5LVV
 
 | | Human OGT in complex with UDP and fused substrate peptide (Tab1) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit,UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit, URIDINE-5'-DIPHOSPHATE | | Authors: | Raimi, O. | | Deposit date: | 2016-09-14 | | Release date: | 2017-07-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Recognition of a glycosylation substrate by the O-GlcNAc transferase TPR repeats.
Open Biol, 7, 2017
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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: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Inhibitors against Fungal Cell Wall Remodeling Enzymes.
ChemMedChem, 13, 2018
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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: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Inhibitors against Fungal Cell Wall Remodeling Enzymes.
ChemMedChem, 13, 2018
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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
 | | 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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5O9O
 | | 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
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5O9Y
 | | 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
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5O9Q
 | | 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
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5OA6
 | | 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
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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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2A3A
 | | 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
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2A3C
 | | 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
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2A3E
 | | 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
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2A3B
 | | 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
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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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4BMA
 | | 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
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2DF3
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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: | 2024-10-16 | | 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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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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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
 | | 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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2PE0
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) 5-Hydroxy-3-[1-(1H-pyrrol-2-yl)-eth-(Z)-ylidene]-1,3-dihydro-indol-2-one COMPLEX | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, 5-HYDROXY-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-2-ONE, GLYCEROL, ... | | Authors: | Whitlow, M, Adler, M. | | Deposit date: | 2007-04-01 | | Release date: | 2007-06-12 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 1: Design, synthesis and biological activity.
Bioorg.Med.Chem.Lett., 17, 2007
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2PE2
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2PE1
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) {2-Oxo-3-[1-(1H-pyrrol-2-yl)-eth-(Z)-ylidene]-2,3-dihydro-1H-indol-5-yl}-urea {BX-517} COMPLEX | | Descriptor: | 1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL}UREA, 3-phosphoinositide-dependent protein kinase 1, GLYCEROL, ... | | Authors: | Whitlow, M, Adler, M. | | Deposit date: | 2007-04-01 | | Release date: | 2007-06-12 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 1: Design, synthesis and biological activity.
Bioorg.Med.Chem.Lett., 17, 2007
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5O9X
 | | 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
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