4QLT
 
 | | yCP in complex with tripeptidic epoxyketone inhibitor 2 (PR924) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide, ... | | Authors: | de Bruin, G, Huber, E, Xin, B, van Rooden, E, Al-Ayed, K, Kim, K, Kisselev, A, Driessen, C, van der Marel, G, Groll, M, Overkleeft, H. | | Deposit date: | 2014-06-13 | | Release date: | 2014-07-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-based design of beta 1i or beta 5i specific inhibitors of human immunoproteasomes
J.Med.Chem., 57, 2014
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4QLQ
 | | yCP in complex with tripeptidic epoxyketone inhibitor 8 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, N-(morpholin-4-ylacetyl)-L-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide, ... | | Authors: | De Bruin, G, Huber, E, Xin, B, Van Rooden, E, Al-Ayed, K, Kim, K, Kisselev, A, Driessen, C, Van der Marel, G, Groll, M, Overkleeft, H. | | Deposit date: | 2014-06-13 | | Release date: | 2014-07-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-based design of beta 1i or beta 5i specific inhibitors of human immunoproteasomes
J.Med.Chem., 57, 2014
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4QLV
 | | yCP in complex with tripeptidic epoxyketone inhibitor 17 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-O-methyl-L-tyrosinamide, ... | | Authors: | de Bruin, G, Huber, E, Xin, B, van Rooden, E, Al-Ayed, K, Kim, K, Kisselev, A, Driessen, C, van der Marel, G, Groll, M, Overkleeft, H. | | Deposit date: | 2014-06-13 | | Release date: | 2014-07-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure-based design of beta 1i or beta 5i specific inhibitors of human immunoproteasomes
J.Med.Chem., 57, 2014
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4QLS
 | | yCP in complex with tripeptidic epoxyketone inhibitor 11 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide, ... | | Authors: | De Bruin, G, Huber, E, Xin, B, Van Rooden, E, Al-Ayed, K, Kim, K, Kisselev, A, Driessen, C, Van der Marel, G, Groll, M, Overkleeft, H. | | Deposit date: | 2014-06-13 | | Release date: | 2014-07-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-based design of beta 1i or beta 5i specific inhibitors of human immunoproteasomes
J.Med.Chem., 57, 2014
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6SXV
 | | GH51 a-l-arabinofuranosidase soaked with aziridine inhibitor | | Descriptor: | 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, DI(HYDROXYETHYL)ETHER, GH51 a-l-arabinofuranosidase, ... | | Authors: | McGregor, N.G.S, Davies, G.J. | | Deposit date: | 2019-09-26 | | Release date: | 2020-02-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.402 Å) | | Cite: | Rational Design of Mechanism-Based Inhibitors and Activity-Based Probes for the Identification of Retaining alpha-l-Arabinofuranosidases.
J.Am.Chem.Soc., 142, 2020
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6SXS
 | | GH54 a-l-arabinofuranosidase soaked with cyclic sulfate inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | McGregor, N.G.S, Davies, G.J, Nin-Hill, A, Rovira, C. | | Deposit date: | 2019-09-26 | | Release date: | 2020-02-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.859 Å) | | Cite: | Rational Design of Mechanism-Based Inhibitors and Activity-Based Probes for the Identification of Retaining alpha-l-Arabinofuranosidases.
J.Am.Chem.Soc., 142, 2020
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6SXT
 | | GH54 a-l-arabinofuranosidase soaked with aziridine inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | McGregor, N.G.S, Davies, G.J, Nin-Hill, A, Rovira, C. | | Deposit date: | 2019-09-26 | | Release date: | 2020-02-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.466 Å) | | Cite: | Rational Design of Mechanism-Based Inhibitors and Activity-Based Probes for the Identification of Retaining alpha-l-Arabinofuranosidases.
J.Am.Chem.Soc., 142, 2020
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6SXU
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6SXR
 | | E221Q mutant of GH54 a-l-arabinofuranosidase soaked with 4-nitrophenyl a-l-arabinofuranoside | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | McGregor, N.G.S, Davies, G.J, Nin-Hill, A, Rovira, C. | | Deposit date: | 2019-09-26 | | Release date: | 2020-02-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Rational Design of Mechanism-Based Inhibitors and Activity-Based Probes for the Identification of Retaining alpha-l-Arabinofuranosidases.
J.Am.Chem.Soc., 142, 2020
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6I6R
 | | New Irreversible a-l-Iduronidase Inhibitors and Activity-Based Probes | | Descriptor: | (1~{R},2~{R},3~{R},4~{S},6~{S})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexane-1-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-L-iduronidase, ... | | Authors: | Gloster, T.M, McMahon, S.A, Oehler, V. | | Deposit date: | 2018-11-15 | | Release date: | 2018-12-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | New Irreversible alpha-l-Iduronidase Inhibitors and Activity-Based Probes.
Chemistry, 24, 2018
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6I6X
 | | New Irreversible a-l-Iduronidase Inhibitors and Activity-Based Probes | | Descriptor: | (1~{R},2~{R},3~{R},4~{S},5~{S},6~{R})-7-methyl-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Gloster, T.M, McMahon, S.A, Oehler, V. | | Deposit date: | 2018-11-15 | | Release date: | 2018-12-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | New Irreversible alpha-l-Iduronidase Inhibitors and Activity-Based Probes.
Chemistry, 24, 2018
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5G0Q
 | | beta-glucuronidase with an activity-based probe (N-alkyl cyclophellitol aziridine) bound | | Descriptor: | (1R,2S,3R,4S,5S,6R)-7-(8-AZIDOOCTYL)-3,4,5-TRIHYDROXY-, BETA-GLUCURONIDASE, GLYCEROL | | Authors: | Jin, Y, Wu, L, Jiang, J.B, Overkleeft, H.S, Davies, G.J. | | Deposit date: | 2016-03-22 | | Release date: | 2017-04-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Activity-based probes for functional interrogation of retaining beta-glucuronidases.
Nat. Chem. Biol., 13, 2017
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5I23
 | | Crystal Structure of Agd31B, alpha-transglucosylase in Glycoside Hydrolase Family 31, in complex with Cyclophellitol Aziridine probe CF022 | | Descriptor: | 1,2-ETHANEDIOL, 1-(8-{[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]amino}octyl)triaza-1,2-dien-2-ium, Oligosaccharide 4-alpha-D-glucosyltransferase, ... | | Authors: | Wu, L, Davies, G.J. | | Deposit date: | 2016-02-08 | | Release date: | 2016-05-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Detection of Active Mammalian GH31 alpha-Glucosidases in Health and Disease Using In-Class, Broad-Spectrum Activity-Based Probes.
Acs Cent.Sci., 2, 2016
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6HUB
 | | Yeast 20S proteasome with human beta2c (S171G) in complex with 16 | | Descriptor: | (2~{S})-~{N}-[(2~{S},3~{R})-1-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2-[[(2~{R})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2018-10-05 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
J.Med.Chem., 62, 2019
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6HVU
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6HWE
 | | Yeast 20S proteasome beta2-G45A mutant in complex with carfilzomib | | Descriptor: | (2~{S})-~{N}-[(2~{S})-1-[[(3~{R},4~{S})-2,6-dimethyl-2,3-bis(oxidanyl)heptan-4-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-methyl-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)-4-phenyl-butanoyl]amino]pentanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2018-10-11 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
J.Med.Chem., 62, 2019
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6HVT
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6HWA
 | | Yeast 20S proteasome in complex with 43 | | Descriptor: | (2~{S})-~{N}-[(2~{S},3~{R})-1-[(4~{a}~{S},8~{a}~{S})-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydronaphthalen-2-yl]-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2018-10-11 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
J.Med.Chem., 62, 2019
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6HV7
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6HW8
 | | Yeast 20S proteasome in complex with 39 | | Descriptor: | (2~{S})-~{N}-[(3~{S},4~{R})-1-cyclohexyl-5-methyl-4,5-bis(oxidanyl)hexan-3-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2018-10-11 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
J.Med.Chem., 62, 2019
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6HUC
 | | Yeast 20S proteasome with human beta2c (S171G) in complex with 18 | | Descriptor: | (2~{S})-~{N}-[2-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2018-10-05 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
J.Med.Chem., 62, 2019
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6HVS
 | | Yeast 20S proteasome with human beta2i (1-53) in complex with 18 | | Descriptor: | (2~{S})-~{N}-[2-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2018-10-11 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
J.Med.Chem., 62, 2019
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6HWB
 | | Yeast 20S proteasome in complex with 44b | | Descriptor: | (2~{S})-~{N}-[(2~{S},3~{R})-1-(4-cyclohexylcyclohexyl)-4-methyl-3,4-bis(oxidanyl)pentan-2-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ium-4-ylethanoylamino)propanoyl]amino]propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2018-10-11 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
J.Med.Chem., 62, 2019
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6HW5
 | | Yeast 20S proteasome in complex with 18 | | Descriptor: | (2~{S})-~{N}-[2-[[(2~{S})-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-methyl-pentanamide, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2018-10-11 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
J.Med.Chem., 62, 2019
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6HUV
 | | Yeast 20S proteasome with human beta2c (S171G) in complex with 39 | | Descriptor: | (2~{S})-~{N}-[(3~{S},4~{R})-1-cyclohexyl-5-methyl-4,5-bis(oxidanyl)hexan-3-yl]-3-(4-methoxyphenyl)-2-[[(2~{S})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2018-10-09 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structure-Based Design of Inhibitors Selective for Human Proteasome beta 2c or beta 2i Subunits.
J.Med.Chem., 62, 2019
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