8X6R
 
 | | KRasG12C in complex with inhibitor | | Descriptor: | 1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Amano, Y, Tateishi, Y. | | Deposit date: | 2023-11-21 | | Release date: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of ASP6918, a KRAS G12C inhibitor: Synthesis and structure-activity relationships of 1-{2,7-diazaspiro[3.5]non-2-yl}prop-2-en-1-one derivatives as covalent inhibitors with good potency and oral activity for the treatment of solid tumors.
Bioorg.Med.Chem., 98, 2023
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4WDU
 | | 17beta-HSD5 in complex with 4-chloro-N-(4-chlorobenzyl)-5-nitro-1H-pyrazole-3-carboxamide | | Descriptor: | 4-chloro-N-(4-chlorobenzyl)-5-nitro-1H-pyrazole-3-carboxamide, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Amano, Y, Yamaguchi, T. | | Deposit date: | 2014-09-09 | | Release date: | 2015-04-15 | | Last modified: | 2022-12-14 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structures of complexes of type 5 17 beta-hydroxysteroid dehydrogenase with structurally diverse inhibitors: insights into the conformational changes upon inhibitor binding.
Acta Crystallogr.,Sect.D, 71, 2015
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4WDX
 | | 17beta-HSD5 in complex with [4-(2-hydroxyethyl)piperidin-1-yl](5-methyl-1H-indol-2-yl)methanone | | Descriptor: | Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [4-(2-hydroxyethyl)piperidin-1-yl](5-methyl-1H-indol-2-yl)methanone | | Authors: | Amano, Y, Yamaguchi, T. | | Deposit date: | 2014-09-09 | | Release date: | 2015-04-15 | | Last modified: | 2022-12-14 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Structures of complexes of type 5 17 beta-hydroxysteroid dehydrogenase with structurally diverse inhibitors: insights into the conformational changes upon inhibitor binding.
Acta Crystallogr.,Sect.D, 71, 2015
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4WDW
 | | 17beta-HSD5 in complex with 3,6-dihydropyridin-1(2H)-yl(5-methyl-1H-indol-2-yl)methanone | | Descriptor: | 3,6-dihydropyridin-1(2H)-yl(5-methyl-1H-indol-2-yl)methanone, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Amano, Y, Yamaguchi, T. | | Deposit date: | 2014-09-09 | | Release date: | 2015-04-15 | | Last modified: | 2022-12-14 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Structures of complexes of type 5 17 beta-hydroxysteroid dehydrogenase with structurally diverse inhibitors: insights into the conformational changes upon inhibitor binding.
Acta Crystallogr.,Sect.D, 71, 2015
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5B1S
 | | Crystal structure of Trypanosoma cruzi spermidine synthase in complex with 2-(2-fluorophenyl)ethanamine | | Descriptor: | 2-(2-fluorophenyl)ethanamine, 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE, Spermidine synthase, ... | | Authors: | Amano, Y, Tateishi, Y. | | Deposit date: | 2015-12-17 | | Release date: | 2016-12-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | In silico, in vitro, X-ray crystallography, and integrated strategies for discovering spermidine synthase inhibitors for Chagas disease
Sci Rep, 7, 2017
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7YCC
 | | KRas G12C in complex with Compound 5c | | Descriptor: | 1-[7-[6-chloranyl-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Amano, Y. | | Deposit date: | 2022-07-01 | | Release date: | 2022-08-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Discovery and biological evaluation of 1-{2,7-diazaspiro[3.5]nonan-2-yl}prop-2-en-1-one derivatives as covalent inhibitors of KRAS G12C with favorable metabolic stability and anti-tumor activity.
Bioorg.Med.Chem., 71, 2022
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7YCE
 | | KRas G12C in complex with Compound 7b | | Descriptor: | 1-[7-[6-chloranyl-2-(1-ethylpiperidin-4-yl)oxy-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Amano, Y. | | Deposit date: | 2022-07-01 | | Release date: | 2022-08-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery and biological evaluation of 1-{2,7-diazaspiro[3.5]nonan-2-yl}prop-2-en-1-one derivatives as covalent inhibitors of KRAS G12C with favorable metabolic stability and anti-tumor activity.
Bioorg.Med.Chem., 71, 2022
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4WDT
 | | 17beta-HSD5 in complex with 2-nitro-5-(phenylsulfonyl)phenol | | Descriptor: | 2-nitro-5-(phenylsulfonyl)phenol, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Amano, Y, Yamaguchi, T. | | Deposit date: | 2014-09-09 | | Release date: | 2015-04-15 | | Last modified: | 2022-12-14 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structures of complexes of type 5 17 beta-hydroxysteroid dehydrogenase with structurally diverse inhibitors: insights into the conformational changes upon inhibitor binding.
Acta Crystallogr.,Sect.D, 71, 2015
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3D5F
 | | Crystal Structure of PPAR-delta complex | | Descriptor: | Peroxisome proliferator-activated receptor delta, {4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid | | Authors: | Amano, Y. | | Deposit date: | 2008-05-16 | | Release date: | 2008-06-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | PPAR-Delta Activation Contributes to Neuroprotectio Against Thapsigargin-Induced SH-SY5Y Cell Death
to be published
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4WN1
 | | Crystal structure of PDE10A in complex with 1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one | | Descriptor: | 1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Amano, Y, Honbou, K. | | Deposit date: | 2014-10-10 | | Release date: | 2014-12-31 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (3.13 Å) | | Cite: | Synthesis, SAR study, and biological evaluation of novel quinoline derivatives as phosphodiesterase 10A inhibitors with reduced CYP3A4 inhibition.
Bioorg.Med.Chem., 23, 2015
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4YUZ
 | | Crystal structure of Trypanosoma cruzi spermidine synthase in complex with 5-[(4-methylbenzyl)oxy]quinazoline-2,4-diamine | | Descriptor: | 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE, 5-[(4-methylbenzyl)oxy]quinazoline-2,4-diamine, Spermidine synthase, ... | | Authors: | Amano, Y, Tateishi, Y. | | Deposit date: | 2015-03-19 | | Release date: | 2015-09-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structural insights into the novel inhibition mechanism of Trypanosoma cruzi spermidine synthase.
Acta Crystallogr.,Sect.D, 71, 2015
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4YUV
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4YV0
 | | Crystal structure of Trypanosoma cruzi spermidine synthase in complex with (2S)-N-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine- 2-carboxamid | | Descriptor: | (2S)-N-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide, 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE, Spermidine synthase, ... | | Authors: | Amano, Y, Tateishi, Y. | | Deposit date: | 2015-03-19 | | Release date: | 2015-09-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural insights into the novel inhibition mechanism of Trypanosoma cruzi spermidine synthase
Acta Crystallogr.,Sect.D, 71, 2015
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4YUY
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4YUW
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4YV2
 | | Crystal structure of Trypanosoma cruzi spermidine synthase in complex with 2-phenyl-1,2-thiazol-3(2H)-one | | Descriptor: | 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE, N-phenyl-3-sulfanylpropanamide, Spermidine synthase, ... | | Authors: | Amano, Y, Tateishi, Y. | | Deposit date: | 2015-03-19 | | Release date: | 2015-09-16 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Structural insights into the novel inhibition mechanism of Trypanosoma cruzi spermidine synthase
Acta Crystallogr.,Sect.D, 71, 2015
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4YV1
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4YUX
 | | Crystal structure of Trypanosoma cruzi spermidine synthase in complex with 2H-1,4-benzothiazin-3-amine | | Descriptor: | 2H-1,4-benzothiazin-3-amine, 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE, Spermidine synthase, ... | | Authors: | Amano, Y, Tateishi, Y. | | Deposit date: | 2015-03-19 | | Release date: | 2015-09-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural insights into the novel inhibition mechanism of Trypanosoma cruzi spermidine synthase.
Acta Crystallogr.,Sect.D, 71, 2015
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5Y4Q
 | | Crystal structure of Trypanosoma cruzi spermidine synthase in complex with N-(4-methoxyphenyl)quinolin-4-amine | | Descriptor: | 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE, N-(4-methoxyphenyl)quinolin-4-amine, Spermidine synthase, ... | | Authors: | Amano, Y, Tateishi, Y. | | Deposit date: | 2017-08-04 | | Release date: | 2018-08-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Discovery of a Hidden Trypanosoma cruzi Spermidine Synthase Binding Site and Inhibitors through In Silico, In Vitro , and X-ray Crystallography.
Acs Omega, 8, 2023
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4XY2
 | | Crystal structure of PDE10A in complex with ASP9436 | | Descriptor: | 1-methyl-5-(1-methyl-3-{[4-(1-methyl-1H-benzimidazol-4-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Amano, Y, Honbou, K. | | Deposit date: | 2015-02-02 | | Release date: | 2015-06-17 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Addressing phototoxicity observed in a novel series of biaryl derivatives: Discovery of potent, selective and orally active phosphodiesterase 10A inhibitor ASP9436
Bioorg.Med.Chem., 23, 2015
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5Y4P
 | | Crystal structure of Trypanosoma cruzi spermidine synthase in complex with 5-methoxy-2-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenol | | Descriptor: | 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE, 5-methoxy-2-[(5R)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]phenol, Spermidine synthase, ... | | Authors: | Amano, Y, Tateishi, Y. | | Deposit date: | 2017-08-04 | | Release date: | 2018-08-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Discovery of a Hidden Trypanosoma cruzi Spermidine Synthase Binding Site and Inhibitors through In Silico, In Vitro , and X-ray Crystallography.
Acs Omega, 8, 2023
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6AAJ
 | | Crystal structure of JAK2 in complex with peficitinib | | Descriptor: | 4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide, Tyrosine-protein kinase JAK2 | | Authors: | Amano, Y, Tateishi, Y. | | Deposit date: | 2018-07-18 | | Release date: | 2018-08-15 | | Last modified: | 2023-03-08 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Discovery and structural characterization of peficitinib (ASP015K) as a novel and potent JAK inhibitor
Bioorg. Med. Chem., 26, 2018
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6AAK
 | | Crystal structure of JAK3 in complex with peficitinib | | Descriptor: | 4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide, Tyrosine-protein kinase JAK3 | | Authors: | Amano, Y. | | Deposit date: | 2018-07-18 | | Release date: | 2018-08-15 | | Last modified: | 2018-10-24 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Discovery and structural characterization of peficitinib (ASP015K) as a novel and potent JAK inhibitor
Bioorg. Med. Chem., 26, 2018
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6AAH
 | | Crystal structure of JAK1 in complex with peficitinib | | Descriptor: | 4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide, Tyrosine-protein kinase JAK1 | | Authors: | Amano, Y. | | Deposit date: | 2018-07-18 | | Release date: | 2018-08-15 | | Last modified: | 2018-10-24 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Discovery and structural characterization of peficitinib (ASP015K) as a novel and potent JAK inhibitor
Bioorg. Med. Chem., 26, 2018
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6JQR
 | | Crystal structure of FLT3 in complex with gilteritinib | | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, 6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide, GLYCEROL, ... | | Authors: | Amano, Y. | | Deposit date: | 2019-04-01 | | Release date: | 2019-11-20 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Effect of Fms-like tyrosine kinase 3 (FLT3) ligand (FL) on antitumor activity of gilteritinib, a FLT3 inhibitor, in mice xenografted with FL-overexpressing cells.
Oncotarget, 10, 2019
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