5QCQ
 
 | | Crystal structure of BACE complex with BMC025 | | Descriptor: | (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QCP
 | | Crystal structure of BACE complex with BMC018 | | Descriptor: | (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, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2021-02-10 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QCO
 | | Crystal structure of BACE complex with BMC016 | | Descriptor: | (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-({1-[3-(propan-2-yl)phenyl]cyclopropyl}amino)ethyl]-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | | Deposit date: | 2017-12-01 | | Release date: | 2020-06-03 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J.Comput.Aided Mol.Des., 34, 2020
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5QBT
 | | Crystal structure of Endothiapepsin-NAT17-346985 complex | | Descriptor: | (1S,2S,3S,4R,5R)-2-[(cyclopropylmethyl)amino]-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Huschmann, F. | | Deposit date: | 2017-08-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.299 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QBS
 | | Crystal structure of Endothiapepsin-NAT17-346976 complex | | Descriptor: | (1S,2S,3S,4R,5R)-2-(benzylamino)-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Huschmann, F. | | Deposit date: | 2017-08-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.528 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QBR
 | | Crystal structure of Endothiapepsin | | Descriptor: | (3R,5R)-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Huschmann, F. | | Deposit date: | 2017-08-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.418 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QBQ
 | | Crystal structure of Endothiapepsin | | Descriptor: | 4-[2-({methyl[(pyridin-3-yl)methyl]amino}methyl)-1,3-thiazol-4-yl]piperidin-4-ol, ACETATE ION, Endothiapepsin, ... | | Authors: | Huschmann, F. | | Deposit date: | 2017-08-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.697 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QBP
 | | Crystal structure of Endothiapepsin-NAT17-347290a complex | | Descriptor: | 1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Huschmann, F. | | Deposit date: | 2017-08-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.297 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QBO
 | | Crystal structure of Endothiapepsin-NAT17-347283 complex | | Descriptor: | (1S,2S,3S,4R,5R)-2-[(furan-2-ylmethyl)amino]-4-(piperidin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Huschmann, F. | | Deposit date: | 2017-08-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.123 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QBN
 | | Crystal structure of Endothiapepsin-NAT14-350193 complex | | Descriptor: | 2-{(3R,4S)-3-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)methyl]piperidin-4-yl}-N-(1,3-thiazol-2-yl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Huschmann, F. | | Deposit date: | 2017-08-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.403 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QBM
 | | Crystal structure of Endothiapepsin-NAT17-347151 complex | | Descriptor: | (1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(pyridin-4-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Huschmann, F. | | Deposit date: | 2017-08-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.569 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QBL
 | | Crystal structure of Endothiapepsin-NAT17-347147 complex | | Descriptor: | (1S,2S,3S,4R,5R)-2-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-4-(morpholin-4-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Huschmann, F. | | Deposit date: | 2017-08-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.619 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QBK
 | | Crystal structure of Endothiapepsin-NAT17-347144 complex | | Descriptor: | (1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(quinolin-3-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol, DIMETHYL SULFOXIDE, Endothiapepsin | | Authors: | Huschmann, F. | | Deposit date: | 2017-08-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.279 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QBJ
 | | Crystal structure of Endothiapepsin-FRG283 complex | | Descriptor: | 4-(2-{[methyl(prop-2-yn-1-yl)amino]methyl}-1,3-thiazol-4-yl)piperidin-4-ol, ACETATE ION, Endothiapepsin, ... | | Authors: | Huschmann, F. | | Deposit date: | 2017-08-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QBI
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5QBH
 | | Crystal structure of Endothiapepsin-FRG270 complex | | Descriptor: | 2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yl]-N-(pyridin-2-ylmethyl)acetamide, ACETATE ION, Endothiapepsin, ... | | Authors: | Huschmann, F. | | Deposit date: | 2017-08-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.469 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QBG
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5QBF
 | | Crystal structure of Endothiapepsin-FRG203 complex | | Descriptor: | 2-amino-1,4-anhydro-2,5-dideoxy-5-[(4-fluorobenzene-1-carbonyl)amino]-D-arabinitol, ACETATE ION, Endothiapepsin, ... | | Authors: | Huschmann, F. | | Deposit date: | 2017-08-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.268 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QBE
 | | Crystal structure of Endothiapepsin-FRG175 complex | | Descriptor: | 1-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-L-proline, ACETATE ION, Endothiapepsin, ... | | Authors: | Huschmann, F. | | Deposit date: | 2017-08-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.498 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QBD
 | | Crystal structure of Endothiapepsin-FRG166 complex | | Descriptor: | (1R,2S,3R,4R)-3-amino-4-cyclohexylcyclopentane-1,2-diol, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Huschmann, F. | | Deposit date: | 2017-08-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.419 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QBC
 | | Crystal structure of Endothiapepsin-FRG164 complex | | Descriptor: | (1R,2S,3R,4R)-3-amino-4-(3-methylphenyl)cyclopentane-1,2-diol, ACETATE ION, Endothiapepsin, ... | | Authors: | Huschmann, F. | | Deposit date: | 2017-08-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.449 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QBB
 | | Crystal structure of Endothiapepsin-FRG140 complex | | Descriptor: | 3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]oxetan-3-amine, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Huschmann, F. | | Deposit date: | 2017-08-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.759 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QBA
 | | Crystal structure of Endothiapepsin-FRG134 complex | | Descriptor: | 2-[(3S)-pyrrolidin-3-yl]-1H-benzimidazole, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Huschmann, F. | | Deposit date: | 2017-08-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.338 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QB9
 | | Crystal structure of Endothiapepsin-FRG081 complex | | Descriptor: | (1S,2S,3S,4R,5R)-2-amino-4-[benzyl(methyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol, ACETATE ION, Endothiapepsin, ... | | Authors: | Huschmann, F. | | Deposit date: | 2017-08-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.478 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QB8
 | | Crystal structure of Endothiapepsin-FRG080 complex | | Descriptor: | (1S,2S,3S,4R,5R)-2-amino-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-3-ol, ACETATE ION, Endothiapepsin, ... | | Authors: | Huschmann, F. | | Deposit date: | 2017-08-04 | | Release date: | 2020-04-22 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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