8R06
| CRYSTAL STRUCTURE OF THERMOANAEROBACTERIUM XYLANOLYTICUM GH116 BETA-GLUCOSIDASE WITH A COVALENTLY BOUND CYCLOPHELLITOL AZIRIDINE | Descriptor: | (1~{R},2~{S},3~{S},4~{S},5~{R},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, CALCIUM ION, CHLORIDE ION, ... | Authors: | Offen, W.A, Davies, G.J, Breen, I.Z. | Deposit date: | 2023-10-30 | Release date: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | CRYSTAL STRUCTURE OF THERMOANAEROBACTERIUM XYLOLYTICUM GH116 BETA-GLUCOSIDASE WITH A COVALENTLY BOUND CYCLOPHELLITOL AZIRIDINE JACS, 40, 2017
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8H4V
| Mincle CRD complex with PGL trisaccharide | Descriptor: | (2~{R},3~{R},4~{S},5~{S},6~{R})-6-(methoxymethyl)oxane-2,3,4,5-tetrol-(1-4)-6-deoxy-2,3-di-O-methyl-alpha-L-mannopyranose-(1-2)-3-O-methyl-alpha-L-rhamnopyranose, C-type lectin domain family 4 member E, CALCIUM ION | Authors: | Ishizuka, S, Nagae, M, Yamasaki, S. | Deposit date: | 2022-10-11 | Release date: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | PGL-III, a Rare Intermediate of Mycobacterium leprae Phenolic Glycolipid Biosynthesis, Is a Potent Mincle Ligand. Acs Cent.Sci., 9, 2023
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8HB5
| Crystal structure of Mincle in complex with HD-275 | Descriptor: | (2~{R},3~{R},4~{S},5~{S},6~{R})-6-(methoxymethyl)oxane-2,3,4,5-tetrol, C-type lectin domain family 4 member E, CALCIUM ION | Authors: | Ishizuka, S, Nagae, M, Yamasaki, S. | Deposit date: | 2022-10-27 | Release date: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | PGL-III, a Rare Intermediate of Mycobacterium leprae Phenolic Glycolipid Biosynthesis, Is a Potent Mincle Ligand. Acs Cent.Sci., 9, 2023
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6YP1
| HiCel7B unliganded | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETAMIDE, Endoglucanase 1, ... | Authors: | McGregor, N.G.S, Davies, G.J. | Deposit date: | 2020-04-15 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Glycosylated cyclophellitol-derived activity-based probes and inhibitors for cellulases. Rsc Chem Biol, 1, 2020
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6YQH
| GH146 beta-L-arabinofuranosidase bound to covalent inhibitor | Descriptor: | (1~{S},2~{S},3~{S},4~{S})-4-(hydroxymethyl)cyclopentane-1,2,3-triol, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Acetyl-CoA carboxylase, ... | Authors: | McGregor, N.G.S, Davies, G.J. | Deposit date: | 2020-04-17 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Cysteine Nucleophiles in Glycosidase Catalysis: Application of a Covalent beta-l-Arabinofuranosidase Inhibitor. Angew.Chem.Int.Ed.Engl., 60, 2021
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5LA7
| Crystal structure of human proheparanase, in complex with glucuronic acid configured aziridine probe JJB355 | Descriptor: | (1~{S},2~{R},3~{S},4~{S},5~{S},6~{R})-2-(8-azidooctylamino)-3,4,5,6-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Wu, L, Jin, Y, Davies, G.J. | Deposit date: | 2016-06-13 | Release date: | 2017-05-31 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Activity-based probes for functional interrogation of retaining beta-glucuronidases. Nat. Chem. Biol., 13, 2017
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5L77
| A glycoside hydrolase mutant with an unreacted activity based probe bound | Descriptor: | (1~{R},2~{S},3~{R},4~{S},5~{S},6~{R})-7-[8-[(azanylidene-{4}-azanylidene)amino]octyl]-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Jin, Y, Wu, L, Jiang, J.B, Overkleeft, H.S, Davies, G.J. | Deposit date: | 2016-06-02 | Release date: | 2017-05-31 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Activity-based probes for functional interrogation of retaining beta-glucuronidases. Nat. Chem. Biol., 13, 2017
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5L9Y
| Crystal structure of human heparanase, in complex with glucuronic acid configured aziridine probe JJB355 | Descriptor: | (1~{S},2~{R},3~{S},4~{S},5~{S},6~{R})-2-(8-azidooctylamino)-3,4,5,6-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Wu, L, Jin, Y, Davies, G.J. | Deposit date: | 2016-06-13 | Release date: | 2017-05-31 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Activity-based probes for functional interrogation of retaining beta-glucuronidases. Nat. Chem. Biol., 13, 2017
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5LA4
| Crystal structure of apo human proheparanase | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Heparanase, ... | Authors: | Wu, L, Jin, Y, Davies, G.J. | Deposit date: | 2016-06-13 | Release date: | 2017-05-31 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Activity-based probes for functional interrogation of retaining beta-glucuronidases. Nat. Chem. Biol., 13, 2017
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5L9Z
| Crystal structure of human heparanase nucleophile mutant (E343Q), in complex with unreacted glucuronic acid configured aziridine probe JJB355 | Descriptor: | (1~{R},2~{S},3~{R},4~{S},5~{S},6~{R})-7-[8-[(azanylidene-{4}-azanylidene)amino]octyl]-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Wu, L, Jin, Y, Davies, G.J. | Deposit date: | 2016-06-13 | Release date: | 2017-05-31 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Activity-based probes for functional interrogation of retaining beta-glucuronidases. Nat. Chem. Biol., 13, 2017
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8RVK
| Maltodextrin phosphorylase (MalP) in complex with a alpha-1,2-cyclophellitol analogue | Descriptor: | (3~{a}~{R},4~{R},5~{R},6~{R},7~{a}~{S})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-1,3-benzoxazol-2-one, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | Authors: | Bennett, M, Ofman, T.P, Overkleeft, H.S, Davies, G.J. | Deposit date: | 2024-02-01 | Release date: | 2024-05-15 | Last modified: | 2024-06-12 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Conformational and Electronic Variations in 1,2- and 1,5a-Cyclophellitols and their Impact on Retaining alpha-Glucosidase Inhibition. Chemistry, 30, 2024
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8F2Y
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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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5MEH
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6YOZ
| HiCel7B labelled with b-1,4-glucosyl cyclophellitol | Descriptor: | (1R,2S,3S,4S,5R,6R)-6-(HYDROXYMETHYL)CYCLOHEXANE-1,2,3,4,5-PENTOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETAMIDE, ... | Authors: | McGregor, N.G.S, Davies, G.J. | Deposit date: | 2020-04-15 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Glycosylated cyclophellitol-derived activity-based probes and inhibitors for cellulases. Rsc Chem Biol, 1, 2020
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7MX4
| CD1c with antigen analogue 1 | Descriptor: | (2S)-2,3-dihydroxypropyl hexadecanoate, (4S,8R,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl (1R,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl hydrogen (R)-phosphate, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | Authors: | Cao, T.P, Shahine, A, Rossjohn, J. | Deposit date: | 2021-05-18 | Release date: | 2021-11-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Rational design of a hydrolysis-resistant mycobacterial phosphoglycolipid antigen presented by CD1c to T cells. J.Biol.Chem., 297, 2021
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7MXF
| CD1c with antigen analogue 2 | Descriptor: | (2S)-2,3-dihydroxypropyl hexadecanoate, 2,6-anhydro-1-deoxy-1-[(S)-hydroxy{[(4R,8S,12R,16R,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-D-glycero-D-galacto-heptitol, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | Authors: | Cao, T.P, Shahine, A, Rossjohn, J. | Deposit date: | 2021-05-19 | Release date: | 2021-11-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Rational design of a hydrolysis-resistant mycobacterial phosphoglycolipid antigen presented by CD1c to T cells. J.Biol.Chem., 297, 2021
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7MXH
| CD1c with antigen analogue 3 | Descriptor: | (2S)-2,3-dihydroxypropyl hexadecanoate, 2,6-anhydro-1-deoxy-1,1-difluoro-1-[(R)-hydroxy{[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-D-glycero-D-galacto-heptitol, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Cao, T.P, Shahine, A, Rossjohn, J. | Deposit date: | 2021-05-19 | Release date: | 2021-11-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Rational design of a hydrolysis-resistant mycobacterial phosphoglycolipid antigen presented by CD1c to T cells. J.Biol.Chem., 297, 2021
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7DIF
| GH127 beta-L-arabinofuranosidase HypBA1 covalently complexed with beta-L-arabinofuranose-configured cyclophellitol at 1.75-angstrom resolution | Descriptor: | (1S,2S,3R,4R)-3-(hydroxymethyl)cyclopentane-1,2,4-triol, Non-reducing end beta-L-arabinofuranosidase, POTASSIUM ION, ... | Authors: | Amaki, S, McGregor, N.G.S, Arakawa, T, Yamada, C, Borlandelli, V, Overkleeft, H.S, Davies, G.J, Fushinobu, S. | Deposit date: | 2020-11-19 | Release date: | 2021-01-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Cysteine Nucleophiles in Glycosidase Catalysis: Application of a Covalent beta-l-Arabinofuranosidase Inhibitor. Angew.Chem.Int.Ed.Engl., 60, 2021
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6ZBM
| Structure of the D125N mutant of the catalytic domain of the Bacillus circulans alpha-1,6 Mannanase in complex with an alpha-1,6-alpha-manno-cyclophellitol carbasugar-stabilised trisaccharide inhibitor | Descriptor: | (1~{R},2~{R},3~{R},4~{S},5~{R})-4-[[(1~{S},2~{S},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-2,3,4-tris(oxidanyl)cyclohexyl]oxymethyl]cyclohexane-1,2,3,5-tetrol, 1,2-ETHANEDIOL, Alpha-1,6-mannanase, ... | Authors: | Davies, G.J, Offen, W.A. | Deposit date: | 2020-06-08 | Release date: | 2021-04-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Development of Non-Hydrolysable Oligosaccharide Activity-Based Inactivators for Endoglycanases: A Case Study on alpha-1,6 Mannanases. Chemistry, 27, 2021
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6ZBW
| Structure of the D125N mutant of the catalytic domain of the Bacillus circulans alpha-1,6 Mannanase in complex with an alpha-1,6-alpha-manno-cyclophellitol trisaccharide inhibitor | Descriptor: | (1~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol, 1,2-ETHANEDIOL, Alpha-1,6-mannanase, ... | Authors: | Davies, G.J, Offen, W.A. | Deposit date: | 2020-06-09 | Release date: | 2021-04-28 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Development of Non-Hydrolysable Oligosaccharide Activity-Based Inactivators for Endoglycanases: A Case Study on alpha-1,6 Mannanases. Chemistry, 27, 2021
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5JHR
| Yeast 20S proteasome in complex with the peptidic epoxyketone inhibitor 27 | Descriptor: | (2S)-2-azido-N-[(2S)-3-(biphenyl-4-yl)-1-{[(2S)-1-{[(2S,3S,4R)-3,5-dihydroxy-4-methylpentan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-1-oxopropan-2-yl]-3-phenylpropanamide (non-preferred name), 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | Authors: | Huber, E.M, Groll, M. | Deposit date: | 2016-04-21 | Release date: | 2016-08-03 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure-Based Design of beta 5c Selective Inhibitors of Human Constitutive Proteasomes. J.Med.Chem., 59, 2016
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5JHS
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