5O6C
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![BU of 5o6c by Molmil](/molmil-images/mine/5o6c) | 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
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5O9P
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![BU of 5o9p by Molmil](/molmil-images/mine/5o9p) | 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
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5OA2
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![BU of 5oa2 by Molmil](/molmil-images/mine/5oa2) | 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
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5O9R
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![BU of 5o9r by Molmil](/molmil-images/mine/5o9r) | 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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6TDG
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![BU of 6tdg by Molmil](/molmil-images/mine/6tdg) | Crystal structure of Aspergillus fumigatus Glucosamine-6-phosphate N-acetyltransferase 1 in complex with compound 2 | Descriptor: | 2-chloranyl-3-(4~{H}-1,2,4-triazol-3-yl)aniline, ACETYL COENZYME *A, Glucosamine 6-phosphate N-acetyltransferase | Authors: | Raimi, O.G, Stanley, M, Lockhart, D. | Deposit date: | 2019-11-08 | Release date: | 2020-04-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Targeting a critical step in fungal hexosamine biosynthesis. J.Biol.Chem., 295, 2020
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6TDH
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![BU of 6tdh by Molmil](/molmil-images/mine/6tdh) | Crystal structure of Aspergillus fumigatus Glucosamine-6-phosphate N-acetyltransferase 1 in complex with compound 1 | Descriptor: | 3-(2-chlorophenyl)-4~{H}-1,2,4-triazole, ACETYL COENZYME *A, Glucosamine 6-phosphate N-acetyltransferase | Authors: | Raimi, O.G, Stanley, M, Lockhart, D. | Deposit date: | 2019-11-08 | Release date: | 2020-04-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Targeting a critical step in fungal hexosamine biosynthesis. J.Biol.Chem., 295, 2020
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6TDF
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![BU of 6tdf by Molmil](/molmil-images/mine/6tdf) | Crystal structure of Aspergillus fumigatus Glucosamine-6-phosphate N-acetyltransferase 1 in complex with compound 3 | Descriptor: | 2-[[3,5-bis(chloranyl)-4-(4~{H}-1,2,4-triazol-3-yl)phenyl]-(2-hydroxyethyl)amino]ethanol, 6-O-phosphono-alpha-D-glucopyranose, ACETYL COENZYME *A, ... | Authors: | Raimi, O.G, Stanley, M, Lockhart, D. | Deposit date: | 2019-11-08 | Release date: | 2020-04-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Targeting a critical step in fungal hexosamine biosynthesis. J.Biol.Chem., 295, 2020
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2J62
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![BU of 2j62 by Molmil](/molmil-images/mine/2j62) | 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
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6TN3
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![BU of 6tn3 by Molmil](/molmil-images/mine/6tn3) | |
1K39
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![BU of 1k39 by Molmil](/molmil-images/mine/1k39) | The structure of yeast delta3-delta2-enoyl-COA isomerase complexed with octanoyl-COA | Descriptor: | OCTANOYL-COENZYME A, PHOSPHATE ION, d3,d2-enoyl CoA isomerase ECI1 | Authors: | Mursula, A.M, Geerlof, A, Hiltunen, J.K, Wierenga, R.K. | Deposit date: | 2001-10-02 | Release date: | 2003-08-05 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (3.29 Å) | Cite: |
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1O7V
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![BU of 1o7v by Molmil](/molmil-images/mine/1o7v) | High resolution structure of Siglec-7 | Descriptor: | SIALIC ACID BINDING IG-LIKE LECTIN 7, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Alphey, M.S, Attrill, H, Crocker, P.R, Van Aalten, D.M.F. | Deposit date: | 2002-11-14 | Release date: | 2003-03-30 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | High resolution crystal structures of Siglec-7. Insights into ligand specificity in the Siglec family. J.Biol.Chem., 278, 2003
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4BQH
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![BU of 4bqh by Molmil](/molmil-images/mine/4bqh) | Crystal structure of the uridine diphosphate N-acetylglucosamine pyrophosphorylase from Trypanosoma brucei in complex with inhibitor | Descriptor: | (3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxidanylidene-ethyl]-4-bromanyl-5-methyl-3-oxidanyl-1H-indol-2-one, SULFATE ION, UDP-N-ACETYLGLUCOSAMINE PYROPHOSPHORYLASE | Authors: | Fang, W, Raimi, O.G, vanAalten, D.M.F. | Deposit date: | 2013-05-30 | Release date: | 2013-07-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | A Novel Allosteric Inhibitor of the Uridine Diphosphate N-Acetylglucosamine Pyrophosphorylase from Trypanosoma Brucei. Acs Chem.Biol., 8, 2013
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2CBI
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![BU of 2cbi by Molmil](/molmil-images/mine/2cbi) | 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
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2C1I
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![BU of 2c1i by Molmil](/molmil-images/mine/2c1i) | 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
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2BIY
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![BU of 2biy by Molmil](/molmil-images/mine/2biy) | 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
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2CBJ
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![BU of 2cbj by Molmil](/molmil-images/mine/2cbj) | 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
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2C1G
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![BU of 2c1g by Molmil](/molmil-images/mine/2c1g) | 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
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1UNP
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![BU of 1unp by Molmil](/molmil-images/mine/1unp) | 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
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4CDR
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![BU of 4cdr by Molmil](/molmil-images/mine/4cdr) | 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
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5OAT
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![BU of 5oat by Molmil](/molmil-images/mine/5oat) | 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
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1HNU
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![BU of 1hnu by Molmil](/molmil-images/mine/1hnu) | 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
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1HNO
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![BU of 1hno by Molmil](/molmil-images/mine/1hno) | 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
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2DF3
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![BU of 2df3 by Molmil](/molmil-images/mine/2df3) | |
1W17
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![BU of 1w17 by Molmil](/molmil-images/mine/1w17) | |
1W1A
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![BU of 1w1a by Molmil](/molmil-images/mine/1w1a) | Structure of Bacillus subtilis PdaA in complex with NAG, a family 4 Carbohydrate esterase. | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose, CADMIUM ION, GLYCEROL, ... | Authors: | Blair, D.E, van Aalten, D.M.F. | Deposit date: | 2004-06-18 | Release date: | 2005-01-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structures of Bacillus subtilis PdaA, a family 4 carbohydrate esterase, and a complex with N-acetyl-glucosamine. FEBS Lett., 570, 2004
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