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5ABG
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BU of 5abg by Molmil
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: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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BU of 5abh by Molmil
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: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
5ABF
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BU of 5abf by Molmil
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: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
5ABE
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BU of 5abe by Molmil
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: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
5M7R
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BU of 5m7r by Molmil
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
5M7T
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BU of 5m7t by Molmil
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
5M7S
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BU of 5m7s by Molmil
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
5M7U
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BU of 5m7u by Molmil
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
7NR4
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BU of 7nr4 by Molmil
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
6GWG
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BU of 6gwg by Molmil
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
6GVD
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BU of 6gvd by Molmil
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
6GWF
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BU of 6gwf by Molmil
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
6GTA
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BU of 6gta by Molmil
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
6GX8
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BU of 6gx8 by Molmil
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
5M12
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BU of 5m12 by Molmil
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
5M0X
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BU of 5m0x by Molmil
Structure of apo structure of GH36 alpha-galactosidase from Thermotoga maritima
Descriptor: Alpha-galactosidase, MAGNESIUM ION, SULFATE ION
Authors:Pengelly, R, Gloster, T.
Deposit date:2016-10-06
Release date:2016-11-09
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural Snapshots for Mechanism-Based Inactivation of a Glycoside Hydrolase by Cyclopropyl Carbasugars.
Angew.Chem.Int.Ed.Engl., 55, 2016
5M16
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BU of 5m16 by Molmil
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
5M1I
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BU of 5m1i by Molmil
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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