5M7U
| Structure of human O-GlcNAc hydrolase with new iminocyclitol type inhibitor | Descriptor: | 2-[(2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-[3-[3-(trifluoromethyl)phenyl]propyl]pyrrolidin-2-yl]-~{N}-methyl-ethanamide, Protein O-GlcNAcase | Authors: | Roth, C, Chan, S, Offen, W.A, Hemsworth, G.R, Willems, L.I, King, D, Varghese, V, Britton, R, Vocadlo, D.J, Davies, G.J. | Deposit date: | 2016-10-28 | Release date: | 2017-03-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural and functional insight into human O-GlcNAcase. Nat. Chem. Biol., 13, 2017
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5M7R
| Structure of human O-GlcNAc hydrolase | Descriptor: | Protein O-GlcNAcase | Authors: | Roth, C, Chan, S, Offen, W.A, Hemsworth, G.R, Willems, L.I, King, D, Varghese, V, Britton, R, Vocadlo, D.J, Davies, G.J. | Deposit date: | 2016-10-28 | Release date: | 2017-03-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structural and functional insight into human O-GlcNAcase. Nat. Chem. Biol., 13, 2017
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5M7T
| Structure of human O-GlcNAc hydrolase with PugNAc type inhibitor | Descriptor: | (5R,6R,7R,8S)-8-(ACETYLAMINO)-6,7-DIHYDROXY-5-(HYDROXYMETHYL)-N-PHENYL-1,5,6,7,8,8A-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE-2-CARBOXAMIDE, Protein O-GlcNAcase | Authors: | Roth, C, Chan, S, Offen, W.A, Hemsworth, G.R, Willems, L.I, King, D, Varghese, V, Britton, R, Vocadlo, D.J, Davies, G.J. | Deposit date: | 2016-10-28 | Release date: | 2017-03-29 | Last modified: | 2017-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural and functional insight into human O-GlcNAcase. Nat. Chem. Biol., 13, 2017
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5M7S
| Structure of human O-GlcNAc hydrolase with bound transition state analog ThiametG | Descriptor: | (3AR,5R,6S,7R,7AR)-2-(ETHYLAMINO)-5-(HYDROXYMETHYL)-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL, Protein O-GlcNAcase | Authors: | Roth, C, Chan, S, Offen, W.A, Hemsworth, G.R, Willems, L.I, King, D, Varghese, V, Britton, R, Vocadlo, D.J, Davies, G.J. | Deposit date: | 2016-10-28 | Release date: | 2017-03-29 | Last modified: | 2017-08-30 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural and functional insight into human O-GlcNAcase. Nat. Chem. Biol., 13, 2017
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5ABH
| Structure of GH84 with ligand | Descriptor: | 1,2-ETHANEDIOL, 2-[(2R,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide, CALCIUM ION, ... | Authors: | Bergeron-Brlek, M, Goodwin-Tindall, J, Cekic, N, Varghese, V, Zandberg, W.F, Shan, X, Roth, C, Chan, S, Davies, G.J, Vocadlo, D.J, Britton, R. | Deposit date: | 2015-08-05 | Release date: | 2015-11-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A Convenient Approach to Stereoisomeric Iminocyclitols: Generation of Potent Brain-Permeable Oga Inhibitors. Angew.Chem.Int.Ed.Engl., 54, 2015
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5ABF
| Structure of GH84 with ligand | Descriptor: | 1,2-ETHANEDIOL, 2-[(2S,3R,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide, CALCIUM ION, ... | Authors: | Bergeron-Brlek, M, Goodwin-Tindall, J, Cekic, N, Varghese, V, Zandberg, W.F, Shan, X, Roth, C, Chan, S, Davies, G.J, Vocadlo, D.J, Britton, R. | Deposit date: | 2015-08-05 | Release date: | 2015-11-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A Convenient Approach to Stereoisomeric Iminocyclitols: Generation of Potent Brain-Permeable Oga Inhibitors. Angew.Chem.Int.Ed.Engl., 54, 2015
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5ABE
| Structure of GH84 with ligand | Descriptor: | 2-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide, CALCIUM ION, O-GLCNACASE BT_4395 | Authors: | Bergeron-Brlek, M, Goodwin-Tindall, J, Cekic, N, Varghese, V, Zandberg, W.F, Shan, X, Roth, C, Chan, S, Davies, G.J, Vocadlo, D.J, Britton, R. | Deposit date: | 2015-08-05 | Release date: | 2015-11-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Convenient Approach to Stereoisomeric Iminocyclitols: Generation of Potent Brain-Permeable Oga Inhibitors. Angew.Chem.Int.Ed.Engl., 54, 2015
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5ABG
| Structure of GH84 with ligand | Descriptor: | 1,2-ETHANEDIOL, 2-[(2R,3S,4R,5R)-1-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-2-yl]-N-methyl-ethanamide, CALCIUM ION, ... | Authors: | Bergeron-Brlek, M, Goodwin-Tindall, J, Cekic, N, Varghese, V, Zandberg, W.F, Shan, X, Roth, C, Chan, S, Davies, G.J, Vocadlo, D.J, Britton, R. | Deposit date: | 2015-08-05 | Release date: | 2015-11-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Convenient Approach to Stereoisomeric Iminocyclitols: Generation of Potent Brain-Permeable Oga Inhibitors. Angew.Chem.Int.Ed.Engl., 54, 2015
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5M1I
| Structure of GH36 alpha-galactosidase from Thermotoga maritima in a covalent complex with a cyclopropyl carbasugar. | Descriptor: | (1~{R},2~{S},3~{S},4~{S},6~{R})-4-fluoranyl-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3-diol, 1,2-ETHANEDIOL, Alpha-galactosidase, ... | Authors: | Pengelly, R, Gloster, T. | Deposit date: | 2016-10-07 | Release date: | 2016-11-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural Snapshots for Mechanism-Based Inactivation of a Glycoside Hydrolase by Cyclopropyl Carbasugars. Angew.Chem.Int.Ed.Engl., 55, 2016
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7NR4
| X-RAY STRUCTURE OF PRMT6 IN COMPLEX WITH indazole type inhibitor | Descriptor: | (2~{S})-2-azanyl-~{N}-[3-[3-(dimethylsulfamoyl)phenyl]-2~{H}-indazol-5-yl]propanamide, Protein arginine N-methyltransferase 6, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Steuber, H. | Deposit date: | 2021-03-02 | Release date: | 2021-04-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Rational Design and Synthesis of Selective PRMT4 Inhibitors: A New Chemotype for Development of Cancer Therapeutics*. Chemmedchem, 16, 2021
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5M0X
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5M12
| Structure of GH36 alpha-galactosidase from Thermotoga maritima in complex with intact cyclopropyl-carbasugar. | Descriptor: | (1~{R},2~{S},3~{S},4~{R},5~{S},6~{S})-5-[3,5-bis(fluoranyl)phenoxy]-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3,4-triol, Alpha-galactosidase, MAGNESIUM ION, ... | Authors: | Pengelly, R, Gloster, T. | Deposit date: | 2016-10-07 | Release date: | 2016-11-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Structural Snapshots for Mechanism-Based Inactivation of a Glycoside Hydrolase by Cyclopropyl Carbasugars. Angew.Chem.Int.Ed.Engl., 55, 2016
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5M16
| Structure of GH36 alpha-galactosidase from Thermotoga maritima in complex with a hydrolysed cyclopropyl carbasugar. | Descriptor: | (1~{R},2~{S},3~{S},4~{S},5~{S},6~{S})-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3,4,5-tetrol, Alpha-galactosidase, MAGNESIUM ION, ... | Authors: | Pengelly, R, Gloster, T. | Deposit date: | 2016-10-07 | Release date: | 2016-11-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Structural Snapshots for Mechanism-Based Inactivation of a Glycoside Hydrolase by Cyclopropyl Carbasugars. Angew.Chem.Int.Ed.Engl., 55, 2016
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6GWG
| Alpha-galactosidase from Thermotoga maritima in complex with cyclohexene-based carbasugar mimic of galactose covalently linked to the nucleophile | Descriptor: | (1~{S},2~{S},3~{S})-3-fluoranyl-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol, Alpha-galactosidase, GLYCEROL, ... | Authors: | Gloster, T.M, Oehler, V. | Deposit date: | 2018-06-24 | Release date: | 2018-08-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level. Nat Commun, 9, 2018
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6GVD
| Alpha-galactosidase from Thermotoga maritima in complex with cyclohexene-based carbasugar mimic of galactose | Descriptor: | (1~{S},2~{S},3~{S},4~{S})-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol, Alpha-galactosidase, MAGNESIUM ION, ... | Authors: | Gloster, T.M, Pengelly, R.J. | Deposit date: | 2018-06-20 | Release date: | 2018-08-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level. Nat Commun, 9, 2018
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6GX8
| Alpha-galactosidase from Thermotoga maritima in complex with hydrolysed cyclohexene-based carbasugar mimic of galactose | Descriptor: | (1~{S},2~{S},3~{S},4~{S})-3-fluoranyl-6-(hydroxymethyl)cyclohex-5-ene-1,2,4-triol, Alpha-galactosidase, GLYCEROL, ... | Authors: | Gloster, T.M, Oehler, V. | Deposit date: | 2018-06-26 | Release date: | 2018-08-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level. Nat Commun, 9, 2018
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6GTA
| Alpha-galactosidase mutant D378A from Thermotoga maritima in complex with intact cyclohexene-based carbasugar mimic of galactose with 3,5 difluorophenyl leaving group | Descriptor: | (1~{R},2~{S},3~{S},6~{S})-6-[3,5-bis(fluoranyl)phenoxy]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol, Alpha-galactosidase, MAGNESIUM ION, ... | Authors: | Gloster, T.M, Pengelly, R.J. | Deposit date: | 2018-06-17 | Release date: | 2018-08-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level. Nat Commun, 9, 2018
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6GWF
| Alpha-galactosidase mutant D387A from Thermotoga maritima in complex with intact cyclohexene-based carbasugar mimic of galactose with 2,4-dinitro leaving group | Descriptor: | (1~{S},2~{S},5~{S},6~{R})-5-(2,4-dinitrophenoxy)-6-fluoranyl-3-(hydroxymethyl)cyclohex-3-ene-1,2-diol, Alpha-galactosidase, MAGNESIUM ION, ... | Authors: | Gloster, T.M, Oehler, V. | Deposit date: | 2018-06-24 | Release date: | 2018-08-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level. Nat Commun, 9, 2018
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