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: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (1.419 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: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (1.403 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QCY
 | | Crystal structure of BACE complex with BMC008 | | Descriptor: | (9R,11S)-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-16-(1,3-oxazol-2-yl)-3-[(1R)-1-phenylethyl]-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione, 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 (2.15 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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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: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (1.478 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: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (1.279 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QCX
 | | Crystal structure of BACE complex with BMC007 | | Descriptor: | (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione, 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 (2.2 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
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5QD9
 | | Crystal structure of BACE complex with BMC005 | | Descriptor: | (5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione, 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 (2.602 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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5QD5
 | | Crystal structure of BACE complex with BMC009 | | Descriptor: | (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-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 (2.3 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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5QD1
 | | Crystal structure of BACE complex with BMC011 | | Descriptor: | (10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-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 (2.4 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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5QCU
 | | Crystal structure of BACE complex with BMC022 | | Descriptor: | (2R,4S)-N-butyl-4-[(5S,8S,10R)-5,10-dimethyl-3,3,6-trioxo-3lambda~6~-thia-7-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-8-yl]-4-hydroxy-2-methylbutanamide, 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 (1.951 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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5QD6
 | | Crystal structure of BACE complex with BMC004 | | Descriptor: | (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, 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 (2.51 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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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: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (1.338 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: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (1.569 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QCT
 | | Crystal structure of BACE complex with BMC001 | | Descriptor: | (2R,4S)-N-butyl-4-[(4S,6R)-16-ethoxy-12-ethyl-6-methyl-2,13-dioxo-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1, PHOSPHATE 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 (2.05 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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5QD4
 | | Crystal structure of BACE complex with BMC023 | | Descriptor: | Beta-secretase 1, {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER | | 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 (2.112 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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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: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (1.498 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: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (1.123 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QCR
 | | 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
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5QD8
 | | Crystal structure of BACE complex with BMC003 | | Descriptor: | (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, Beta-secretase 1 | | Authors: | Ostermann, N, 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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5QBI
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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: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (1.299 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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5QCZ
 | | Crystal structure of BACE complex with BMC015 | | Descriptor: | (4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-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 (2.3 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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5QB5
 | | Crystal structure of Endothiapepsin-FRG056 complex | | Descriptor: | (1S,2S,3S,4R,5R)-2-amino-4-(phenylsulfanyl)-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: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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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: | 2021-11-17 | | Method: | X-RAY DIFFRACTION (1.469 Å) | | Cite: | Crystal structure of Endothiapepsin
To be published
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