5OA6
| Crystal structure of ScGas2 in complex with compound 12 | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-quinolin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol, 1,2-ETHANEDIOL, 1,3-beta-glucanosyltransferase GAS2, ... | Authors: | Delso, I, Valero-Gonzalez, J, Gomollon-Bel, F, Castro-Lopez, J, Fang, W, Navratilova, I, Van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R. | Deposit date: | 2017-06-21 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Inhibitors against Fungal Cell Wall Remodeling Enzymes. ChemMedChem, 13, 2018
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5O9O
| Crystal structure of ScGas2 in complex with compound 7. | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-(naphthalen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol, 1,2-ETHANEDIOL, 1,3-beta-glucanosyltransferase GAS2 | Authors: | Delso, I, Valero-Gonzalez, J, Fang, W, Gomollon-Bel, F, Castro-Lopez, J, Navratilova, I, van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R. | Deposit date: | 2017-06-19 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Inhibitors against Fungal Cell Wall Remodeling Enzymes. ChemMedChem, 13, 2018
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5O9Y
| Crystal structure of ScGas2 in complex with compound 11 | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-pyridin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol, 1,2-ETHANEDIOL, 1,3-beta-glucanosyltransferase GAS2, ... | Authors: | Delso, I, Valero-Gonzalez, J, Gomollon-Bel, F, Castro-Lopez, J, Fang, W, Navratilova, I, Van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R. | Deposit date: | 2017-06-20 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Inhibitors against Fungal Cell Wall Remodeling Enzymes. ChemMedChem, 13, 2018
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5O9Q
| Crystal structure of ScGas2 in complex with compound 6 | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(phenylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol, 1,3-beta-glucanosyltransferase GAS2, beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose | Authors: | Delso, I, Valero-Gonzalez, J, Gomollon-Bel, F, Castro-Lopez, J, Fang, W, Navratilova, I, Van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R. | Deposit date: | 2017-06-20 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Inhibitors against Fungal Cell Wall Remodeling Enzymes. ChemMedChem, 13, 2018
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5O6C
| Crystal Structure of a threonine-selective RCR E3 ligase | Descriptor: | E3 ubiquitin-protein ligase MYCBP2, ZINC ION | Authors: | Pao, K.-C, Rafie, K.Z, van Aalten, D, Virdee, S. | Deposit date: | 2017-06-06 | Release date: | 2018-04-18 | Last modified: | 2018-05-02 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Activity-based E3 ligase profiling uncovers an E3 ligase with esterification activity. Nature, 556, 2018
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5O9P
| Crystal structure of Gas2 in complex with compound 10 | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(pyridin-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol, 1,2-ETHANEDIOL, 1,3-beta-glucanosyltransferase GAS2 | Authors: | Delso, I, Valero-Gonzalez, J, Gomollon-Bel, F, Castro-Lopez, J, Fang, W, Navratilova, I, Van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R. | Deposit date: | 2017-06-19 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Inhibitors against Fungal Cell Wall Remodeling Enzymes. ChemMedChem, 13, 2018
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5OA2
| Crystal structure of ScGas2 in complex with compound 8 | Descriptor: | 1,2-ETHANEDIOL, 1,3-beta-glucanosyltransferase GAS2, SULFATE ION, ... | Authors: | Delso, I, Valero-Gonzalez, J, Gomollon-Bel, F, Castro-Lopez, J, Fang, W, Navratilova, I, Van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R. | Deposit date: | 2017-06-20 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Inhibitors against Fungal Cell Wall Remodeling Enzymes. ChemMedChem, 13, 2018
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5O9R
| Crystal structure of ScGas2 in complex with compound 9 | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(thiophen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol, 1,2-ETHANEDIOL, 1,3-beta-glucanosyltransferase GAS2, ... | Authors: | Delso, I, Valero-Gonzalez, J, Gomollon-Bel, F, Castro-Lopez, J, Fang, W, Navratilova, I, Van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R. | Deposit date: | 2017-06-20 | Release date: | 2018-05-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Inhibitors against Fungal Cell Wall Remodeling Enzymes. ChemMedChem, 13, 2018
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5BNW
| The active site of O-GlcNAc transferase imposes constraints on substrate sequence | Descriptor: | (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate, UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit, laminB1 residues 179-191 | Authors: | Pathak, S, Alonso, J, Schimpl, M, Rafie, K, Blair, D.E, Borodkin, V.S, Albarbarawi, O, van Aalten, D.M.F. | Deposit date: | 2015-05-26 | Release date: | 2015-08-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | The active site of O-GlcNAc transferase imposes constraints on substrate sequence. Nat.Struct.Mol.Biol., 22, 2015
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5C1D
| Human OGT in complex with UDP-5S-GlcNAc and substrate peptide (RB2L) | Descriptor: | (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate, PHOSPHATE ION, Retinoblastoma-like protein 2, ... | Authors: | Schimpl, M, Rafie, K, van Aalten, D.M.F. | Deposit date: | 2015-06-13 | Release date: | 2015-08-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | The active site of O-GlcNAc transferase imposes constraints on substrate sequence. Nat.Struct.Mol.Biol., 22, 2015
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1O6I
| Chitinase B from Serratia marcescens complexed with the catalytic intermediate mimic cyclic dipeptide CI4. | Descriptor: | Chitinase, GLYCEROL, SULFATE ION, ... | Authors: | Houston, D.R, Eggleston, I, Synstad, B, Eijsink, V.G.H, van Aalten, D.M.F. | Deposit date: | 2002-10-03 | Release date: | 2003-03-30 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The cyclic dipeptide CI-4 [cyclo-(l-Arg-d-Pro)] inhibits family 18 chitinases by structural mimicry of a reaction intermediate. Biochem. J., 368, 2002
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5DIY
| Thermobaculum terrenum O-GlcNAc hydrolase mutant - D120N | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hyaluronidase, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 | Authors: | Ostrowski, A, Gundogdu, M, Ferenbach, A.T, Lebedev, A, van Aalten, D.M.F. | Deposit date: | 2015-09-01 | Release date: | 2015-10-28 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Evidence for a Functional O-Linked N-Acetylglucosamine (O-GlcNAc) System in the Thermophilic Bacterium Thermobaculum terrenum. J.Biol.Chem., 290, 2015
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5DJS
| Thermobaculum terrenum O-GlcNAc transferase mutant - K341M | Descriptor: | Tetratricopeptide TPR_2 repeat protein, URIDINE-5'-DIPHOSPHATE | Authors: | Ostrowski, A, Gundogdu, M, Ferenbach, A.T, Lebedev, A, van Aalten, D.M.F. | Deposit date: | 2015-09-02 | Release date: | 2015-10-28 | Last modified: | 2017-08-30 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Evidence for a Functional O-Linked N-Acetylglucosamine (O-GlcNAc) System in the Thermophilic Bacterium Thermobaculum terrenum. J.Biol.Chem., 290, 2015
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2J4O
| Structure of TAB1 | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 7-INTERACTING PROTEIN 1 | Authors: | van Aalten, D. | Deposit date: | 2006-09-01 | Release date: | 2006-09-04 | Last modified: | 2019-03-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Tak1-Binding Protein 1 is a Pseudophosphatase. Biochem.J., 399, 2006
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5FIH
| SACCHAROMYCES CEREVISIAE GAS2P (E176Q MUTANT) IN COMPLEX WITH LAMINARITETRAOSE AND LAMINARIPENTAOSE | Descriptor: | 1,3-BETA-GLUCANOSYLTRANSFERASE, beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-alpha-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose, beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-alpha-D-glucopyranose | Authors: | Raich, L, Borodkin, V, van Aalten, D.M.F, Hurtado-Guerrero, R, Rovira, C. | Deposit date: | 2015-09-25 | Release date: | 2016-02-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A Trapped Covalent Intermediate of a Glycoside Hydrolase on the Pathway to Transglycosylation. Insights from Experiments and Quantum Mechanics/Molecular Mechanics Simulations. J. Am. Chem. Soc., 138, 2016
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5LVV
| Human OGT in complex with UDP and fused substrate peptide (Tab1) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit,UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit, URIDINE-5'-DIPHOSPHATE | Authors: | Raimi, O. | Deposit date: | 2016-09-14 | Release date: | 2017-07-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Recognition of a glycosylation substrate by the O-GlcNAc transferase TPR repeats. Open Biol, 7, 2017
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3CHE
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3CHC
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3CH9
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3CHF
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3CHD
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5OAT
| PINK1 structure | Descriptor: | MAGNESIUM ION, Serine/threonine-protein kinase PINK1, mitochondrial-like Protein | Authors: | Kumar, A, Tamjar, J, Woodroof, H.I, Raimi, O.G, Waddell, A.Y, Peggie, M, Muqit, M.M.K, van Aalten, D.M.F. | Deposit date: | 2017-06-23 | Release date: | 2017-10-11 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | Structure of PINK1 and mechanisms of Parkinson's disease associated mutations. Elife, 6, 2017
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1H0I
| Complex of a chitinase with the natural product cyclopentapeptide argifin from Gliocladium | Descriptor: | ARGIFIN, CHITINASE B, GLYCEROL, ... | Authors: | Houston, D.R, Shiomi, K, Arai, N, Omura, S, Peter, M.G, Turberg, A, Synstad, B, Eijsink, V.G.H, Aalten, D.M.F. | Deposit date: | 2002-06-19 | Release date: | 2002-06-27 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | High Resolution Inhibited Complexes of a Chitinase with Natural Product Cyclopentapeptides - Peptide Mimicry of a Carbohydrate Substrate Proc.Natl.Acad.Sci.USA, 99, 2002
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1H0G
| Complex of a chitinase with the natural product cyclopentapeptide argadin from Clonostachys | Descriptor: | Argadin, CHITINASE B, GLYCEROL | Authors: | Houston, D, Shiomi, K, Arai, N, Omura, S, Peter, M.G, Turberg, A, Synstad, B, Eijsink, V.G.H, Aalten, D.M.F. | Deposit date: | 2002-06-19 | Release date: | 2002-06-27 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | High Resolution Inhibited Complexes of a Chitinase with Natural Product Cyclopentapeptides - Peptide Mimicry of a Carbohydrate Substrate Proc.Natl.Acad.Sci.USA, 99, 2002
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2J62
| Structure of a bacterial O-glcnacase in complex with glcnacstatin | Descriptor: | CHLORIDE ION, N-[(5R,6R,7R,8S)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-2-(2-PHENYLETHYL)-1,5,6,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYRIDIN-8-YL]-2-METHYLPROPANAMIDE, O-GlcNAcase NagJ | Authors: | Dorfmueller, H.C, Borodkin, V.S, Schimpl, M, Shepherd, S.M, Shpiro, N.A, van Aalten, D.M.F. | Deposit date: | 2006-09-22 | Release date: | 2007-02-13 | Last modified: | 2018-11-28 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | GlcNAcstatin: a picomolar, selective O-GlcNAcase inhibitor that modulates intracellular O-glcNAcylation levels. J. Am. Chem. Soc., 128, 2006
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