2GZ8
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2GZ7
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6KLA
| Crystal structure of human c-KIT kinase domain in complex with compound 15a | Descriptor: | Mast/stem cell growth factor receptor Kit, N-[6-(4-ethylpiperazin-1-yl)-2-methyl-pyrimidin-4-yl]-5-pyridin-4-yl-1,3-thiazol-2-amine | Authors: | Wu, T.S, Peng, Y.H, Hsueh, C.C, Wu, S.Y. | Deposit date: | 2019-07-30 | Release date: | 2019-11-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.109 Å) | Cite: | Identification of a Multitargeted Tyrosine Kinase Inhibitor for the Treatment of Gastrointestinal Stromal Tumors and Acute Myeloid Leukemia. J.Med.Chem., 62, 2019
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5IUG
| Crystal Structure of Anaplastic Lymphoma Kinase (ALK) in complex with 5a | Descriptor: | ALK tyrosine kinase receptor, N-[3-(4-{[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]amino}-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide | Authors: | Tu, C.H, Wu, S.Y. | Deposit date: | 2016-03-18 | Release date: | 2016-05-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Pyrazolylamine Derivatives Reveal the Conformational Switching between Type I and Type II Binding Modes of Anaplastic Lymphoma Kinase (ALK). J.Med.Chem., 59, 2016
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5IUH
| Crystal Structure of the Anaplastic Lymphoma Kinase (ALK) in complex with 5d | Descriptor: | 4-[(4-methylpiperazin-1-yl)methyl]-N-{3-[3-methyl-4-({[5-(propan-2-yl)-1,2-oxazol-3-yl]carbamoyl}amino)phenyl]-1H-pyrazol-5-yl}benzamide, ALK tyrosine kinase receptor | Authors: | Tu, C.H, Wu, S.Y. | Deposit date: | 2016-03-18 | Release date: | 2016-05-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Pyrazolylamine Derivatives Reveal the Conformational Switching between Type I and Type II Binding Modes of Anaplastic Lymphoma Kinase (ALK). J.Med.Chem., 59, 2016
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5IUI
| Crystal Structure of Anaplastic Lyphoma Kinase (ALK) in complex with 4 | Descriptor: | ALK tyrosine kinase receptor, N-[3-(4-amino-3-methylphenyl)-1H-pyrazol-5-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide | Authors: | Tu, C.H, Wu, S.Y. | Deposit date: | 2016-03-18 | Release date: | 2016-05-18 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Pyrazolylamine Derivatives Reveal the Conformational Switching between Type I and Type II Binding Modes of Anaplastic Lymphoma Kinase (ALK). J.Med.Chem., 59, 2016
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6KOF
| Crystal structure of indoleamine 2,3-dioxygenagse 1 (IDO1) in complex with compound 47 | Descriptor: | 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]thiourea, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Peng, Y.H, Wu, S.Y. | Deposit date: | 2019-08-09 | Release date: | 2020-03-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.263 Å) | Cite: | Unique Sulfur-Aromatic Interactions Contribute to the Binding of Potent Imidazothiazole Indoleamine 2,3-Dioxygenase Inhibitors. J.Med.Chem., 63, 2020
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6KW7
| Crystal structure of indoleamine 2,3-dioxygenagse 1 (IDO1) in complex with compound 12 | Descriptor: | 3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Peng, Y.H, Wu, S.Y. | Deposit date: | 2019-09-06 | Release date: | 2020-03-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.02 Å) | Cite: | Unique Sulfur-Aromatic Interactions Contribute to the Binding of Potent Imidazothiazole Indoleamine 2,3-Dioxygenase Inhibitors. J.Med.Chem., 63, 2020
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6KPS
| Crystal structure of indoleamine 2,3-dioxygenagse 1 (IDO1) in complex with compound 36 | Descriptor: | 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Peng, Y.H, Wu, S.Y. | Deposit date: | 2019-08-16 | Release date: | 2020-03-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.249 Å) | Cite: | Unique Sulfur-Aromatic Interactions Contribute to the Binding of Potent Imidazothiazole Indoleamine 2,3-Dioxygenase Inhibitors. J.Med.Chem., 63, 2020
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6ITV
| Crystal structure of activated c-KIT in complex with compound | Descriptor: | Mast/stem cell growth factor receptor Kit, N-(5-ethyl-1,2-oxazol-3-yl)-N'-[4-(2-{[6-(4-ethylpyrazin-1(4H)-yl)pyrimidin-4-yl]amino}-1,3-thiazol-5-yl)phenyl]urea | Authors: | Wu, T.S, Wu, S.Y. | Deposit date: | 2018-11-26 | Release date: | 2019-11-27 | Method: | X-RAY DIFFRACTION (1.881 Å) | Cite: | Crystal structure of activated c-KIT in complex with compound To Be Published
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6ITT
| Crystal structure of unactivated c-KIT in complex with compound | Descriptor: | Mast/stem cell growth factor receptor Kit, N-(5-ethyl-1,2-oxazol-3-yl)-N'-[4-(2-{[6-(4-ethylpyrazin-1(4H)-yl)pyrimidin-4-yl]amino}-1,3-thiazol-5-yl)phenyl]urea | Authors: | Wu, T.S, Wu, S.Y. | Deposit date: | 2018-11-26 | Release date: | 2019-11-27 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.103 Å) | Cite: | Crystal structure of unactivated c-KIT in complex with compound To Be Published
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4JBO
| Novel Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules | Descriptor: | 1-(4-{2-[(6-{4-[2-(dimethylamino)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea, Aurora kinase A | Authors: | Wu, J.S, Leou, J.S, Peng, Y.H, Hsueh, C.C, Hsieh, H.P, Wu, S.Y. | Deposit date: | 2013-02-20 | Release date: | 2013-06-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.493 Å) | Cite: | Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules. Proc.Natl.Acad.Sci.USA, 110, 2013
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4JBQ
| Novel Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules | Descriptor: | Aurora Kinase A, CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL-PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3-YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}-AMIDE | Authors: | Wu, J.S, Leou, J.S, Peng, Y.H, Hsueh, C.C, Hsieh, H.P, Wu, S.Y. | Deposit date: | 2013-02-20 | Release date: | 2013-06-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules. Proc.Natl.Acad.Sci.USA, 110, 2013
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4JBP
| Novel Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules | Descriptor: | 1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea, Aurora Kinase A | Authors: | Wu, J.S, Leou, J.S, Peng, Y.H, Hsueh, C.C, Hsieh, H.P, Wu, S.Y. | Deposit date: | 2013-02-20 | Release date: | 2013-06-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Aurora kinase inhibitors reveal mechanisms of HURP in nucleation of centrosomal and kinetochore microtubules. Proc.Natl.Acad.Sci.USA, 110, 2013
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2HWR
| Structural basis for the structure-activity relationships of Peroxisome Proliferator-Activated Receptor agonists | Descriptor: | 2-[(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H-INDOL-4-YL)OXY]-2-METHYLPROPANOIC ACID, Peroxisome proliferator-activated receptor gamma | Authors: | Peng, Y.H, Lu, I.L, Mahindroo, N, Lin, C.H, Hsieh, H.P, Wu, S.Y. | Deposit date: | 2006-08-01 | Release date: | 2007-08-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Structural basis for the structure-activity relationships of peroxisome proliferator-activated receptor agonists J.Med.Chem., 49, 2006
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2HWQ
| Structural basis for the structure-activity relationships of Peroxisome Proliferator-Activated Receptor agonists | Descriptor: | Peroxisome proliferator-activated receptor gamma, [(1-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPYL}-1H-INDOL-5-YL)OXY]ACETIC ACID | Authors: | Peng, Y.H, Lu, I.L, Mahindroo, N, Lin, C.H, Hsieh, H.P, Wu, S.Y. | Deposit date: | 2006-08-01 | Release date: | 2007-08-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Structural basis for the structure-activity relationships of peroxisome proliferator-activated receptor agonists J.Med.Chem., 49, 2006
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7EHJ
| human MTHFD2 in complex with compound 21, cofactor and phosphate. | Descriptor: | (2S)-2-[[4-[(4-azanyl-6-oxidanyl-pyrimidin-5-yl)carbamoylamino]phenyl]carbonylamino]pentanedioic acid, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial, ... | Authors: | Lee, L.C, Peng, Y.H, Wu, S.Y. | Deposit date: | 2021-03-29 | Release date: | 2021-08-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Xanthine Derivatives Reveal an Allosteric Binding Site in Methylenetetrahydrofolate Dehydrogenase 2 (MTHFD2). J.Med.Chem., 64, 2021
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7EHN
| Human MTHFD2 in complex with compound 21 and 9 | Descriptor: | (2S)-2-[[4-[(4-azanyl-6-oxidanyl-pyrimidin-5-yl)carbamoylamino]phenyl]carbonylamino]pentanedioic acid, 3-[4-[[1-[(4-chloranyl-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]-6-methyl-pyrimidin-2-yl]propanoic acid, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ... | Authors: | Lee, L.C, Peng, Y.H, Wu, S.Y. | Deposit date: | 2021-03-30 | Release date: | 2021-08-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Xanthine Derivatives Reveal an Allosteric Binding Site in Methylenetetrahydrofolate Dehydrogenase 2 (MTHFD2). J.Med.Chem., 64, 2021
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7EHM
| Human MTHFD2 in complex with compound 21 and 15 | Descriptor: | (2S)-2-[[4-[(4-azanyl-6-oxidanyl-pyrimidin-5-yl)carbamoylamino]phenyl]carbonylamino]pentanedioic acid, (2S)-2-[[4-[[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]phenyl]carbonylamino]pentanedioic acid, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ... | Authors: | Lee, L.C, Peng, Y.H, Wu, S.Y. | Deposit date: | 2021-03-30 | Release date: | 2021-08-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Xanthine Derivatives Reveal an Allosteric Binding Site in Methylenetetrahydrofolate Dehydrogenase 2 (MTHFD2). J.Med.Chem., 64, 2021
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7EHV
| Human MTHFD2 in complex with compound 21 and 3 | Descriptor: | (2S)-2-[[4-[(4-azanyl-6-oxidanyl-pyrimidin-5-yl)carbamoylamino]phenyl]carbonylamino]pentanedioic acid, 1-(3,4-dichlorobenzyl)-8-(((1R,4R)-4-hydroxycyclohexyl)amino)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione, Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, ... | Authors: | Lee, L.C, Peng, Y.H, Wu, S.Y. | Deposit date: | 2021-03-30 | Release date: | 2021-08-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Xanthine Derivatives Reveal an Allosteric Binding Site in Methylenetetrahydrofolate Dehydrogenase 2 (MTHFD2). J.Med.Chem., 64, 2021
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1B0O
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7VCM
| crystal structure of GINKO1 | Descriptor: | Green fluorescent protein,Potassium binding protein Kbp,Green fluorescent protein, POTASSIUM ION | Authors: | Wen, Y, Campbell, R.E, Lemieux, M.J. | Deposit date: | 2021-09-03 | Release date: | 2022-07-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A sensitive and specific genetically-encoded potassium ion biosensor for in vivo applications across the tree of life. Plos Biol., 20, 2022
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4JQ7
| Crystal structure of EGFR kinase domain in complex with compound 2a | Descriptor: | (2S)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol, Epidermal growth factor receptor | Authors: | Peng, Y.H, Wu, J.S. | Deposit date: | 2013-03-20 | Release date: | 2013-06-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Protein Kinase Inhibitor Design by Targeting the Asp-Phe-Gly (DFG) Motif: The Role of the DFG Motif in the Design of Epidermal Growth Factor Receptor Inhibitors J.Med.Chem., 56, 2013
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4JRV
| Crystal structure of EGFR kinase domain in complex with compound 4c | Descriptor: | 4-(dimethylamino)-N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]butanamide, Epidermal growth factor receptor | Authors: | Peng, Y.H, Wu, J.S. | Deposit date: | 2013-03-22 | Release date: | 2013-06-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Protein Kinase Inhibitor Design by Targeting the Asp-Phe-Gly (DFG) Motif: The Role of the DFG Motif in the Design of Epidermal Growth Factor Receptor Inhibitors J.Med.Chem., 56, 2013
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4JQ8
| Crystal structure of EGFR kinase domain in complex with compound 4b | Descriptor: | Epidermal growth factor receptor, N-[3-(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl]-N~3~,N~3~-dimethyl-beta-alaninamide | Authors: | Peng, Y.H, Wu, J.S. | Deposit date: | 2013-03-20 | Release date: | 2013-06-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | Protein Kinase Inhibitor Design by Targeting the Asp-Phe-Gly (DFG) Motif: The Role of the DFG Motif in the Design of Epidermal Growth Factor Receptor Inhibitors J.Med.Chem., 56, 2013
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