4M5J
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![BU of 4m5j by Molmil](/molmil-images/mine/4m5j) | 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-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one, CHLORIDE 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 (1.696 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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6DDI
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![BU of 6ddi by Molmil](/molmil-images/mine/6ddi) | Crystal Structure of the human BRD2 BD1 bromodomain in complex with a Tetrahydroquinoline analogue | Descriptor: | 1,2-ETHANEDIOL, 4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile, Bromodomain-containing protein 2, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2018-05-10 | Release date: | 2019-11-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Bromodomain-Selective BET Inhibitors Are Potent Antitumor Agents against MYC-Driven Pediatric Cancer. Cancer Res., 80, 2020
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6DDJ
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![BU of 6ddj by Molmil](/molmil-images/mine/6ddj) | Crystal Structure of the human BRD2 BD2 bromodimain in complex with a Tetrahydroquinoline analogue | Descriptor: | 1,2-ETHANEDIOL, 4-{[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-3-yl)-1,2,3,4-tetrahydroquinolin-4-yl]amino}benzonitrile, Bromodomain-containing protein 2 | Authors: | White, S.W, Yun, M. | Deposit date: | 2018-05-10 | Release date: | 2019-11-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Bromodomain-Selective BET Inhibitors Are Potent Antitumor Agents against MYC-Driven Pediatric Cancer. Cancer Res., 80, 2020
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6XER
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![BU of 6xer by Molmil](/molmil-images/mine/6xer) | Tubulin-RB3_SLD in complex with colchicine | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2020-06-13 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Design, Synthesis, and Biological Evaluation of Stable Colchicine-Binding Site Tubulin Inhibitors 6-Aryl-2-benzoyl-pyridines as Potential Anticancer Agents. J.Med.Chem., 64, 2021
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6XET
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![BU of 6xet by Molmil](/molmil-images/mine/6xet) | Tubulin-RB3_SLD in complex with compound 60c | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2020-06-13 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Design, Synthesis, and Biological Evaluation of Stable Colchicine-Binding Site Tubulin Inhibitors 6-Aryl-2-benzoyl-pyridines as Potential Anticancer Agents. J.Med.Chem., 64, 2021
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6XES
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![BU of 6xes by Molmil](/molmil-images/mine/6xes) | Tubulin-RB3_SLD in complex with compound 40a | Descriptor: | DIMETHYL SULFOXIDE, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2020-06-13 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Design, Synthesis, and Biological Evaluation of Stable Colchicine-Binding Site Tubulin Inhibitors 6-Aryl-2-benzoyl-pyridines as Potential Anticancer Agents. J.Med.Chem., 64, 2021
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6X1C
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![BU of 6x1c by Molmil](/molmil-images/mine/6x1c) | Tubulin-RB3_SLD-TTL in complex with compound 5j | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(2-chlorofuro[3,2-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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6X1F
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![BU of 6x1f by Molmil](/molmil-images/mine/6x1f) | Tubulin-RB3_SLD-TTL in complex with compound 5m | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 7-methoxy-4-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-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 (2.7 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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6X1E
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![BU of 6x1e by Molmil](/molmil-images/mine/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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6WWB
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![BU of 6wwb by Molmil](/molmil-images/mine/6wwb) | Crystal Structure of the second bromodomain of human BRD2 in complex with the compound 3b | Descriptor: | 1,2-ETHANEDIOL, 2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-((1-(4-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetamido)butyl)-1H-1,2,3-triazol-4-yl)methyl)acetamide, Bromodomain-containing protein 2 | Authors: | White, S.W, Yun, M. | Deposit date: | 2020-05-08 | Release date: | 2021-11-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Phenyl-Glutarimides: Alternative Cereblon Binders for the Design of PROTACs. Angew.Chem.Int.Ed.Engl., 60, 2021
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6X4L
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![BU of 6x4l by Molmil](/molmil-images/mine/6x4l) | PANK3 complex structure with compound PZ-3565 | Descriptor: | 1,2-ETHANEDIOL, 1-[4-(5-chloropyrazin-2-yl)piperazin-1-yl]-2-[4-(propan-2-yl)phenyl]ethan-1-one, CHLORIDE ION, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2020-05-22 | Release date: | 2021-11-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators. Bioorg.Med.Chem., 52, 2021
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6X4K
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![BU of 6x4k by Molmil](/molmil-images/mine/6x4k) | PANK3 complex structure with compound PZ-2890 | Descriptor: | 1,2-ETHANEDIOL, 4-(6-cyanopyridazin-3-yl)-N-[4-(propan-2-yl)phenyl]-3,4-dihydropyrazine-1(2H)-carboxamide, CHLORIDE ION, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2020-05-22 | Release date: | 2021-11-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators. Bioorg.Med.Chem., 52, 2021
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6X4J
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![BU of 6x4j by Molmil](/molmil-images/mine/6x4j) | PANK3 complex structure with compound PZ-2863 | Descriptor: | 1,2-ETHANEDIOL, 6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridine-3-carbonitrile, MAGNESIUM ION, ... | Authors: | White, S.W, Yun, M. | Deposit date: | 2020-05-22 | Release date: | 2021-11-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators. Bioorg.Med.Chem., 52, 2021
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6PE6
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![BU of 6pe6 by Molmil](/molmil-images/mine/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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3MK6
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![BU of 3mk6 by Molmil](/molmil-images/mine/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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5KQD
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![BU of 5kqd by Molmil](/molmil-images/mine/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
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![BU of 5kpr by Molmil](/molmil-images/mine/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
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![BU of 5kpt by Molmil](/molmil-images/mine/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
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![BU of 5kq8 by Molmil](/molmil-images/mine/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
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![BU of 5kpz by Molmil](/molmil-images/mine/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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7JM5
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![BU of 7jm5 by Molmil](/molmil-images/mine/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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8DIQ
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![BU of 8diq by Molmil](/molmil-images/mine/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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7LZ7
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![BU of 7lz7 by Molmil](/molmil-images/mine/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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7LZ8
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![BU of 7lz8 by Molmil](/molmil-images/mine/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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8GHI
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![BU of 8ghi by Molmil](/molmil-images/mine/8ghi) | |