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5MKD
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BU of 5mkd by Molmil
Crystal structure of Bacillus subtilis Ywea
Descriptor: Ywea
Authors:Carrington, J, van Aalten, D.
Deposit date:2016-12-03
Release date:2017-01-25
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:Crystal structure of Bacillus subtilis Ywea
To Be Published
5O51
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BU of 5o51 by Molmil
AfRom2 CNH domain
Descriptor: Rho guanyl nucleotide exchange factor (Rom2), putative
Authors:Wei, W, van Aalten, D.
Deposit date:2017-05-31
Release date:2018-06-13
Last modified:2019-10-16
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Rom2 CNH domain from Aspergillus fumigatus is an atypical seven-bladed WD-40 protein
To Be Published
2YBU
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BU of 2ybu by Molmil
Crystal structure of human acidic chitinase in complex with bisdionin F
Descriptor: 3,7-DIMETHYL-1-[3-(3-METHYL-2,6-DIOXO-9H-PURIN-1-YL)PROPYL]PURINE-2,6-DIONE, ACIDIC MAMMALIAN CHITINASE, GLYCEROL
Authors:Sutherland, T.E, Andersen, O.A, Betou, M, Eggleston, I.M, Maizels, R.M, van Aalten, D, Allen, J.E.
Deposit date:2011-03-10
Release date:2011-06-08
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Analyzing airway inflammation with chemical biology: dissection of acidic mammalian chitinase function with a selective drug-like inhibitor.
Chem. Biol., 18, 2011
2YBT
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BU of 2ybt by Molmil
Crystal structure of human acidic chitinase in complex with bisdionin C
Descriptor: 1,1'-PROPANE-1,3-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE), ACIDIC MAMMALIAN CHITINASE, GLYCEROL
Authors:Sutherland, T.E, Andersen, O.A, Betou, M, Eggleston, I.M, Maizels, R.M, van Aalten, D, Allen, J.E.
Deposit date:2011-03-10
Release date:2011-06-08
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Analyzing airway inflammation with chemical biology: dissection of acidic mammalian chitinase function with a selective drug-like inhibitor.
Chem. Biol., 18, 2011
6RHE
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BU of 6rhe by Molmil
CpOGA D298N in complex with hOGA-derived S-GlcNAc peptide
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACE-ALA-HIS-CYS-GLY-NH2, CADMIUM ION, ...
Authors:Van Aalten, D, Bartual, S.G, Gorelik, A.
Deposit date:2019-04-19
Release date:2019-12-25
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Genetic recoding to dissect the roles of site-specific protein O-GlcNAcylation.
Nat.Struct.Mol.Biol., 26, 2019
2J4O
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BU of 2j4o by Molmil
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
7U34
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BU of 7u34 by Molmil
The structure of phosphoglucose isomerase from Aspergillus fumigatus
Descriptor: CHLORIDE ION, CITRATE ANION, GLYCEROL, ...
Authors:Yan, K, Kowalski, B, Fang, W, van Aalten, D.
Deposit date:2022-02-25
Release date:2022-08-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.56 Å)
Cite:Phosphoglucose Isomerase Is Important for Aspergillus fumigatus Cell Wall Biogenesis.
Mbio, 13, 2022
4UWI
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BU of 4uwi by Molmil
Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a pyrazole sulphonamide ligand
Descriptor: 2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA
Authors:Robinson, D.A, Brand, S, Norcross, N.R, Thompson, S, Harrison, J.R, Smith, V.C, Torrie, L.S, McElroy, S.P, Hallyburton, I, Norval, S, Stojanovski, L, Simeons, F.R.C, Frearson, J.A, Brenk, R, Fairlamb, A.H, Ferguson, M.A.J, Wyatt, P.G, Gilbert, I.H, Read, K.D.
Deposit date:2014-08-12
Release date:2014-12-03
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis.
J. Med. Chem., 57, 2014
4UWJ
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BU of 4uwj by Molmil
Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a capped pyrazole sulphonamide ligand
Descriptor: 2,6-dichloro-N-(difluoromethyl)-4-[3-(piperidin-4-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA
Authors:Robinson, D.A, Brand, S, Norcross, N.R, Thompson, S, Harrison, J.R, Smith, V.C, Torrie, L.S, McElroy, S.P, Hallyburton, I, Norval, S, Stojanovski, L, Simeons, F.R.C, Frearson, J.A, Brenk, R, Fairlamb, A.H, Ferguson, M.A.J, Wyatt, P.G, Gilbert, I.H, Read, K.D.
Deposit date:2014-08-12
Release date:2014-12-03
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis.
J. Med. Chem., 57, 2014
5LWV
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BU of 5lwv by Molmil
Human OGT in complex with UDP and fused substrate peptide (HCF1)
Descriptor: GLYCEROL, Host cell factor 1,UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit, PHOSPHATE ION, ...
Authors:Raimi, O, Rafie, K, Kapuria, V, Herr, W, van Aalten, D.
Deposit date:2016-09-19
Release date:2017-07-12
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Recognition of a glycosylation substrate by the O-GlcNAc transferase TPR repeats.
Open Biol, 7, 2017
5NPS
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BU of 5nps by Molmil
The human O-GlcNAc transferase in complex with a bisubstrate inhibitor
Descriptor: 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE, UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit, [[(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] propyl hydrogen phosphate
Authors:Rafie, K, van Aalten, D.
Deposit date:2017-04-18
Release date:2018-05-16
Last modified:2023-03-15
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Thio-Linked UDP-Peptide Conjugates as O-GlcNAc Transferase Inhibitors.
Bioconjug. Chem., 29, 2018
6G9V
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BU of 6g9v by Molmil
Crystal structure of Aspergillus fumigatus UDP-N-acetylglucosamine pyrophosphorylase(AfUAP1) in complex with UDPGlcNAc, pyrophosphate and Mg2+
Descriptor: MAGNESIUM ION, PYROPHOSPHATE, UDP-N-acetylglucosamine pyrophosphorylase, ...
Authors:Raimi, O.G, Hurtado-Guerrero, R, Borodin, V, Urbaniak, M, Ferguson, M, van Aalten, D.
Deposit date:2018-04-11
Release date:2019-04-24
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:A mechanism-inspired UDP-N-acetylglucosamine pyrophosphorylase inhibitor
RSC Chem. Biol., 2020
6G9W
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BU of 6g9w by Molmil
Crystal Structure of Aspergillus fumigatus UDP-N-acetylglucosamine pyrophosphorylase in complex with UTP
Descriptor: UDP-N-acetylglucosamine pyrophosphorylase, URIDINE 5'-TRIPHOSPHATE
Authors:Raimi, O.G, Hurtado-Guerrero, R, Borodin, V, Urbaniak, M, Ferguson, M, van Aalten, D.
Deposit date:2018-04-11
Release date:2019-04-24
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:A mechanism-inspired UDP-N-acetylglucosamine pyrophosphorylase inhibitor
RSC Chem. Biol., 2020
5OA6
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BU of 5oa6 by Molmil
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
5O9O
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BU of 5o9o by Molmil
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
5O9Y
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BU of 5o9y by Molmil
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
5O9Q
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BU of 5o9q by Molmil
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
5O6C
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BU of 5o6c by Molmil
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
5O9P
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BU of 5o9p by Molmil
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
5OA2
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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
5O9R
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BU of 5o9r by Molmil
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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