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4UR9
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BU of 4ur9 by Molmil
Structure of ligand bound glycosylhydrolase
Descriptor: 4-ethoxyquinazoline, CALCIUM ION, O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE, ...
Authors:Darby, J.F, Landstroem, J, Roth, C, He, Y, Schultz, M, Davies, G.J, Hubbard, R.E.
Deposit date:2014-06-27
Release date:2015-02-25
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of Selective Small-Molecule Activators of a Bacterial Glycoside Hydrolase.
Angew.Chem.Int.Ed.Engl., 53, 2014
5FL0
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BU of 5fl0 by Molmil
Structure of a hydrolase with an inhibitor
Descriptor: (3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-(butylamino)-5-(hydroxymethyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d] [1,3]thiazole-6,7-diol, 1,2-ETHANEDIOL, CALCIUM ION, ...
Authors:Cekic, N, Heinonen, J.E, Stubbs, K.A, Roth, C, McEachern, E.J, Davies, G.J, Vocadlo, D.J.
Deposit date:2015-10-20
Release date:2016-08-31
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Analysis of transition state mimicry by tight binding aminothiazoline inhibitors provides insight into catalysis by humanO-GlcNAcase.
Chem Sci, 7, 2016
7OU8
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BU of 7ou8 by Molmil
Human O-GlcNAc hydrolase in complex with DNJNAc-thiazolidines
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, O-GlcNAcase BT_4395, ...
Authors:Males, A, Davies, G.J, Gonzalez-Cuesta, M, Mellet, C.O, Fernandez, J.M.G, Sidhu, P, Ashmus, R, Busmann, J, Vocadlo, D.J, Foster, L.
Deposit date:2021-06-11
Release date:2022-04-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Bicyclic Picomolar OGA Inhibitors Enable Chemoproteomic Mapping of Its Endogenous Post-translational Modifications
J.Am.Chem.Soc., 144, 2022
5MI4
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BU of 5mi4 by Molmil
BtGH84 mutant with covalent modification by MA3
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, O-GlcNAcase BT_4395, ...
Authors:Darby, J.F, Davies, G.J, Hubbard, R.E.
Deposit date:2016-11-27
Release date:2017-11-01
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Increase of enzyme activity through specific covalent modification with fragments.
Chem Sci, 8, 2017
5OXD
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BU of 5oxd by Molmil
Complex of a C. perfringens O-GlcNAcase with a fragment hit
Descriptor: 5-(trifluoromethyl)-2,3-dihydro-1~{H}-1,4-diazepine, CADMIUM ION, O-GlcNAcase NagJ
Authors:Rafie, K, van Aalten, D.M.F.
Deposit date:2017-09-06
Release date:2018-05-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:O-GlcNAcase Fragment Discovery with Fluorescence Polarimetry.
ACS Chem. Biol., 13, 2018
2WZI
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BU of 2wzi by Molmil
BtGH84 D243N in complex with 5F-oxazoline
Descriptor: (3AS,5S,6S,7R,7AR)-5-FLUORO-5-(HYDROXYMETHYL)-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]OXAZOLE-6,7-DIOL, CALCIUM ION, GLYCEROL, ...
Authors:He, Y, Davies, G.J.
Deposit date:2009-11-30
Release date:2010-01-26
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Visualizing the Reaction Coordinate of an O-Glcnac Hydrolase
J.Am.Chem.Soc., 132, 2010
2X0Y
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BU of 2x0y by Molmil
Screening-based discovery of drug-like O-GlcNAcase inhibitor scaffolds
Descriptor: 7-[(2S)-2,3-DIHYDROXYPROPYL]-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE, O-GLCNACASE NAGJ
Authors:Dorfmueller, H.C, van Aalten, D.M.F.
Deposit date:2009-12-18
Release date:2010-01-12
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Screening-Based Discovery of Drug-Like O-Glcnacase Inhibitor Scaffolds
FEBS Lett., 584, 2010
5FKY
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BU of 5fky by Molmil
Structure of a hydrolase bound with an inhibitor
Descriptor: (3aR,5R,6S,7R,7aR)-2-amino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol, GLYCEROL, O-GLCNACASE BT_4395
Authors:Cekic, N, Heinonen, J.E, Stubbs, K.A, Roth, C, McEachern, E.J, Davies, G.J, Vocadlo, D.J.
Deposit date:2015-10-20
Release date:2016-01-27
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Analysis of transition state mimicry by tight binding aminothiazoline inhibitors provides insight into catalysis by humanO-GlcNAcase.
Chem Sci, 7, 2016
2XM2
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BU of 2xm2 by Molmil
BtGH84 in complex with LOGNAc
Descriptor: GLYCEROL, N-acetylglucosaminono-1,5-lactone (Z)-oxime, O-GLCNACASE BT_4395
Authors:He, Y, Davies, G.J.
Deposit date:2010-07-22
Release date:2011-08-03
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Inhibition of a Bacterial O-Glcnacase Homologue by Lactone and Lactam Derivatives: Structural, Kinetic and Thermodynamic Analyses.
Amino Acids, 40, 2011
5MI7
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BU of 5mi7 by Molmil
BtGH84 mutant with covalent modification by MA4 in complex with PUGNAc
Descriptor: CALCIUM ION, O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE, O-GlcNAcase BT_4395, ...
Authors:Darby, J.F, Davies, G.J, Hubbard, R.E.
Deposit date:2016-11-27
Release date:2017-11-01
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Increase of enzyme activity through specific covalent modification with fragments.
Chem Sci, 8, 2017
5MI5
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BU of 5mi5 by Molmil
BtGH84 mutant with covalent modification by MA3 in complex with PUGNAc
Descriptor: CALCIUM ION, O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE, O-GlcNAcase BT_4395, ...
Authors:Darby, J.F, Davies, G.J, Hubbard, R.E.
Deposit date:2016-11-27
Release date:2017-11-01
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Increase of enzyme activity through specific covalent modification with fragments.
Chem Sci, 8, 2017
5MI6
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BU of 5mi6 by Molmil
BtGH84 mutant with covalent modification by MA3 in complex with Thiamet G
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, 1,2-ETHANEDIOL, CALCIUM ION, ...
Authors:Darby, J.F, Davies, G.J, Hubbard, R.E.
Deposit date:2016-11-27
Release date:2017-11-01
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:Increase of enzyme activity through specific covalent modification with fragments.
Chem Sci, 8, 2017
7K41
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BU of 7k41 by Molmil
Bacterial O-GlcNAcase (OGA) with compound
Descriptor: 1,2-ETHANEDIOL, 4-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)pyrimidin-2-amine, ACETATE ION, ...
Authors:Lane, W, Tjhen, R, Snell, G, Sang, B.
Deposit date:2020-09-14
Release date:2021-01-13
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of a Novel and Brain-Penetrant O -GlcNAcase Inhibitor via Virtual Screening, Structure-Based Analysis, and Rational Lead Optimization.
J.Med.Chem., 64, 2021
7KHV
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BU of 7khv by Molmil
CpOGA IN COMPLEX WITH LIGAND 54
Descriptor: CALCIUM ION, CHLORIDE ION, N-(5-{[6-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,6-diazaspiro[3.4]octan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide, ...
Authors:Shaffer, P.L.
Deposit date:2020-10-22
Release date:2020-12-02
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Diazaspirononane Nonsaccharide Inhibitors of O-GlcNAcase (OGA) for the Treatment of Neurodegenerative Disorders.
J.Med.Chem., 63, 2020
2CBJ
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BU of 2cbj by Molmil
Structure of the Clostridium perfringens NagJ family 84 glycoside hydrolase, a homologue of human O-GlcNAcase in complex with PUGNAc
Descriptor: CHLORIDE ION, HYALURONIDASE, O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE
Authors:Rao, F.V, Dorfmueller, H.C, Villa, F, Allwood, M, Eggleston, I.M, van Aalten, D.M.F.
Deposit date:2006-01-05
Release date:2006-02-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structural insights into the mechanism and inhibition of eukaryotic O-GlcNAc hydrolysis.
EMBO J., 25, 2006
2J62
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BU of 2j62 by Molmil
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:2024-05-08
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
2CBI
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BU of 2cbi by Molmil
Structure of the Clostridium perfringens NagJ family 84 glycoside hydrolase, a homologue of human O-GlcNAcase
Descriptor: CHLORIDE ION, GAMMA-BUTYROLACTONE, GLYCEROL, ...
Authors:Rao, F.V, Dorfmueller, H.C, Villa, F, Allwood, M, Eggleston, I.M, van Aalten, D.M.F.
Deposit date:2006-01-04
Release date:2006-02-13
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structural insights into the mechanism and inhibition of eukaryotic O-GlcNAc hydrolysis.
EMBO J., 25, 2006
2CHN
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BU of 2chn by Molmil
Bacteroides thetaiotaomicron hexosaminidase with O-GlcNAcase activity- NAG-thiazoline complex
Descriptor: 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL, CALCIUM ION, GLUCOSAMINIDASE, ...
Authors:Dennis, R.J, Taylor, E.J, Macauley, M.S, Stubbs, K.A, Turkenburg, J.P, Hart, S.J, Black, G.N, Vocadlo, D.J, Davies, G.J.
Deposit date:2006-03-15
Release date:2006-05-08
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure and Mechanism of a Bacterial B-Glucosaminidase Having O-Glcnacase Activity
Nat.Struct.Mol.Biol., 13, 2006
2J47
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BU of 2j47 by Molmil
Bacteroides thetaiotaomicron GH84 O-GlcNAcase in complex with a imidazole-pugnac hybrid 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, GLUCOSAMINIDASE, GLYCEROL
Authors:Dennis, R.J, Davies, G.J.
Deposit date:2006-08-25
Release date:2006-10-03
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:Inhibition of O-Glcnacase by a Gluco-Configured Nagstatin and a Pugnac-Imidazole Hybrid Inhibitor
Chem. Commun., 42, 2006
2J4G
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BU of 2j4g by Molmil
Bacteroides thetaiotaomicron GH84 O-GlcNAcase in complex with n-butyl- thiazoline inhibitor
Descriptor: (3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL, ACETATE ION, GLYCEROL, ...
Authors:Dennis, R.J, Davies, G.J.
Deposit date:2006-08-31
Release date:2007-01-30
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Analysis of Pugnac and Nag-Thiazoline as Transition State Analogues for Human O-Glcnacase: Mechanistic and Structural Insights Into Inhibitor Selectivity and Transition State Poise.
J.Am.Chem.Soc., 129, 2007
5FL1
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BU of 5fl1 by Molmil
Structure of a hydrolase with an inhibitor
Descriptor: (3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-5-(hydroxymethyl)-2-(prop-2-enylamino)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]thiazole-6,7-diol, 1,2-ETHANEDIOL, CALCIUM ION, ...
Authors:Cekic, N, Heinonen, J.E, Stubbs, K.A, Roth, C, McEachern, E.J, Davies, G.J, Vocadlo, D.J.
Deposit date:2015-10-20
Release date:2016-08-31
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Analysis of transition state mimicry by tight binding aminothiazoline inhibitors provides insight into catalysis by humanO-GlcNAcase.
Chem Sci, 7, 2016
2CHO
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BU of 2cho by Molmil
Bacteroides thetaiotaomicron hexosaminidase with O-GlcNAcase activity
Descriptor: ACETATE ION, CALCIUM ION, GLUCOSAMINIDASE, ...
Authors:Dennis, R.J, Taylor, E.J, Macauley, M.S, Stubbs, K.A, Turkenburg, J.P, Hart, S.J, Black, G.N, Vocadlo, D.J, Davies, G.J.
Deposit date:2006-03-16
Release date:2006-06-19
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure and Mechanism of a Bacterial B-Glucosaminidase Having O-Glcnacase Activity
Nat.Struct.Mol.Biol., 13, 2006
2JIW
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BU of 2jiw by Molmil
Bacteroides thetaiotaomicron GH84 O-GlcNAcase in complex with 2- Acetylamino-2-deoxy-1-epivalienamine
Descriptor: N-[(1S,2R,5R,6R)-2-AMINO-5,6-DIHYDROXY-4-(HYDROXYMETHYL)CYCLOHEX-3-EN-1-YL]ACETAMIDE, O-GLCNACASE BT_4395
Authors:Dennis, R.J, Davies, G.J.
Deposit date:2007-07-02
Release date:2007-08-07
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:A 1-Acetamido Derivative of 6-Epi-Valienamine: An Inhibitor of a Diverse Group of Beta-N-Acetylglucosaminidases.
Org.Biomol.Chem., 5, 2007
6PV5
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BU of 6pv5 by Molmil
Structure of CpGH84B
Descriptor: 1,2-ETHANEDIOL, Putative O-GlcNAcase nagJ
Authors:Pluvinage, B, Boraston, A.B.
Deposit date:2019-07-19
Release date:2019-09-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Structural and functional analysis of four family 84 glycoside hydrolases from the opportunistic pathogen Clostridium perfringens.
Glycobiology, 30, 2019
6PWI
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BU of 6pwi by Molmil
Structure of CpGH84D
Descriptor: 1,2-ETHANEDIOL, Putative hyaluronoglucosaminidase
Authors:Pluvinage, B, Boraston, A.B.
Deposit date:2019-07-23
Release date:2019-09-11
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structural and functional analysis of four family 84 glycoside hydrolases from the opportunistic pathogen Clostridium perfringens.
Glycobiology, 30, 2019

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數據於2024-09-18公開中

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