.00, RMSD 0.23 Å
- 3LPJ chain A against the predicted model P56817: TM-score 1.00, RMSD 0.23 Å
- 3LPI chain A against the predicted model P56817: TM-score 1.00, RMSD 0.23 Å
- 3LPI chain A against the predicted model P56817: TM-score 1.00, RMSD 0.23 Å
- 2QMD chain A against the predicted model P56817: TM-score 1.00, RMSD 0.23 Å
- 2QMD chain A against the predicted model P56817: TM-score 1.00, RMSD 0.23 Å
- 2QMF chain A against the predicted model P56817: TM-score 1.00, RMSD 0.23 Å
- 2QMF chain A against the predicted model P56817: TM-score 1.00, RMSD 0.23 Å
- 3CIB chain A against the predicted model P56817: TM-score 1.00, RMSD 0.23 Å
- 3CIB chain A against the predicted model P56817: TM-score 1.00, RMSD 0.23 Å
Elsewhere
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