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5O9Q
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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
5O9R
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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
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
5O6C
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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:2024-05-08
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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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
5NPS
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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
2A3E
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BU of 2a3e by Molmil
Crystal structure of Aspergillus fumigatus chitinase B1 in complex with allosamidin
Descriptor: 2-acetamido-2-deoxy-beta-D-allopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-allopyranose, ALLOSAMIZOLINE, SULFATE ION, ...
Authors:Rao, F.V, Andersen, O.A, Vora, K.A, DeMartino, J.A, van Aalten, D.M.F.
Deposit date:2005-06-24
Release date:2005-09-27
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Methylxanthine drugs are chitinase inhibitors: investigation of inhibition and binding modes.
Chem.Biol., 12, 2005
2A3B
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Crystal structure of Aspergillus fumigatus chitinase B1 in complex with caffeine
Descriptor: CAFFEINE, SULFATE ION, chitinase
Authors:Rao, F.V, Andersen, O.A, Vora, K.A, DeMartino, J.A, van Aalten, D.M.F.
Deposit date:2005-06-24
Release date:2005-09-27
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Methylxanthine drugs are chitinase inhibitors: investigation of inhibition and binding modes.
Chem.Biol., 12, 2005
2C1G
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BU of 2c1g by Molmil
Structure of Streptococcus pneumoniae peptidoglycan deacetylase (SpPgdA)
Descriptor: ACETATE ION, DI(HYDROXYETHYL)ETHER, PEPTIDOGLYCAN GLCNAC DEACETYLASE, ...
Authors:Blair, D.E, Schuttelkopf, A.W, MacRae, J.I, van Aalten, D.M.F.
Deposit date:2005-09-14
Release date:2005-09-15
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structure and metal-dependent mechanism of peptidoglycan deacetylase, a streptococcal virulence factor.
Proc. Natl. Acad. Sci. U.S.A., 102, 2005
2A3A
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Crystal structure of Aspergillus fumigatus chitinase B1 in complex with theophylline
Descriptor: SULFATE ION, THEOPHYLLINE, chitinase
Authors:Rao, F.V, Andersen, O.A, Vora, K.A, DeMartino, J.A, van Aalten, D.M.F.
Deposit date:2005-06-24
Release date:2005-09-27
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Methylxanthine drugs are chitinase inhibitors: investigation of inhibition and binding modes.
Chem.Biol., 12, 2005
2BIY
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BU of 2biy by Molmil
Structure of PDK1-S241A mutant kinase domain
Descriptor: 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE-1, ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, ...
Authors:Komander, D, Kular, G.S, Deak, M, Alessi, D.R, van Aalten, D.M.F.
Deposit date:2005-01-26
Release date:2005-02-23
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Role of T-loop phosphorylation in PDK1 activation, stability, and substrate binding.
J. Biol. Chem., 280, 2005
2C1I
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BU of 2c1i by Molmil
Structure of Streptococcus pneumoniae peptidoglycan deacetylase (SpPgdA) D 275 N Mutant.
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, PEPTIDOGLYCAN GLCNAC DEACETYLASE, SULFATE ION, ...
Authors:Blair, D.E, Schuttelkopf, A.W, MacRae, J.I, van Aalten, D.M.F.
Deposit date:2005-09-15
Release date:2005-09-20
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Structure and metal-dependent mechanism of peptidoglycan deacetylase, a streptococcal virulence factor.
Proc. Natl. Acad. Sci. U.S.A., 102, 2005
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
2A3C
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BU of 2a3c by Molmil
Crystal structure of Aspergillus fumigatus chitinase B1 in complex with pentoxifylline
Descriptor: 3,7-DIMETHYL-1-(5-OXOHEXYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE, SULFATE ION, chitinase
Authors:Rao, F.V, Andersen, O.A, Vora, K.A, DeMartino, J.A, van Aalten, D.M.F.
Deposit date:2005-06-24
Release date:2005-09-27
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Methylxanthine drugs are chitinase inhibitors: investigation of inhibition and binding modes.
Chem.Biol., 12, 2005
5OAT
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BU of 5oat by Molmil
PINK1 structure
Descriptor: MAGNESIUM ION, Serine/threonine-protein kinase PINK1, mitochondrial-like Protein
Authors:Kumar, A, Tamjar, J, Woodroof, H.I, Raimi, O.G, Waddell, A.Y, Peggie, M, Muqit, M.M.K, van Aalten, D.M.F.
Deposit date:2017-06-23
Release date:2017-10-11
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.78 Å)
Cite:Structure of PINK1 and mechanisms of Parkinson's disease associated mutations.
Elife, 6, 2017
4CDR
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BU of 4cdr by Molmil
Human O-GlcNAc transferase in complex with a bisubstrate inhibitor, Goblin1
Descriptor: GOBLIN1, SULFATE ION, UDP-N-ACETYLGLUCOSAMINE--PEPTIDE N-ACETYLGLUCOSAMINYLTRANSFERASE 110 KDA SUBUNIT, ...
Authors:Schimpl, M, Gundogdu, M, van Aalten, D.M.F.
Deposit date:2013-11-05
Release date:2013-12-04
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Bisubstrate Udp-Peptide Conjugates as Human O-Glcnac Transferase Inhibitors.
Biochem.J., 457, 2014
1HNO
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BU of 1hno by Molmil
CRYSTAL STRUCTURE OF PEROXISOMAL DELTA3-DELTA2-ENOYL-COA ISOMERASE FROM SACCHAROMYCES CEREVISIAE
Descriptor: 1,2-ETHANEDIOL, D3,D2-ENOYL COA ISOMERASE ECI1
Authors:Mursula, A.M, van Aalten, D.M.F, Hiltunen, J.K, Wierenga, R.K.
Deposit date:2000-12-08
Release date:2001-06-20
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The crystal structure of delta(3)-delta(2)-enoyl-CoA isomerase.
J.Mol.Biol., 309, 2001
1HNU
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BU of 1hnu by Molmil
CRYSTAL STRUCTURE OF PEROXISOMAL DELTA3-DELTA2-ENOYL-COA ISOMERASE FROM SACCHAROMYCES CEREVISIAE
Descriptor: 1,2-ETHANEDIOL, D3,D2-ENOYL COA ISOMERASE ECI1, PERRHENATE
Authors:Mursula, A.M, van Aalten, D.M.F, Hiltunen, J.K, Wierenga, R.K.
Deposit date:2000-12-08
Release date:2001-06-20
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:The crystal structure of delta(3)-delta(2)-enoyl-CoA isomerase.
J.Mol.Biol., 309, 2001
1UNP
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Crystal structure of the pleckstrin homology domain of PKB alpha
Descriptor: RAC-ALPHA SERINE/THREONINE KINASE
Authors:Milburn, C.C, Deak, M, Kelly, S.M, Price, N.C, Alessi, D.R, van Aalten, D.M.F.
Deposit date:2003-09-12
Release date:2004-09-16
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Binding of phosphatidylinositol 3,4,5-trisphosphate to the pleckstrin homology domain of protein kinase B induces a conformational change.
Biochem. J., 375, 2003
5O9X
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Crystal structure of Aspergillus fumigatus N-acetylphosphoglucosamine mutate S69A in complex with glucose1,6bisphosphate
Descriptor: 1,6-di-O-phosphono-alpha-D-glucopyranose, CHLORIDE ION, GLYCEROL, ...
Authors:Raimi, O.G, Hurtado-Guerrero, R.
Deposit date:2017-06-20
Release date:2018-07-11
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Evidence for substrate-assisted catalysis inN-acetylphosphoglucosamine mutase.
Biochem. J., 475, 2018
5OAW
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Crystal structure of Aspergillus fumigatus N-acetylphosphoglucosamine mutase in complex with GlcNAc-6P and magnesium
Descriptor: 2-acetamido-2-deoxy-6-O-phosphono-alpha-D-glucopyranose, GLYCEROL, MAGNESIUM ION, ...
Authors:Raimi, O.G, Hurtado-Guerrero, R.
Deposit date:2017-06-24
Release date:2018-07-11
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Evidence for substrate-assisted catalysis inN-acetylphosphoglucosamine mutase.
Biochem. J., 475, 2018
4BMA
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BU of 4bma by Molmil
structural of Aspergillus fumigatus UDP-N-acetylglucosamine pyrophosphorylase
Descriptor: GLYCEROL, UDP-N-ACETYLGLUCOSAMINE PYROPHOSPHORYLASE
Authors:Fang, W, Raimi, O.G, HurtadoGuerrero, R, vanAalten, D.M.F.
Deposit date:2013-05-07
Release date:2013-05-15
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Genetic and Structural Validation of Aspergillus Fumigatus Udp-N-Acetylglucosamine Pyrophosphorylase as an Antifungal Target.
Mol.Microbiol., 89, 2013
1HBK
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BU of 1hbk by Molmil
Acyl-CoA binding protein from Plasmodium falciparum
Descriptor: ACYL-COA BINDING PROTEIN, COENZYME A, MYRISTIC ACID, ...
Authors:van Aalten, D.M.F.
Deposit date:2001-04-16
Release date:2001-05-15
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2 Å)
Cite:Binding site differences revealed by crystal structures of Plasmodium falciparum and bovine acyl-CoA binding protein.
J. Mol. Biol., 309, 2001
1IKT
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BU of 1ikt by Molmil
LIGANDED STEROL CARRIER PROTEIN TYPE 2 (SCP-2) LIKE DOMAIN OF HUMAN MULTIFUNCTIONAL ENZYME TYPE 2 (MFE-2)
Descriptor: ESTRADIOL 17 BETA-DEHYDROGENASE 4, OXTOXYNOL-10, SULFATE ION
Authors:Haapalainen, A.M, van Aalten, D.M.F, Glumoff, T.
Deposit date:2001-05-07
Release date:2001-11-14
Last modified:2023-08-16
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Crystal structure of the liganded SCP-2-like domain of human peroxisomal multifunctional enzyme type 2 at 1.75 A resolution.
J.Mol.Biol., 313, 2001
1W17
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Structure of Bacillus subtilis PdaA, a family 4 Carbohydrate esterase.
Descriptor: PROBABLE POLYSACCHARIDE DEACETYLASE PDAA
Authors:Blair, D.E, van Aalten, D.M.F.
Deposit date:2004-06-17
Release date:2005-01-10
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structures of Bacillus subtilis PdaA, a family 4 carbohydrate esterase, and a complex with N-acetyl-glucosamine.
FEBS Lett., 570, 2004

221716

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