1O7L
 
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2IUZ
 | | Crystal structure of Aspergillus fumigatus chitinase B1 in complex with C2-dicaffeine | | Descriptor: | 1,1'-ETHANE-1,2-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE), CHITINASE, SULFATE ION | | Authors: | Schuttelkopf, A.W, Andersen, O.A, Rao, F.V, Allwood, M, Lloyd, C.M, Eggleston, I.M, Van Aalten, D.M.F. | | Deposit date: | 2006-06-08 | | Release date: | 2006-06-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Screening-Based Discovery and Structural Dissection of a Novel Family 18 Chitinase Inhibitor
J.Biol.Chem., 281, 2006
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2XSA
 | | OgOGA apostructure | | Descriptor: | CHLORIDE ION, HYALURONOGLUCOSAMINIDASE | | Authors: | Schuttelkopf, A.W, van Aalten, D.M.F. | | Deposit date: | 2010-09-27 | | Release date: | 2011-03-23 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Human Oga Binds Substrates in a Conserved Peptide Recognition Groove.
Biochem.J., 432, 2010
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2XSB
 | | OgOGA PUGNAc complex | | Descriptor: | 2-(acetylamido)-2-deoxy-D-glucono-1,5-lactone, CHLORIDE ION, HYALURONOGLUCOSAMINIDASE | | Authors: | Schuttelkopf, A.W, van Aalten, D.M.F. | | Deposit date: | 2010-09-27 | | Release date: | 2011-03-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Human Oga Binds Substrates in a Conserved Peptide Recognition Groove.
Biochem.J., 432, 2010
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2XUC
 | | Natural product-guided discovery of a fungal chitinase inhibitor | | Descriptor: | 1-methyl-3-(N-methylcarbamimidoyl)urea, CHITINASE, CHLORIDE ION, ... | | Authors: | Rush, C.L, Schuttelkopf, A.W, Hurtado-Guerrero, R, Blair, D.E, Ibrahim, A.F.M, Desvergnes, S, Eggleston, I.M, van Aalten, D.M.F. | | Deposit date: | 2010-10-18 | | Release date: | 2010-10-27 | | Last modified: | 2019-01-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Natural Product-Guided Discovery of a Fungal Chitinase Inhibitor.
Chem.Biol., 17, 2010
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2XVN
 | | A. fumigatus chitinase A1 phenyl-methylguanylurea complex | | Descriptor: | 1-METHYL-3-(N-PHENYLCARBAMIMIDOYL)UREA, ASPERGILLUS FUMIGATUS CHITINASE A1, CHLORIDE ION | | Authors: | Rush, C.L, Schuttelkopf, A.W, Hurtado-Guerrero, R, Blair, D.E, Ibrahim, A.F.M, Desvergnes, S, Eggleston, I.M, van Aalten, D.M.F. | | Deposit date: | 2010-10-26 | | Release date: | 2010-11-03 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Natural Product-Guided Discovery of a Fungal Chitinase Inhibitor.
Chem.Biol., 17, 2010
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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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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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1NP6
 | | Crystal structure of Escherichia coli MobB | | Descriptor: | Molybdopterin-guanine dinucleotide biosynthesis protein B, SULFATE ION | | Authors: | McLuskey, K, Harrison, J.A, Schuttelkopf, A.W, Boxer, D.H, Hunter, W.N. | | Deposit date: | 2003-01-17 | | Release date: | 2003-04-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Insight into the role of Escherichia coli MobB in Molybdenum cofactor biosynthesis based on the high resolution crystal structure
J.Biol.Chem., 278, 2003
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4BFL
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2IW0
 | | Structure of the chitin deacetylase from the fungal pathogen Colletotrichum lindemuthianum | | Descriptor: | ACETATE ION, CHITIN DEACETYLASE, CHLORIDE ION, ... | | Authors: | Blair, D.E, Hekmat, O, Schuttelkopf, A.W, Shrestha, B, Tokuyasu, K, Withers, S.G, van Aalten, D.M.F. | | Deposit date: | 2006-06-23 | | Release date: | 2006-07-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Structure and Mechanism of Chitin Deacetylase from the Fungal Pathogen Colletotrichum Lindemuthianum.
Biochemistry, 45, 2006
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1UU8
 | | Structure of human PDK1 kinase domain in complex with BIM-1 | | Descriptor: | 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE-1, 3-{1-[3-(DIMETHYLAMINO)PROPYL]-1H-INDOL-3-YL}-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE, GLYCEROL, ... | | Authors: | Komander, D, Kular, G.S, Schuttelkopf, A.W, Deak, M, Prakash, K.R, Bain, J, Elliot, M, Garrido-Franco, M, Kozikowski, A.P, Alessi, D.R, Van Aalten, D.M.F. | | Deposit date: | 2003-12-16 | | Release date: | 2004-03-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Interactions of Ly333531 and Other Bisindolyl Maleimide Inhibitors with Pdk1
Structure, 12, 2004
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1UU9
 | | Structure of human PDK1 kinase domain in complex with BIM-3 | | Descriptor: | 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE-1, 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE, GLYCEROL, ... | | Authors: | Komander, D, Kular, G.S, Schuttelkopf, A.W, Deak, M, Prakash, K.R, Bain, J, Elliot, M, Garrido-Franco, M, Kozikowski, A.P, Alessi, D.R, Van Aalten, D.M.F. | | Deposit date: | 2003-12-16 | | Release date: | 2004-03-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Interactions of Ly333531 and Other Bisindolyl Maleimide Inhibitors with Pdk1
Structure, 12, 2004
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1UU7
 | | Structure of human PDK1 kinase domain in complex with BIM-2 | | Descriptor: | 3-(1H-INDOL-3-YL)-4-(1-{2-[(2S)-1-METHYLPYRROLIDINYL]ETHYL}-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE, 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE-1, GLYCEROL, ... | | Authors: | Komander, D, Kular, G.S, Schuttelkopf, A.W, Deak, M, Prakash, K.R, Bain, J, Elliot, M, Garrido-Franco, M, Kozikowski, A.P, Alessi, D.R, Van Aalten, D.M.F. | | Deposit date: | 2003-12-16 | | Release date: | 2004-03-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Interactions of Ly333531 and Other Bisindolyl Maleimide Inhibitors with Pdk1
Structure, 12, 2004
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1UVR
 | | Structure of human PDK1 kinase domain in complex with BIM-8 | | Descriptor: | 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE-1, 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1-METHYL-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE, GLYCEROL, ... | | Authors: | Komander, D, Garrido-Franco, M, Kular, G.S, Schuttelkopf, A.W, Deak, M, Prakash, K.R, Bain, J, Elliot, M, Kozikowski, A.P, Alessi, D.R, Van Aalten, D.M.F. | | Deposit date: | 2004-01-22 | | Release date: | 2004-03-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Interactions of Ly333531 and Other Bisindolyl Maleimide Inhibitors with Pdk1
Structure, 12, 2004
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1UU3
 | | Structure of human PDK1 kinase domain in complex with LY333531 | | Descriptor: | (9R)-9-[(DIMETHYLAMINO)METHYL]-6,7,10,11-TETRAHYDRO-9H,18H-5,21:12,17-DIMETHENODIBENZO[E,K]PYRROLO[3,4-H][1,4,13]OXADIA ZACYCLOHEXADECINE-18,20-DIONE, 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE-1, GLYCEROL, ... | | Authors: | Komander, D, Kular, G.S, Schuttelkopf, A.W, Deak, M, Prakash, K.R, Bain, J, Elliot, M, Garrido-Franco, M, Kozikowski, A.P, Alessi, D.R, Van Aalten, D.M.F. | | Deposit date: | 2003-12-15 | | Release date: | 2004-03-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Interactions of Ly333531 and Other Bisindolyl Maleimide Inhibitors with Pdk1
Structure, 12, 2004
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2XTK
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2CH9
 | | Crystal structure of dimeric human cystatin F | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | | Authors: | Schuettelkopf, A.W, van Aalten, D.M.F. | | Deposit date: | 2006-03-13 | | Release date: | 2006-04-04 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Basis of Reduction-Dependent Activation of Human Cystatin F.
J.Biol.Chem., 281, 2006
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2XZ3
 | | BLV TM hairpin | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MALTOSE ABC TRANSPORTER PERIPLASMIC PROTEIN, ... | | Authors: | Schuettelkopf, A.W, Lamb, D, Brighty, D.W, van Aalten, D.M.F. | | Deposit date: | 2010-11-22 | | Release date: | 2011-03-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Charge-Surrounded Pockets and Electrostatic Interactions with Small Ions Modulate the Activity of Retroviral Fusion Proteins.
Plos Pathog., 7, 2011
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6I0Z
 | | CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 1 | | Descriptor: | Fascin, ~{N}-(2,4-dichlorophenyl)-~{N}-methyl-ethanamide | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2018-10-27 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.
Bioorg.Med.Chem.Lett., 29, 2019
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6I16
 | | CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 15 | | Descriptor: | 6-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-5-oxidanylidene-1,6-naphthyridine-8-carboxamide, ACETATE ION, Fascin | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2018-10-27 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.
Bioorg.Med.Chem.Lett., 29, 2019
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6I13
 | | CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 7 | | Descriptor: | 1,2-ETHANEDIOL, 2-[(3-chlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-isoquinoline-4-carboxamide, ACETATE ION, ... | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2018-10-27 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.
Bioorg.Med.Chem.Lett., 29, 2019
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6I17
 | | CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH COMPOUND 24 | | Descriptor: | 1,2-ETHANEDIOL, 2-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-6-piperidin-4-yl-2,7-naphthyridine-4-carboxamide, ACETATE ION, ... | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2018-10-27 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.
Bioorg.Med.Chem.Lett., 29, 2019
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6I18
 | | CRYSTAL STRUCTURE OF FASCIN IN COMPLEX WITH BDP-13176 | | Descriptor: | 1,2-ETHANEDIOL, 5-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-1-piperidin-4-yl-~{N}-pyridin-4-yl-pyrazolo[4,3-c]pyridine-7-carboxamide, ACETATE ION, ... | | Authors: | Schuettelkopf, A.W. | | Deposit date: | 2018-10-27 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Structure-based design, synthesis and biological evaluation of a novel series of isoquinolone and pyrazolo[4,3-c]pyridine inhibitors of fascin 1 as potential anti-metastatic agents.
Bioorg.Med.Chem.Lett., 29, 2019
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4XIF
 | | Human OGT in complex with UDP-5S-GlcNAc and substrate peptide (keratin-7) | | Descriptor: | (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate, Keratin, type II cytoskeletal 7, ... | | Authors: | Schimpl, M, van Aalten, D.M.F. | | Deposit date: | 2015-01-06 | | Release date: | 2015-08-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | The active site of O-GlcNAc transferase imposes constraints on substrate sequence.
Nat.Struct.Mol.Biol., 22, 2015
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