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5QCS
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BU of 5qcs by Molmil
Crystal structure of BACE complex with BMC024
Descriptor: (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE, 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 (2.31 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
5QCR
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BU of 5qcr by Molmil
Crystal structure of BACE complex with BMC026
Descriptor: 2-(butylamino)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]-6-methoxypyridine-4-carboxamide, Beta-secretase 1, SULFATE ION
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 (2.2 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
5QCQ
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BU of 5qcq by Molmil
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:2021-02-10
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
5QCP
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BU of 5qcp by Molmil
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
5QCO
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BU of 5qco by Molmil
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:2021-02-10
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
5QBT
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BU of 5qbt by Molmil
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:2021-11-17
Method:X-RAY DIFFRACTION (1.299 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QBS
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BU of 5qbs by Molmil
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:2021-11-17
Method:X-RAY DIFFRACTION (1.528 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QBR
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BU of 5qbr by Molmil
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:2021-11-17
Method:X-RAY DIFFRACTION (1.418 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QBQ
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BU of 5qbq by Molmil
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:2021-11-17
Method:X-RAY DIFFRACTION (1.697 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QBP
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BU of 5qbp by Molmil
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:2021-11-17
Method:X-RAY DIFFRACTION (1.297 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QBO
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BU of 5qbo by Molmil
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:2021-11-17
Method:X-RAY DIFFRACTION (1.123 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QBN
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BU of 5qbn by Molmil
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:2021-11-17
Method:X-RAY DIFFRACTION (1.403 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QBM
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BU of 5qbm by Molmil
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:2021-11-17
Method:X-RAY DIFFRACTION (1.569 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QBL
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BU of 5qbl by Molmil
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:2021-11-17
Method:X-RAY DIFFRACTION (1.619 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QBK
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BU of 5qbk by Molmil
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:2021-11-17
Method:X-RAY DIFFRACTION (1.279 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QBJ
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BU of 5qbj by Molmil
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:2021-11-17
Method:X-RAY DIFFRACTION (1.699 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QBI
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BU of 5qbi by Molmil
Crystal structure of Endothiapepsin-FRG274 complex
Descriptor: ACETATE ION, Endothiapepsin, GLYCEROL, ...
Authors:Huschmann, F.
Deposit date:2017-08-04
Release date:2020-04-22
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.624 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QBH
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BU of 5qbh by Molmil
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:2021-11-17
Method:X-RAY DIFFRACTION (1.469 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QBG
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BU of 5qbg by Molmil
Crystal structure of Endothiapepsin-FRG245 complex
Descriptor: (6~{R})-1,4-oxazepan-6-ol, DIMETHYL SULFOXIDE, Endothiapepsin, ...
Authors:Huschmann, F.
Deposit date:2017-08-04
Release date:2020-04-22
Last modified:2021-11-17
Method:X-RAY DIFFRACTION (1.697 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QBF
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BU of 5qbf by Molmil
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:2021-11-17
Method:X-RAY DIFFRACTION (1.268 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QBE
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BU of 5qbe by Molmil
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:2021-11-17
Method:X-RAY DIFFRACTION (1.498 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QBD
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BU of 5qbd by Molmil
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:2021-11-17
Method:X-RAY DIFFRACTION (1.419 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QBC
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BU of 5qbc by Molmil
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:2021-11-17
Method:X-RAY DIFFRACTION (1.449 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QBB
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BU of 5qbb by Molmil
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:2021-11-17
Method:X-RAY DIFFRACTION (1.759 Å)
Cite:Crystal structure of Endothiapepsin
To be published
5QBA
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BU of 5qba by Molmil
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:2021-11-17
Method:X-RAY DIFFRACTION (1.338 Å)
Cite:Crystal structure of Endothiapepsin
To be published

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