6H51
 
 | | Crystal structure of human KDM5B in complex with compound 34f | | Descriptor: | 1,2-ETHANEDIOL, 8-[4-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | | Authors: | Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M. | | Deposit date: | 2018-07-23 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays.
Eur.J.Med.Chem., 177, 2019
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8FAB
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8GR9
 | | Crystal structure of peroxisomal citrate synthase (Cit2) from Saccharomyces cerevisiae in complex with oxaloacetate and coenzyme-A | | Descriptor: | CHLORIDE ION, COENZYME A, Citrate synthase, ... | | Authors: | Nishio, K, Nakatsukasa, K, Kamura, T, Mizushima, T. | | Deposit date: | 2022-09-01 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Defective import of mitochondrial metabolic enzyme elicits ectopic metabolic stress.
Sci Adv, 9, 2023
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8GR8
 | | Crystal structure of peroxisomal citrate synthase (Cit2) from Saccharomycescerevisiae | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, Citrate synthase, ... | | Authors: | Nishio, K, Nakatsukasa, K, Kamura, T, Mizushima, T. | | Deposit date: | 2022-09-01 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Defective import of mitochondrial metabolic enzyme elicits ectopic metabolic stress.
Sci Adv, 9, 2023
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8GRE
 | | F-box protein in complex with skp1(FL) and substrate | | Descriptor: | Citrate synthase, E3 ubiquitin ligase complex SCF subunit, F-box protein UCC1, ... | | Authors: | Nishio, K, Nakatsukasa, K, Kamura, T, Mizushima, T. | | Deposit date: | 2022-09-01 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Defective import of mitochondrial metabolic enzyme elicits ectopic metabolic stress.
Sci Adv, 9, 2023
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8GQZ
 | | Crystal structure of mitochondrial citrate synthase (Cit1) from Saccharomyces cerevisiae | | Descriptor: | ACETATE ION, CHLORIDE ION, Citrate synthase, ... | | Authors: | Nishio, K, Nakatsukasa, K, Kamura, T, Mizushima, T. | | Deposit date: | 2022-08-31 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Defective import of mitochondrial metabolic enzyme elicits ectopic metabolic stress.
Sci Adv, 9, 2023
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8GRF
 | | Crystal structure of F-box protein in the ternary complex with adaptor protein Skp1(DL) and its substrate | | Descriptor: | 1,2-ETHANEDIOL, Citrate synthase, E3 ubiquitin ligase complex SCF subunit, ... | | Authors: | Nishio, K, Nakatsukasa, K, Kamura, T, Mizushima, T. | | Deposit date: | 2022-09-01 | | Release date: | 2023-04-26 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Defective import of mitochondrial metabolic enzyme elicits ectopic metabolic stress.
Sci Adv, 9, 2023
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6SJC
 | | Structure of T. thermophilus AspRS in Complex with 5'-O-(N-(L-aspartyl)-sulfamoyl)adenosine | | Descriptor: | 5'-O-(L-alpha-aspartylsulfamoyl)adenosine, Aspartate--tRNA(Asp) ligase | | Authors: | De Graef, S, Pang, L, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2019-08-13 | | Release date: | 2020-01-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Structural Insights into the Binding of Natural Pyrimidine-Based Inhibitors of Class II Aminoacyl-tRNA Synthetases.
Acs Chem.Biol., 15, 2020
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8FTX
 | | FlgN-FliJ fusion complex | | Descriptor: | Flagella biosynthesis chaperone FlgN, Flagellar FliJ protein fusion | | Authors: | Rossi, P, Kalodimos, C.G. | | Deposit date: | 2023-01-13 | | Release date: | 2023-07-05 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Chaperone Recycling in Late-Stage Flagellar Assembly.
J.Mol.Biol., 435, 2023
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3K5K
 | | Discovery of a 2,4-Diamino-7-aminoalkoxy-quinazoline as a Potent Inhibitor of Histone Lysine Methyltransferase, G9a | | Descriptor: | 7-[3-(dimethylamino)propoxy]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine, CHLORIDE ION, Histone-lysine N-methyltransferase, ... | | Authors: | Dong, A, Wasney, G.A, Liu, F, Chen, X, Allali-Hassani, A, Senisterra, G, Chau, I, Bountra, C, Weigelt, J, Edwards, A.M, Arrowsmith, C.H, Frye, S.V, Bochkarev, A, Brown, P.J, Jin, J, Vedadi, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-10-07 | | Release date: | 2009-11-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of a 2,4-diamino-7-aminoalkoxyquinazoline as a potent and selective inhibitor of histone lysine methyltransferase G9a.
J.Med.Chem., 52, 2009
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6RLU
 | | Trypanosoma brucei Seryl-tRNA Synthetase in Complex with 5'-O-(N-(L-seryl)-sulfamoyl)cytidine | | Descriptor: | 5'-O-(N-(L-seryl)-sulfamoyl)cytidine, GLYCEROL, MALONATE ION, ... | | Authors: | Pang, L, De Graef, S, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2019-05-02 | | Release date: | 2020-01-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Structural Insights into the Binding of Natural Pyrimidine-Based Inhibitors of Class II Aminoacyl-tRNA Synthetases.
Acs Chem.Biol., 15, 2020
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8FTW
 | | FliT-FliJ fusion complex | | Descriptor: | Flagellar FliT protein, Flagellar FliJ protein fusion | | Authors: | Rossi, P, Kalodimos, C.G. | | Deposit date: | 2023-01-13 | | Release date: | 2023-07-05 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Chaperone Recycling in Late-Stage Flagellar Assembly.
J.Mol.Biol., 435, 2023
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6RLT
 | | Trypanosoma brucei Seryl-tRNA Synthetase in Complex with 5'-O-(N-(L-seryl)-Sulfamoyl)uridine | | Descriptor: | 5'-O-(N-(L-seryl)-Sulfamoyl)uridine, GLYCEROL, MALONATE ION, ... | | Authors: | Pang, L, De Graef, S, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2019-05-02 | | Release date: | 2020-01-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Structural Insights into the Binding of Natural Pyrimidine-Based Inhibitors of Class II Aminoacyl-tRNA Synthetases.
Acs Chem.Biol., 15, 2020
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6UX9
 | | Crystal Structure Analysis of PIP4K2A | | Descriptor: | N-[4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}pyridin-3-yl)phenyl]methanesulfonamide, Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | | Authors: | Seo, H.-S, Dhe-Paganon, S. | | Deposit date: | 2019-11-07 | | Release date: | 2020-12-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery and Structure-Activity Relationship Study of ( Z )-5-Methylenethiazolidin-4-one Derivatives as Potent and Selective Pan-phosphatidylinositol 5-Phosphate 4-Kinase Inhibitors.
J.Med.Chem., 63, 2020
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8JF5
 | | Crystal structure of Lysine Specific Demethylase 1 (LSD1) with TAS1440 | | Descriptor: | 4-[5-[(3~{R})-3-azanylpyrrolidin-1-yl]carbonyl-2-[2-fluoranyl-4-(2-methyl-2-oxidanyl-propyl)phenyl]phenyl]-2-fluoranyl-benzenecarbonitrile, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Fukushima, H, Machida, T, Yamashita, S, Suzuki, T. | | Deposit date: | 2023-05-17 | | Release date: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | TAS1440, a histone H3 competitive LSD1 inhibitor, activates both TGF-beta and notch signaling pathways via INSM1 dissociation in neuroendocrine small cell lung cancer
To Be Published
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8B65
 | | Structure of rsCherry crystallized in anaerobic conditions | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Bui, T.Y.H, Van Meervelt, L. | | Deposit date: | 2022-09-26 | | Release date: | 2023-04-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Oxygen-induced chromophore degradation in the photoswitchable red fluorescent protein rsCherry.
Int.J.Biol.Macromol., 239, 2023
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8B7G
 | | Structure of oxygen-degraded rsCherry | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Bui, T.Y.H, Van Meervelt, L. | | Deposit date: | 2022-09-29 | | Release date: | 2023-04-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Oxygen-induced chromophore degradation in the photoswitchable red fluorescent protein rsCherry.
Int.J.Biol.Macromol., 239, 2023
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5IGL
 | | Crystal structure of the second bromodomain of human TAF1L in complex with bromosporine (BSP) | | Descriptor: | Bromosporine, Transcription initiation factor TFIID subunit 1-like | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, Krojer, T, Tallant, C, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-02-28 | | Release date: | 2016-10-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Promiscuous targeting of bromodomains by bromosporine identifies BET proteins as master regulators of primary transcription response in leukemia.
Sci Adv, 2, 2016
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5IGK
 | | Crystal structure of the first bromodomain of human BRD4 in complex with bromosporine (BSP) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Bromosporine | | Authors: | Filippakopoulos, P, Picaud, S, Felletar, I, von Delft, F, Edwards, A.M, Arrowsmith, C.H, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-02-28 | | Release date: | 2016-10-19 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Promiscuous targeting of bromodomains by bromosporine identifies BET proteins as master regulators of primary transcription response in leukemia.
Sci Adv, 2, 2016
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5JFR
 | | Potent, Reversible MetAP2 Inhibitors via Fragment Based Drug Discovery | | Descriptor: | 1,2-ETHANEDIOL, 7-fluoro-4-(5-methyl-3H-imidazo[4,5-b]pyridin-6-yl)-2,4-dihydropyrazolo[4,3-b]indole, DIMETHYL SULFOXIDE, ... | | Authors: | Dougan, D.R, Lawson, J.D. | | Deposit date: | 2016-04-19 | | Release date: | 2016-05-25 | | Last modified: | 2016-06-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 2.
Bioorg.Med.Chem.Lett., 26, 2016
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5JHU
 | | Potent, Reversible MetAP2 Inhibitors via FBDD | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, MANGANESE (II) ION, ... | | Authors: | Dougan, D.R. | | Deposit date: | 2016-04-21 | | Release date: | 2016-05-25 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 1.
Bioorg.Med.Chem.Lett., 26, 2016
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6HHZ
 | | Klebsiella pneumoniae Seryl-tRNA Synthetase in Complex with 5'-O-(N-(L-seryl)-sulfamoyl)cytidine | | Descriptor: | 1,2-ETHANEDIOL, 5'-O-(N-(L-seryl)-sulfamoyl)cytidine, CALCIUM ION, ... | | Authors: | Pang, L, De Graef, S, Weeks, S.D, Strelkov, S.V. | | Deposit date: | 2018-08-29 | | Release date: | 2019-12-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural Insights into the Binding of Natural Pyrimidine-Based Inhibitors of Class II Aminoacyl-tRNA Synthetases.
Acs Chem.Biol., 15, 2020
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5JY3
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3KKU
 | | Cruzain in complex with a non-covalent ligand | | Descriptor: | 1,2-ETHANEDIOL, Cruzipain, N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide, ... | | Authors: | Ferreira, R.S, Eidam, O, Shoichet, B.K. | | Deposit date: | 2009-11-06 | | Release date: | 2010-07-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Complementarity between a docking and a high-throughput screen in discovering new cruzain inhibitors.
J.Med.Chem., 53, 2010
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6HHV
 | | Structure of T. thermophilus AspRS in Complex with 5'-O-(N-(L-aspartyl)-sulfamoyl)N3-methyluridine | | Descriptor: | 5'-O-(N-(L-aspartyl)-sulfamoyl)N3-methyluridine, Aspartate--tRNA(Asp) ligase | | Authors: | De Graef, S, Pang, L, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2018-08-29 | | Release date: | 2019-12-18 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Structural Insights into the Binding of Natural Pyrimidine-Based Inhibitors of Class II Aminoacyl-tRNA Synthetases.
Acs Chem.Biol., 15, 2020
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