4M5L
| The Identification, Analysis and Structure-Based Development of Novel Inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-amino-8-{[2-(2-methylphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one, CALCIUM ION, ... | Authors: | Yun, M, Hoagland, D, Kumar, G, Waddell, B, Rock, C.O, Lee, R.E, White, S.W. | Deposit date: | 2013-08-08 | Release date: | 2014-04-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.094 Å) | Cite: | The identification, analysis and structure-based development of novel inhibitors of 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase. Bioorg.Med.Chem., 22, 2014
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6PE6
| PANK3 complex structure with compound PZ-3022 | Descriptor: | 6-{4-[(4-cyclopropylphenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2019-06-20 | Release date: | 2020-12-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Pantothenate kinase activation relieves coenzyme A sequestration and improves mitochondrial function in mice with propionic acidemia. Sci Transl Med, 13, 2021
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7LZ8
| Tubulin-RB3_SLD-TTL in complex with compound 5t | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[2-(ethylamino)pyrido[3,2-d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one, CALCIUM ION, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2021-03-09 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.92 Å) | Cite: | X-ray Crystallography-Guided Design, Antitumor Efficacy, and QSAR Analysis of Metabolically Stable Cyclopenta-Pyrimidinyl Dihydroquinoxalinone as a Potent Tubulin Polymerization Inhibitor. J.Med.Chem., 64, 2021
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7LZ7
| Tubulin-RB3_SLD-TTL in complex with compound 5k | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one, CALCIUM ION, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2021-03-09 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | X-ray Crystallography-Guided Design, Antitumor Efficacy, and QSAR Analysis of Metabolically Stable Cyclopenta-Pyrimidinyl Dihydroquinoxalinone as a Potent Tubulin Polymerization Inhibitor. J.Med.Chem., 64, 2021
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5KQD
| PANK3:Palmitoyl-CoA complex | Descriptor: | Palmitoyl-CoA, Pantothenate kinase 3, SULFATE ION | Authors: | White, S.W, Yun, M. | Deposit date: | 2016-07-06 | Release date: | 2016-08-31 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Allosteric Regulation of Mammalian Pantothenate Kinase. J.Biol.Chem., 291, 2016
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5KPR
| PANK3-AMPPNP-Pantothenate complex | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, PANTOTHENOIC ACID, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2016-07-05 | Release date: | 2016-08-31 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.827 Å) | Cite: | Allosteric Regulation of Mammalian Pantothenate Kinase. J.Biol.Chem., 291, 2016
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5KPT
| PANK3-AMPPNP complex | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2016-07-05 | Release date: | 2016-08-31 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.301 Å) | Cite: | Allosteric Regulation of Mammalian Pantothenate Kinase. J.Biol.Chem., 291, 2016
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5KQ8
| PANK3-AMPPN complex | Descriptor: | 1,2-ETHANEDIOL, AMP PHOSPHORAMIDATE, MAGNESIUM ION, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2016-07-05 | Release date: | 2016-08-31 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.002 Å) | Cite: | Allosteric Regulation of Mammalian Pantothenate Kinase. J.Biol.Chem., 291, 2016
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5KPZ
| PANK3-ADP-PhosphoPantothenate complex | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2016-07-05 | Release date: | 2016-08-31 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Allosteric Regulation of Mammalian Pantothenate Kinase. J.Biol.Chem., 291, 2016
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3H23
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3H2E
| Structural Studies of Pterin-Based Inhibitors of Dihydropteroate Synthase | Descriptor: | 1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropteridine-6-carbaldehyde, Dihydropteroate synthase, SULFATE ION | Authors: | Yun, M.-K, White, S.W. | Deposit date: | 2009-04-14 | Release date: | 2009-12-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural studies of pterin-based inhibitors of dihydropteroate synthase. J.Med.Chem., 53, 2010
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3H21
| Structural Studies of Pterin-Based Inhibitors of Dihydropteroate Synthase | Descriptor: | (2R)-2-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid, Dihydropteroate synthase, SULFATE ION | Authors: | Yun, M.-K, White, S.W. | Deposit date: | 2009-04-14 | Release date: | 2009-12-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Structural studies of pterin-based inhibitors of dihydropteroate synthase. J.Med.Chem., 53, 2010
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3H2C
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3H2N
| Structural Studies of Pterin-Based Inhibitors of Dihydropteroate Synthase | Descriptor: | (6R)-2-amino-6-methyl-5,6,7,8-tetrahydropteridin-4(3H)-one, Dihydropteroate synthase, SULFATE ION | Authors: | Yun, M.-K, White, S.W. | Deposit date: | 2009-04-14 | Release date: | 2009-12-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural studies of pterin-based inhibitors of dihydropteroate synthase. J.Med.Chem., 53, 2010
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3H2A
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3H24
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3H2M
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8DIQ
| Tubulin-RB3_SLD-TTL in complex with SB226 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[2-(ethylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one, CALCIUM ION, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2022-06-29 | Release date: | 2023-01-18 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.395 Å) | Cite: | SB226, an inhibitor of tubulin polymerization, inhibits paclitaxel-resistant melanoma growth and spontaneous metastasis. Cancer Lett., 555, 2022
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3H26
| Structural Studies of Pterin-Based Inhibitors of Dihydropteroate Synthase | Descriptor: | 2-amino-8-methyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxylic acid, Dihydropteroate synthase, SULFATE ION | Authors: | Yun, M.-K, White, S.W. | Deposit date: | 2009-04-14 | Release date: | 2009-12-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural studies of pterin-based inhibitors of dihydropteroate synthase. J.Med.Chem., 53, 2010
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3H2F
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3H22
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3H2O
| Structural Studies of Pterin-Based Inhibitors of Dihydropteroate Synthase | Descriptor: | 4-{[2-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)ethyl]amino}benzoic acid, Dihydropteroate synthase, SULFATE ION | Authors: | Yun, M.-K, White, S.W. | Deposit date: | 2009-04-14 | Release date: | 2009-12-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural studies of pterin-based inhibitors of dihydropteroate synthase. J.Med.Chem., 53, 2010
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3MK6
| Substrate and Inhibitor Binding to Pank | Descriptor: | ACETYL COENZYME *A, GLYCEROL, Pantothenate kinase 3 | Authors: | Yun, M.-K, White, S.W. | Deposit date: | 2010-04-14 | Release date: | 2010-09-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Modulation of Pantothenate Kinase 3 Activity by Small Molecules that Interact with the Substrate/Allosteric Regulatory Domain. Chem.Biol., 17, 2010
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7JM5
| Crystal structure of KDM4B in complex with QC6352 | Descriptor: | 3-[({(1R)-6-[methyl(phenyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl}methyl)amino]pyridine-4-carboxylic acid, Lysine-specific demethylase 4B, NICKEL (II) ION, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2020-07-31 | Release date: | 2022-02-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Targeting KDM4 for treating PAX3-FOXO1-driven alveolar rhabdomyosarcoma. Sci Transl Med, 14, 2022
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6X1E
| Tubulin-RB3_SLD-TTL in complex with compound 5l | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one, CALCIUM ION, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2020-05-18 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | X-ray Crystallography-Guided Design, Antitumor Efficacy, and QSAR Analysis of Metabolically Stable Cyclopenta-Pyrimidinyl Dihydroquinoxalinone as a Potent Tubulin Polymerization Inhibitor. J.Med.Chem., 64, 2021
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