7BFS
 
 | | deoxyxylose nucleic acid hairpin | | Descriptor: | DNA (5'-D(*AP*GP*CP*AP*AP*TP*CP*CP*(XC)P*(XC)P*(XC)P*(XC)P*GP*GP*AP*TP*TP*GP*CP*T)-3') | | Authors: | Mattelaer, C.-A, Mohitosh, M, Smets, L, Maiti, M, Schepers, G, Mattelaer, H.-P, Rosemeyer, H, Herdewijn, P, Lescrinier, E. | | Deposit date: | 2021-01-04 | | Release date: | 2021-01-27 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Stable Hairpin Structures Formed by Xylose-Based Nucleic Acids.
Chembiochem, 22, 2021
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5C7D
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 17 | | Descriptor: | (2R)-4-[2-(6-chloro-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | | Deposit date: | 2015-06-24 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
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5C84
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 20 | | Descriptor: | (2R,5R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | | Deposit date: | 2015-06-25 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
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5C3K
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 4 | | Descriptor: | (2S)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-aminium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | | Deposit date: | 2015-06-17 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
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5C7B
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 5 | | Descriptor: | (2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | | Deposit date: | 2015-06-24 | | Release date: | 2015-08-12 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
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5C0K
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 3 | | Descriptor: | (2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium, 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase XIAP, ... | | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | | Deposit date: | 2015-06-12 | | Release date: | 2015-08-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
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5C0L
 | | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 2 | | Descriptor: | 4-(4-bromo-1H-pyrazol-1-yl)piperidinium, E3 ubiquitin-protein ligase XIAP, ZINC ION | | Authors: | Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A. | | Deposit date: | 2015-06-12 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
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3MOO
 | | Crystal structure of the HmuO, heme oxygenase from Corynebacterium diphtheriae, in complex with azide-bound verdoheme | | Descriptor: | 5-OXA-PROTOPORPHYRIN IX CONTAINING FE, AZIDE ION, Heme oxygenase, ... | | Authors: | Omori, K, Matsui, T, Unno, M, Ikeda-Saito, M. | | Deposit date: | 2010-04-22 | | Release date: | 2011-03-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Enzymatic ring-opening mechanism of verdoheme by the heme oxygenase: a combined X-ray crystallography and QM/MM study.
J.Am.Chem.Soc., 132, 2010
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4GPH
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4GPC
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4GOH
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4GPF
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5G0H
 | | Crystal structure of Danio rerio HDAC6 CD2 in complex with (S)- trichostatin A | | Descriptor: | 1,2-ETHANEDIOL, HDAC6, POTASSIUM ION, ... | | Authors: | Miyake, Y, Keusch, J.J, Wang, L, Saito, M, Hess, D, Wang, X, Melancon, B.J, Helquist, P, Gut, H, Matthias, P. | | Deposit date: | 2016-03-18 | | Release date: | 2016-07-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural Insights Into Hdac6 Tubulin Deacetylation and its Selective Inhibition
Nat.Chem.Biol., 12, 2016
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5G0F
 | | Crystal structure of Danio rerio HDAC6 ZnF-UBP domain | | Descriptor: | GLYCINE, HDAC6, NICKEL (II) ION, ... | | Authors: | Miyake, Y, Keusch, J.J, Wang, L, Saito, M, Hess, D, Wang, X, Melancon, B.J, Helquist, P, Gut, H, Matthias, P. | | Deposit date: | 2016-03-18 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural Insights Into Hdac6 Tubulin Deacetylation and its Selective Inhibition
Nat.Chem.Biol., 12, 2016
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3ASX
 | | Human Squalene synthase in complex with 1-{4-[{4-chloro-2-[(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid | | Descriptor: | (3R)-1-{4-[{4-chloro-2-[(S)-(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid, PHOSPHATE ION, Squalene synthase | | Authors: | Shimizu, H, Suzuki, M, Katakura, S, Yamazaki, K, Higashihashi, N, Ichikawa, M, Yokomizo, A, Itoh, M, Sugita, K, Usui, H. | | Deposit date: | 2010-12-22 | | Release date: | 2011-12-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of a new 2-aminobenzhydrol template for highly potent squalene synthase inhibitors
Bioorg.Med.Chem., 19, 2011
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5G0J
 | | Crystal structure of Danio rerio HDAC6 CD1 and CD2 (linker intact) in complex with Nexturastat A | | Descriptor: | CHLORIDE ION, HDAC6, NEXTURASTAT A, ... | | Authors: | Miyake, Y, Keusch, J.J, Wang, L, Saito, M, Hess, D, Wang, X, Melancon, B.J, Helquist, P, Gut, H, Matthias, P. | | Deposit date: | 2016-03-18 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Structural Insights Into Hdac6 Tubulin Deacetylation and its Selective Inhibition
Nat.Chem.Biol., 12, 2016
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5G0G
 | | Crystal structure of Danio rerio HDAC6 CD1 in complex with trichostatin A | | Descriptor: | CHLORIDE ION, HDAC6, SODIUM ION, ... | | Authors: | Miyake, Y, Keusch, J.J, Wang, L, Saito, M, Hess, D, Wang, X, Melancon, B.J, Helquist, P, Gut, H, Matthias, P. | | Deposit date: | 2016-03-18 | | Release date: | 2016-07-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.499 Å) | | Cite: | Structural Insights Into Hdac6 Tubulin Deacetylation and its Selective Inhibition
Nat.Chem.Biol., 12, 2016
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5G0I
 | | Crystal structure of Danio rerio HDAC6 CD1 and CD2 (linker cleaved) in complex with Nexturastat A | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, HDAC6, ... | | Authors: | Miyake, Y, Keusch, J.J, Wang, L, Saito, M, Hess, D, Wang, X, Melancon, B.J, Helquist, P, Gut, H, Matthias, P. | | Deposit date: | 2016-03-18 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structural Insights Into Hdac6 Tubulin Deacetylation and its Selective Inhibition
Nat.Chem.Biol., 12, 2016
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5EZU
 | | Crystal structure of the N-terminal domain of vaccinia virus immunomodulator A46 in complex with myristic acid. | | Descriptor: | MYRISTIC ACID, Protein A46 | | Authors: | Fedosyuk, S, Bezerra, G.A, Sammito, M, Uson, I, Skern, T. | | Deposit date: | 2015-11-26 | | Release date: | 2016-11-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Vaccinia Virus Immunomodulator A46: A Lipid and Protein-Binding Scaffold for Sequestering Host TIR-Domain Proteins.
PLoS Pathog., 12, 2016
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3FVK
 | | Crystal structure of the human glutamate receptor, GluR5, ligand-binding core in complex with 8-deoxy-neodysiherbaine A in space group P1 | | Descriptor: | (2R,3aR,6S,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-6-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid, GLYCEROL, Glutamate receptor, ... | | Authors: | Unno, M, Sasaki, M, Ikeda-Saito, M. | | Deposit date: | 2009-01-15 | | Release date: | 2010-01-19 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Binding and Selectivity of the Marine Toxin Neodysiherbaine A and Its Synthetic Analogues to GluK1 and GluK2 Kainate Receptors.
J.Mol.Biol., 413, 2011
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3FUZ
 | | Crystal structure of the human glutamate receptor, GluR5, ligand-binding core in complex with L-glutamate in space group P1 | | Descriptor: | GLUTAMIC ACID, Glutamate receptor, ionotropic kainate 1, ... | | Authors: | Unno, M, Sasaki, M, Ikeda-Saito, M. | | Deposit date: | 2009-01-15 | | Release date: | 2010-01-19 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Binding and Selectivity of the Marine Toxin Neodysiherbaine A and Its Synthetic Analogues to GluK1 and GluK2 Kainate Receptors.
J.Mol.Biol., 413, 2011
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3FVN
 | | Crystal structure of the human glutamate receptor, GluR5, ligand-binding core in complex with 9-deoxy-neodysiherbaine A in space group P1 | | Descriptor: | (2R,3aR,7R,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid, GLYCEROL, Glutamate receptor, ... | | Authors: | Unno, M, Sasaki, M, Ikeda-Saito, M. | | Deposit date: | 2009-01-16 | | Release date: | 2010-01-19 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Binding and Selectivity of the Marine Toxin Neodysiherbaine A and Its Synthetic Analogues to GluK1 and GluK2 Kainate Receptors.
J.Mol.Biol., 413, 2011
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3FVO
 | | Crystal structure of the human glutamate receptor, GluR5, ligand-binding core in complex with 8-epi-neodysiherbaine A in space group P1 | | Descriptor: | (2R,3aR,6R,7S,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid, GLYCEROL, Glutamate receptor, ... | | Authors: | Unno, M, Sasaki, M, Ikeda-Saito, M. | | Deposit date: | 2009-01-16 | | Release date: | 2010-01-19 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystal Structures of Human GluR5 Ligand-Binding Core in Complexes with Novel Marine-Derived Toxins, Dysiherbaine and Neodysiherbaine A, and Their Analogues
To be Published
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3FV1
 | | Crystal Structure of the human glutamate receptor, GluR5, ligand-binding core in complex with dysiherbaine in space group P1 | | Descriptor: | (2R,3aR,6S,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-7-(methylamino)hexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid, GLYCEROL, Glutamate receptor, ... | | Authors: | Unno, M, Sasaki, M, Ikeda-Saito, M. | | Deposit date: | 2009-01-15 | | Release date: | 2010-01-19 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Binding and Selectivity of the Marine Toxin Neodysiherbaine A and Its Synthetic Analogues to GluK1 and GluK2 Kainate Receptors.
J.Mol.Biol., 413, 2011
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3FVG
 | | Crystal structure of the human glutamate receptor, GluR5, ligand-binding core in complex with MSVIII-19 in space group P1 | | Descriptor: | (2R,3aR,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid, GLYCEROL, Glutamate receptor, ... | | Authors: | Unno, M, Sasaki, M, Ikeda-Saito, M. | | Deposit date: | 2009-01-15 | | Release date: | 2010-01-19 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Binding and Selectivity of the Marine Toxin Neodysiherbaine A and Its Synthetic Analogues to GluK1 and GluK2 Kainate Receptors.
J.Mol.Biol., 413, 2011
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