6D4W
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![BU of 6d4w by Molmil](/molmil-images/mine/6d4w) | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 35 (VCC620637) | 分子名称: | 2-(4-fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | 著者 | Ascher, D.B, Pacitto, A, Blundell, T.L. | 登録日 | 2018-04-18 | 公開日 | 2019-05-01 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH. Eur.J.Med.Chem., 174, 2019
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6DVZ
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6D4T
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![BU of 6d4t by Molmil](/molmil-images/mine/6d4t) | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 45 (VCC117054) | 分子名称: | (2S)-N-(2H-1,3-benzodioxol-5-yl)-4-[(isoquinolin-5-yl)sulfonyl]-2-methylpiperazine-1-carboxamide, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | 著者 | Ascher, D.B, Pacitto, A, Blundell, T.L. | 登録日 | 2018-04-18 | 公開日 | 2019-05-01 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH. Eur.J.Med.Chem., 174, 2019
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6D6T
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![BU of 6d6t by Molmil](/molmil-images/mine/6d6t) | Human GABA-A receptor alpha1-beta2-gamma2 subtype in complex with GABA and flumazenil, conformation B | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL HEMISUCCINATE, GAMMA-AMINO-BUTANOIC ACID, ... | 著者 | Zhu, S, Noviello, C.M, Teng, J, Walsh Jr, R.M, Kim, J.J, Hibbs, R.E. | 登録日 | 2018-04-22 | 公開日 | 2018-06-27 | 最終更新日 | 2023-11-15 | 実験手法 | ELECTRON MICROSCOPY (3.86 Å) | 主引用文献 | Structure of a human synaptic GABAAreceptor. Nature, 559, 2018
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6DI3
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![BU of 6di3 by Molmil](/molmil-images/mine/6di3) | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND | 分子名称: | 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide, Tyrosine-protein kinase BTK | 著者 | GARDBERG, A. | 登録日 | 2018-05-22 | 公開日 | 2018-09-05 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit. Bioorg. Med. Chem. Lett., 28, 2018
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6DE7
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6DRG
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![BU of 6drg by Molmil](/molmil-images/mine/6drg) | NMR solution structure of wild type hFABP1 with GW7647 | 分子名称: | 2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid, Fatty acid-binding protein, liver | 著者 | Scanlon, M.J, Mohanty, B, Doak, B.C, Patil, R. | 登録日 | 2018-06-11 | 公開日 | 2018-12-26 | 最終更新日 | 2024-05-01 | 実験手法 | SOLUTION NMR | 主引用文献 | A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor alpha agonists. J. Biol. Chem., 294, 2019
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6DI9
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![BU of 6di9 by Molmil](/molmil-images/mine/6di9) | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR | 分子名称: | 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-{[4-(tert-butylcarbamoyl)phenyl]amino}pyridine-3-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | 著者 | GARDBERG, A. | 登録日 | 2018-05-23 | 公開日 | 2018-09-05 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit. Bioorg. Med. Chem. Lett., 28, 2018
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6D4S
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![BU of 6d4s by Molmil](/molmil-images/mine/6d4s) | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 37 (VCC670597) | 分子名称: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, N-(2,3-dichlorophenyl)-4-[(isoquinolin-5-yl)sulfonyl]piperazine-1-carboxamide | 著者 | Ascher, D.B, Pacitto, A, Blundell, T.L. | 登録日 | 2018-04-18 | 公開日 | 2019-05-01 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | 主引用文献 | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH. Eur.J.Med.Chem., 174, 2019
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6DO6
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![BU of 6do6 by Molmil](/molmil-images/mine/6do6) | NMR solution structure of wild type apo hFABP1 at 308 K | 分子名称: | Fatty acid-binding protein, liver | 著者 | Scanlon, M.J, Mohanty, B, Doak, B.C, Patil, R. | 登録日 | 2018-06-09 | 公開日 | 2018-12-26 | 最終更新日 | 2024-05-01 | 実験手法 | SOLUTION NMR | 主引用文献 | A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor alpha agonists. J. Biol. Chem., 294, 2019
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6DBP
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6D4O
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![BU of 6d4o by Molmil](/molmil-images/mine/6d4o) | Eubacterium eligens beta-glucuronidase bound to an amoxapine-glucuronide conjugate | 分子名称: | (5aR,9aR)-2-chloro-11-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5a,6,9,9a-tetrahydrodibenzo[b,f][1,4]oxazepine, Beta-glucuronidase, CHLORIDE ION, ... | 著者 | Pellock, S.J, Walton, W.G, Redinbo, M.R. | 登録日 | 2018-04-18 | 公開日 | 2018-07-25 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Gut Microbial beta-Glucuronidase Inhibition via Catalytic Cycle Interception. ACS Cent Sci, 4, 2018
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6DE4
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![BU of 6de4 by Molmil](/molmil-images/mine/6de4) | Homo sapiens dihydrofolate reductase complexed with beta-NADPH and 3'-[(2R)-4-(2,4-diamino-6-ethylphenyl)but-3-yn-2-yl]-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid | 分子名称: | 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid, CALCIUM ION, CHLORIDE ION, ... | 著者 | Hajian, B, Wright, D. | 登録日 | 2018-05-11 | 公開日 | 2018-05-23 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.411 Å) | 主引用文献 | Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents. Cell Chem Biol, 26, 2019
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6DI5
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![BU of 6di5 by Molmil](/molmil-images/mine/6di5) | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR | 分子名称: | 2-(4-phenoxyphenoxy)-6-[(1S,4S)-5-propanoyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | 著者 | Gardberg, A. | 登録日 | 2018-05-22 | 公開日 | 2018-09-05 | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | 主引用文献 | Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit. Bioorg. Med. Chem. Lett., 28, 2018
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6DDS
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![BU of 6dds by Molmil](/molmil-images/mine/6dds) | Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta-NADPH and 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid | 分子名称: | 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid, ACETATE ION, Dihydrofolate reductase, ... | 著者 | Hajian, B, Wright, D, Scocchera, E. | 登録日 | 2018-05-10 | 公開日 | 2018-05-23 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents. Cell Chem Biol, 26, 2019
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6D4Q
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![BU of 6d4q by Molmil](/molmil-images/mine/6d4q) | M. thermoresistible GuaB2 delta-CBS in complex with inhibitor Compound 14 (VCC900455) | 分子名称: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, cycloheptyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone | 著者 | Ascher, D.B, Pacitto, A, Blundell, T.L. | 登録日 | 2018-04-18 | 公開日 | 2019-05-01 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | 主引用文献 | Synthesis and Structure-Activity relationship of 1-(5-isoquinolinesulfonyl)piperazine analogues as inhibitors of Mycobacterium tuberculosis IMPDH. Eur.J.Med.Chem., 174, 2019
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6DDW
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![BU of 6ddw by Molmil](/molmil-images/mine/6ddw) | Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta-NADPH and N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid | 分子名称: | Dihydrofolate reductase, GLYCEROL, N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-2-hydroxybenzene-1-carbonyl)-L-glutamic acid, ... | 著者 | Hajian, B, Scocchera, E, Wright, D. | 登録日 | 2018-05-10 | 公開日 | 2018-05-23 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Drugging the Folate Pathway in Mycobacterium tuberculosis: The Role of Multi-targeting Agents. Cell Chem Biol, 26, 2019
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6DO7
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![BU of 6do7 by Molmil](/molmil-images/mine/6do7) | NMR solution structure of wild type hFABP1 with GW7647 | 分子名称: | Fatty acid-binding protein, liver | 著者 | Scanlon, M.J, Mohanty, B, Doak, B.C, Patil, R. | 登録日 | 2018-06-09 | 公開日 | 2019-01-02 | 最終更新日 | 2024-05-01 | 実験手法 | SOLUTION NMR | 主引用文献 | A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor alpha agonists. J. Biol. Chem., 294, 2019
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6DVY
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6DUK
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![BU of 6duk by Molmil](/molmil-images/mine/6duk) | EGFR with an allosteric inhibitor | 分子名称: | (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{1-oxo-6-[4-(piperazin-1-yl)phenyl]-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ... | 著者 | Park, E, Eck, M.J. | 登録日 | 2018-06-21 | 公開日 | 2019-06-05 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Single and Dual Targeting of Mutant EGFR with an Allosteric Inhibitor. Cancer Discov, 9, 2019
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6MC1
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![BU of 6mc1 by Molmil](/molmil-images/mine/6mc1) | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-(methylthio)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | 分子名称: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one, ACETATE ION, ... | 著者 | Gannam, Z.T.K, Anderson, K.S, Bennett, A.M, Lolis, E. | 登録日 | 2018-08-30 | 公開日 | 2020-08-19 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | An allosteric site on MKP5 reveals a strategy for small-molecule inhibition. Sci.Signal., 13, 2020
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6N9P
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8V9M
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![BU of 8v9m by Molmil](/molmil-images/mine/8v9m) | Human Ornithine Aminotransferase cocrystallized with its inhibitor, (R)-3-amino-5,5-difluorocyclohex-1-ene-1-carboxylic acid. | 分子名称: | 3-fluoro-5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]benzoic acid, GLYCEROL, Ornithine aminotransferase, ... | 著者 | Vargas, A.L, Devitt, A, Kaley, N, Silverman, R, Liu, D. | 登録日 | 2023-12-08 | 公開日 | 2024-05-08 | 最終更新日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | 主引用文献 | Design, Synthesis, and Mechanistic Studies of ( R )-3-Amino-5,5-difluorocyclohex-1-ene-1-carboxylic Acid as an Inactivator of Human Ornithine Aminotransferase. Acs Chem.Biol., 19, 2024
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7LM2
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![BU of 7lm2 by Molmil](/molmil-images/mine/7lm2) | HUMAN PI3KDELTA IN COMPLEX WITH COMPOUND 3C | 分子名称: | 1,2-ETHANEDIOL, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ... | 著者 | Lesburg, C.A, Augustin, M. | 登録日 | 2021-02-05 | 公開日 | 2021-04-21 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.79 Å) | 主引用文献 | Projected Dose Optimization of Amino- and Hydroxypyrrolidine Purine PI3K delta Immunomodulators. J.Med.Chem., 64, 2021
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7M8I
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![BU of 7m8i by Molmil](/molmil-images/mine/7m8i) | Human CYP11B2 and human adrenodoxin in complex with fadrozole | 分子名称: | 4-[(5R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile, Adrenodoxin, Cytochrome P450 11B2, ... | 著者 | Scott, E.E, Brixius-Anderko, S. | 登録日 | 2021-03-29 | 公開日 | 2021-05-26 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.94 Å) | 主引用文献 | Structural and functional insights into aldosterone synthase interaction with its redox partner protein adrenodoxin. J.Biol.Chem., 296, 2021
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