Author results

6TKA
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CRYSTAL STRUCTURE OF HUMAN O-GLCNAC TRANSFERASE BOUND TO SUBSTRATE 7 AND A PEPTIDE FROM HCF-1 PRO-REPEAT 2 (11-26)
Descriptor:UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit, HCF-1 pro-repeat 2 (11-26), [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{S},6~{R})-3-[6-(butanoylamino)hexanoylamino]-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] hydrogen phosphate, ...
Authors:Meek, R.W., Davies, G.J.
Deposit date:2019-11-28
Release date:2020-03-04
Last modified:2020-06-10
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:A Direct Fluorescent Activity Assay for Glycosyltransferases Enables Convenient High-Throughput Screening: Application to O-GlcNAc Transferase.
Angew.Chem.Int.Ed.Engl., 59, 2020
6PM9
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CRYSTAL STRUCTURE OF THE CORE CATALYTIC DOMAIN OF HUMAN O-GLCNACASE BOUND TO MK-8719
Descriptor:O-GlcNAcase TIM-barrel domain, O-GlcNAcase stalk domain, (3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
Authors:Klein, D.J., Selnick, H.G., Duffy, J.L., McEachern, E.J.
Deposit date:2019-07-01
Release date:2019-09-18
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (2.86 Å)
Cite:Discovery of MK-8719, a Potent O-GlcNAcase Inhibitor as a Potential Treatment for Tauopathies.
J.Med.Chem., 62, 2019
6DTE
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GLCNAC-INSPIRED CYCLOPHELLITOL BOUND TO NAGZ
Descriptor:Beta-hexosaminidase, 2,2,2-trifluoro-N-[(1R,2R,3R,4R,5R,6R)-2,3,5,6-tetrahydroxy-4-(hydroxymethyl)cyclohexyl]acetamide
Authors:Mark, B.L., Winogrodzki, J.L.
Deposit date:2018-06-15
Release date:2019-04-24
Last modified:2020-01-08
Method:X-RAY DIFFRACTION (1.929 Å)
Cite:A mechanism-based GlcNAc-inspired cyclophellitol inactivator of the peptidoglycan recycling enzyme NagZ reverses resistance to beta-lactams in Pseudomonas aeruginosa.
Chem. Commun. (Camb.), 54, 2018
6MK6
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CARBAPENEMASE VCC-1 FROM VIBRIO CHOLERAE N14-02106
Descriptor:Beta-lactamase
Authors:Mark, B.L., Vadlamani, G.
Deposit date:2018-09-25
Release date:2019-01-30
Last modified:2020-01-08
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Molecular Basis for the Potent Inhibition of the Emerging Carbapenemase VCC-1 by Avibactam.
Antimicrob. Agents Chemother., 63, 2019
6MKQ
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CARBAPENEMASE VCC-1 BOUND TO AVIBACTAM
Descriptor:Beta-lactamase, (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide
Authors:Mark, B.L., Vadlamani, G.
Deposit date:2018-09-26
Release date:2019-01-30
Last modified:2020-01-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Molecular Basis for the Potent Inhibition of the Emerging Carbapenemase VCC-1 by Avibactam.
Antimicrob. Agents Chemother., 63, 2019
5UTP
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CRYSTAL STRUCTURE OF BURKHOLDERIA CENOCEPACIA FAMILY 3 GLYCOSIDE HYDROLASE (NAGZ) BOUND TO N-ETHYLBUTYRYL-PUGNAC
Descriptor:Beta-hexosaminidase, N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]-2-ethylbutanamide
Authors:Vadlamani, G., Mark, B.L.
Deposit date:2017-02-15
Release date:2017-04-19
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Conformational flexibility of the glycosidase NagZ allows it to bind structurally diverse inhibitors to suppress beta-lactam antibiotic resistance.
Protein Sci., 26, 2017
5UTQ
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CRYSTAL STRUCTURE OF BURKHOLDERIA CENOCEPACIA FAMILY 3 GLYCOSIDE HYDROLASE (NAGZ) BOUND TO PUGNAC
Descriptor:Beta-hexosaminidase, O-(2-ACETAMIDO-2-DEOXY D-GLUCOPYRANOSYLIDENE) AMINO-N-PHENYLCARBAMATE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID
Authors:Vadlamani, G., Mark, B.L.
Deposit date:2017-02-15
Release date:2017-04-19
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Conformational flexibility of the glycosidase NagZ allows it to bind structurally diverse inhibitors to suppress beta-lactam antibiotic resistance.
Protein Sci., 26, 2017
5UTR
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CRYSTAL STRUCTURE OF BURKHOLDERIA CENOCEPACIA FAMILY 3 GLYCOSIDE HYDROLASE (NAGZ) BOUND TO (3S,4R,5R,6S)-3-BUTYRYL-4,5,6-TRIHYDROXYAZEPANE
Descriptor:Beta-hexosaminidase, N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-3-yl]butanamide
Authors:Vadlamani, G., Mark, B.L.
Deposit date:2017-02-15
Release date:2017-04-19
Last modified:2018-01-17
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Conformational flexibility of the glycosidase NagZ allows it to bind structurally diverse inhibitors to suppress beta-lactam antibiotic resistance.
Protein Sci., 26, 2017
5M7R
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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:2017-08-30
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structural and functional insight into human O-GlcNAcase.
Nat. Chem. Biol., 13, 2017
5M7S
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STRUCTURE OF HUMAN O-GLCNAC HYDROLASE WITH BOUND TRANSITION STATE ANALOG THIAMETG
Descriptor:Protein O-GlcNAcase, (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
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
5M7T
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STRUCTURE OF HUMAN O-GLCNAC HYDROLASE WITH PUGNAC TYPE INHIBITOR
Descriptor:Protein O-GlcNAcase, (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
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
5M7U
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STRUCTURE OF HUMAN O-GLCNAC HYDROLASE WITH NEW IMINOCYCLITOL TYPE INHIBITOR
Descriptor:Protein O-GlcNAcase, 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
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 (2.3 Å)
Cite:Structural and functional insight into human O-GlcNAcase.
Nat. Chem. Biol., 13, 2017
5FL0
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STRUCTURE OF A HYDROLASE WITH AN INHIBITOR
Descriptor:O-GLCNACASE BT_4395, 1,2-ETHANEDIOL, (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, ...
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:2018-08-29
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
5FL1
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STRUCTURE OF A HYDROLASE WITH AN INHIBITOR
Descriptor:O-GLCNACASE BT_4395, (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, ...
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:2018-08-29
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
5FQE
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THE DETAILS OF GLYCOLIPID GLYCAN HYDROLYSIS BY THE STRUCTURAL ANALYSIS OF A FAMILY 123 GLYCOSIDE HYDROLASE FROM CLOSTRIDIUM PERFRINGENS
Descriptor:BETA-N-ACETYLGALACTOSAMINIDASE, FORMIC ACID, BROMIDE ION, ...
Authors:Noach, I., Pluvinage, B., Laurie, C., Abe, K.T., Alteen, M., Vocadlo, D.J., Boraston, A.B.
Deposit date:2015-12-10
Release date:2016-03-30
Last modified:2018-11-14
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:The Details of Glycolipid Glycan Hydrolysis by the Structural Analysis of a Family 123 Glycoside Hydrolase from Clostridium Perfringens
J.Mol.Biol., 428, 2016
5FQF
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THE DETAILS OF GLYCOLIPID GLYCAN HYDROLYSIS BY THE STRUCTURAL ANALYSIS OF A FAMILY 123 GLYCOSIDE HYDROLASE FROM CLOSTRIDIUM PERFRINGENS
Descriptor:BETA-N-ACETYLGALACTOSAMINIDASE, N-ACETYL-D-GALACTOSAMINE, FORMIC ACID
Authors:Noach, I., Pluvinage, B., Laurie, C., Abe, K.T., Alteen, M., Vocadlo, D.J., Boraston, A.B.
Deposit date:2015-12-10
Release date:2016-03-30
Last modified:2016-08-24
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:The Details of Glycolipid Glycan Hydrolysis by the Structural Analysis of a Family 123 Glycoside Hydrolase from Clostridium Perfringens
J.Mol.Biol., 428, 2016
5FQG
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THE DETAILS OF GLYCOLIPID GLYCAN HYDROLYSIS BY THE STRUCTURAL ANALYSIS OF A FAMILY 123 GLYCOSIDE HYDROLASE FROM CLOSTRIDIUM PERFRINGENS
Descriptor:BETA-N-ACETYLGALACTOSAMINIDASE, N-ACETYL-D-GALACTOSAMINE, BETA-D-GALACTOSE, ...
Authors:Noach, I., Pluvinage, B., Laurie, C., Abe, K.T., Alteen, M., Vocadlo, D.J., Boraston, A.B.
Deposit date:2015-12-10
Release date:2016-03-30
Last modified:2016-08-24
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:The Details of Glycolipid Glycan Hydrolysis by the Structural Analysis of a Family 123 Glycoside Hydrolase from Clostridium Perfringens
J.Mol.Biol., 428, 2016
5FQH
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THE DETAILS OF GLYCOLIPID GLYCAN HYDROLYSIS BY THE STRUCTURAL ANALYSIS OF A FAMILY 123 GLYCOSIDE HYDROLASE FROM CLOSTRIDIUM PERFRINGENS
Descriptor:BETA-N-ACETYLGALACTOSAMINIDASE, N-ACETYL-D-GALACTOSAMINE, BETA-D-GALACTOSE, ...
Authors:Noach, I., Pluvinage, B., Laurie, C., Abe, K.T., Alteen, M., Vocadlo, D.J., Boraston, A.B.
Deposit date:2015-12-10
Release date:2016-03-30
Last modified:2016-08-24
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The Details of Glycolipid Glycan Hydrolysis by the Structural Analysis of a Family 123 Glycoside Hydrolase from Clostridium Perfringens
J.Mol.Biol., 428, 2016
5FR0
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THE DETAILS OF GLYCOLIPID GLYCAN HYDROLYSIS BY THE STRUCTURAL ANALYSIS OF A FAMILY 123 GLYCOSIDE HYDROLASE FROM CLOSTRIDIUM PERFRINGENS
Descriptor:BETA-N-ACETYLGALACTOSAMINIDASE, N-DIFLUOROACETYL-D-GALACTOSAMINE, PHOSPHATE ION
Authors:Noach, I., Pluvinage, B., Laurie, C., Abe, K.T., Alteen, M., Vocadlo, D.J., Boraston, A.B.
Deposit date:2015-12-14
Release date:2016-03-30
Last modified:2016-08-24
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:The Details of Glycolipid Glycan Hydrolysis by the Structural Analysis of a Family 123 Glycoside Hydrolase from Clostridium Perfringens
J.Mol.Biol., 428, 2016
5FKY
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STRUCTURE OF A HYDROLASE BOUND WITH AN INHIBITOR
Descriptor:O-GLCNACASE BT_4395, GLYCEROL, (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
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:2018-08-29
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
5ABE
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STRUCTURE OF GH84 WITH LIGAND
Descriptor:O-GLCNACASE BT_4395, 2-[(2S,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:2016-01-27
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
5ABF
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STRUCTURE OF GH84 WITH LIGAND
Descriptor:O-GLCNACASE BT_4395, 1,2-ETHANEDIOL, 2-[(2S,3R,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide, ...
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:2019-10-23
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
5ABG
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STRUCTURE OF GH84 WITH LIGAND
Descriptor:O-GLCNACASE BT_4395, 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, ...
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:2019-10-23
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
5ABH
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STRUCTURE OF GH84 WITH LIGAND
Descriptor:O-GLCNACASE BT_4395, CHLORIDE ION, 2-[(2R,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)-1-pentyl-pyrrolidin-2-yl]-N-methyl-ethanamide, ...
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:2016-01-27
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
5A55
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THE NATIVE STRUCTURE OF GH101 FROM STREPTOCOCCUS PNEUMONIAE TIGR4
Descriptor:ENDO-ALPHA-N-ACETYLGALACTOSAMINIDASE, CALCIUM ION, MANGANESE (II) ION, ...
Authors:Gregg, K.J., Suits, M.D.L., Deng, L., Vocadlo, D.J., Boraston, A.B.
Deposit date:2015-06-16
Release date:2015-09-02
Last modified:2019-10-09
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structural Analysis of a Family 101 Glycoside Hydrolase in Complex with Carbohydrates Reveals Insights Into its Mechanism.
J.Biol.Chem., 290, 2015