7X73
 
 | | Structure of G9a in complex with RK-701 | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Histone-lysine N-methyltransferase EHMT2, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Nishigaya, Y, Shirouzu, M, Umehara, T. | | Deposit date: | 2022-03-09 | | Release date: | 2022-12-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | A specific G9a inhibitor unveils BGLT3 lncRNA as a universal mediator of chemically induced fetal globin gene expression.
Nat Commun, 14, 2023
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7COZ
 | | Crystal Structure of double mutant Y115E Y117E human Secretory Glutaminyl Cyclase in complex with LSB-41 | | Descriptor: | 1,2-ETHANEDIOL, 1-[3-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)propanoyl]piperidine-4-carboxamide, Glutaminyl-peptide cyclotransferase, ... | | Authors: | Dileep, K.V, Ihara, K, Sakai, N, Shirozu, M, Zhang, K.Y.J. | | Deposit date: | 2020-08-05 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Piperidine-4-carboxamide as a new scaffold for designing secretory glutaminyl cyclase inhibitors.
Int.J.Biol.Macromol., 170, 2020
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7CP0
 | | Crystal Structure of double mutant Y115E Y117E human Secretory Glutaminyl Cyclase | | Descriptor: | 1,2-ETHANEDIOL, Glutaminyl-peptide cyclotransferase, SULFATE ION, ... | | Authors: | Dileep, K.V, Ihara, K, Sakai, N, Shirozu, M, Zhang, K.Y.J. | | Deposit date: | 2020-08-05 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Piperidine-4-carboxamide as a new scaffold for designing secretory glutaminyl cyclase inhibitors.
Int.J.Biol.Macromol., 170, 2020
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5AVI
 | | Crystal structure of LXRalpha in complex with tert-butyl benzoate analog, compound 4 | | Descriptor: | Nuclear receptor coactivator 1, Oxysterols receptor LXR-alpha, tert-butyl 2-[[4-[ethanoyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate | | Authors: | Matsui, Y, Hanzawa, H, Tamaki, K. | | Deposit date: | 2015-06-16 | | Release date: | 2015-08-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery and structure-guided optimization of tert-butyl 6-(phenoxymethyl)-3-(trifluoromethyl)benzoates as liver X receptor agonists
Bioorg.Med.Chem.Lett., 25, 2015
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8HV2
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8HV9
 | | Crystal structure of EGFR_TMX in complex with covalently bound fragment 12 | | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, DIMETHYL SULFOXIDE, Epidermal growth factor receptor, ... | | Authors: | Dokurno, P. | | Deposit date: | 2022-12-26 | | Release date: | 2023-12-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 14, 2023
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8HV1
 | | Crystal structure of EGFR_DMX in complex with covalently bound fragment 1 | | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, 3-(3-bromophenyl)-1,4-dihydro-1,2,4-triazole-5-thione, Epidermal growth factor receptor, ... | | Authors: | Dokurno, P. | | Deposit date: | 2022-12-26 | | Release date: | 2023-12-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 14, 2023
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8HV6
 | | Crystal structure of EGFR_TMX in complex with covalently bound fragment 8 | | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, DIMETHYL SULFOXIDE, Epidermal growth factor receptor, ... | | Authors: | Dokurno, P. | | Deposit date: | 2022-12-26 | | Release date: | 2023-12-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 14, 2023
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8HV5
 | | Crystal structure of EGFR_DMX in complex with compound 7 | | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, Epidermal growth factor receptor, ~{N}-(1-methylbenzimidazol-4-yl)prop-2-enamide | | Authors: | Dokurno, P. | | Deposit date: | 2022-12-26 | | Release date: | 2023-12-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 14, 2023
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8HV4
 | | Crystal structure of EGFR_TMX in complex with covalently bound fragment 4 | | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Dokurno, P. | | Deposit date: | 2022-12-26 | | Release date: | 2023-12-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 14, 2023
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8HV7
 | | Crystal structure of EGFR_TMX in complex with covalently bound fragment 9 | | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, DIMETHYL SULFOXIDE, Epidermal growth factor receptor, ... | | Authors: | Dokurno, P. | | Deposit date: | 2022-12-26 | | Release date: | 2023-12-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 14, 2023
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8HV3
 | | Crystal structure of EGFR_DMX in complex with covalently bound fragment 4 | | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, DIMETHYL SULFOXIDE, Epidermal growth factor receptor, ... | | Authors: | Dokurno, P. | | Deposit date: | 2022-12-26 | | Release date: | 2023-12-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 14, 2023
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8HV8
 | | Crystal structure of EGFR_TMX in complex with covalently bound fragment 10 | | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, Epidermal growth factor receptor, ~{N}-pyrazolo[1,5-a]pyridin-2-ylprop-2-enamide | | Authors: | Dokurno, P. | | Deposit date: | 2022-12-26 | | Release date: | 2023-12-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A covalent fragment-based strategy targeting a novel cysteine to inhibit activity of mutant EGFR kinase.
Rsc Med Chem, 14, 2023
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5AVL
 | | Crystal structure of LXRalpha in complex with tert-butyl benzoate analog, compound 32b | | Descriptor: | 2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxidanyl-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]ethanoic acid, Nuclear receptor coactivator 1, Oxysterols receptor LXR-alpha | | Authors: | Matsui, Y, Hanzawa, H, Tamaki, K. | | Deposit date: | 2015-06-17 | | Release date: | 2015-08-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery and structure-guided optimization of tert-butyl 6-(phenoxymethyl)-3-(trifluoromethyl)benzoates as liver X receptor agonists
Bioorg.Med.Chem.Lett., 25, 2015
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7BOT
 | | Human SIRT2 in complex with myristoyl thiourea inhibitor, No.23 | | Descriptor: | N-dodecylmethanethioamide, NAD-dependent protein deacetylase sirtuin-2, ZINC ION, ... | | Authors: | Kudo, N, Olsen, C.A, Minoru, Y. | | Deposit date: | 2020-03-19 | | Release date: | 2021-03-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Mechanism-based inhibitors of SIRT2: structure-activity relationship, X-ray structures, target engagement, regulation of alpha-tubulin acetylation and inhibition of breast cancer cell migration.
Rsc Chem Biol, 2, 2021
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7BOS
 | | Human SIRT2 in complex with myristoyl thiourea inhibitor, No.13 | | Descriptor: | Myristoyl thiourea inhibitor, No.13, N-dodecylmethanethioamide, ... | | Authors: | Kudo, N, Olsen, C.A, Minoru, Y. | | Deposit date: | 2020-03-19 | | Release date: | 2021-03-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Mechanism-based inhibitors of SIRT2: structure-activity relationship, X-ray structures, target engagement, regulation of alpha-tubulin acetylation and inhibition of breast cancer cell migration.
Rsc Chem Biol, 2, 2021
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1IVZ
 | | Solution structure of the SEA domain from murine hypothetical protein homologous to human mucin 16 | | Descriptor: | hypothetical protein 1110008I14RIK | | Authors: | Maeda, T, Inoue, M, Kigawa, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2002-04-02 | | Release date: | 2002-10-02 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the SEA domain from the murine homologue of ovarian cancer antigen CA125 (MUC16)
J.Biol.Chem., 279, 2004
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5XSZ
 | | Crystal structure of zebrafish lysophosphatidic acid receptor LPA6 | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Lysophosphatidic acid receptor 6a,Endolysin,Lysophosphatidic acid receptor 6a | | Authors: | Taniguchi, R, Nishizawa, T, Ishitani, R, Nureki, O. | | Deposit date: | 2017-06-16 | | Release date: | 2017-08-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural insights into ligand recognition by the lysophosphatidic acid receptor LPA6
Nature, 548, 2017
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1E79
 | | Bovine F1-ATPase inhibited by DCCD (dicyclohexylcarbodiimide) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP SYNTHASE ALPHA CHAIN HEART ISOFORM, ... | | Authors: | Gibbons, C, Montgomery, M.G, Leslie, A.G.W, Walker, J.E. | | Deposit date: | 2000-08-25 | | Release date: | 2000-11-03 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The Structure of the Central Stalk in Bovine F(1)-ATPase at 2.4 A Resolution.
Nat.Struct.Biol., 7, 2000
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3ANR
 | | human DYRK1A/harmine complex | | Descriptor: | 7-METHOXY-1-METHYL-9H-BETA-CARBOLINE, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Nonaka, Y, Hosoya, T, Hagiwara, M, Ito, N. | | Deposit date: | 2010-09-06 | | Release date: | 2010-11-10 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Development of a novel selective inhibitor of the Down syndrome-related kinase Dyrk1A
Nat Commun, 1, 2010
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3ANQ
 | | human DYRK1A/inhibitor complex | | Descriptor: | (1Z)-1-(3-ethyl-5-hydroxy-1,3-benzothiazol-2(3H)-ylidene)propan-2-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Nonaka, Y, Hosoya, T, Hagiwara, M, Ito, N. | | Deposit date: | 2010-09-06 | | Release date: | 2010-11-10 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Development of a novel selective inhibitor of the Down syndrome-related kinase Dyrk1A
Nat Commun, 1, 2010
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3AQA
 | | Crystal structure of the human BRD2 BD1 bromodomain in complex with a BRD2-interactive compound, BIC1 | | Descriptor: | 1-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-1,3-dihydro-2H-benzimidazole-2-thione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Bromodomain-containing protein 2 | | Authors: | Umehara, T, Nakamura, Y, Terada, T, Shirouzu, M, Padmanabhan, B, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2010-10-27 | | Release date: | 2011-05-18 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Real-Time Imaging of Histone H4K12-Specific Acetylation Determines the Modes of Action of Histone Deacetylase and Bromodomain Inhibitors
Chem.Biol., 18, 2011
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7XUB
 | | Structure of G9a in complex with compound 10d | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Histone-lysine N-methyltransferase EHMT2, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Nishigaya, Y, Umehara, T. | | Deposit date: | 2022-05-18 | | Release date: | 2023-03-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Novel Substrate-Competitive Lysine Methyltransferase G9a Inhibitors as Anticancer Agents.
J.Med.Chem., 66, 2023
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7XUC
 | | Structure of G9a in complex with compound 11a | | Descriptor: | 1,2-ETHANEDIOL, 3,6,6-trimethyl-4-oxidanylidene-~{N}-[(2~{S})-1-oxidanylidene-1-phenylazanyl-hexan-2-yl]-5,7-dihydro-1~{H}-indole-2-carboxamide, CHLORIDE ION, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Nishigaya, Y, Umehara, T. | | Deposit date: | 2022-05-18 | | Release date: | 2023-03-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Discovery of Novel Substrate-Competitive Lysine Methyltransferase G9a Inhibitors as Anticancer Agents.
J.Med.Chem., 66, 2023
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7XUD
 | | Structure of G9a in complex with compound 26a | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Niwa, H, Shirai, F, Sato, S, Nishigaya, Y, Umehara, T. | | Deposit date: | 2022-05-18 | | Release date: | 2023-03-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Discovery of Novel Substrate-Competitive Lysine Methyltransferase G9a Inhibitors as Anticancer Agents.
J.Med.Chem., 66, 2023
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