8JBN
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![BU of 8jbn by Molmil](/molmil-images/mine/8jbn) | Vascular endothelial protein tyrosine phosphatase in complex with Cpd-1 | 分子名称: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-(1~{H}-indol-3-yl)-1,2-oxazole-3-carboxylic acid, ... | 著者 | Orita, T, Furuzono, T, Doi, S, Adachi, T. | 登録日 | 2023-05-09 | 公開日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Fragment-Based Discovery of Novel VE-PTP Inhibitors Using Orthogonal Biophysical Techniques. Biochemistry, 62, 2023
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8JBY
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![BU of 8jby by Molmil](/molmil-images/mine/8jby) | Vascular endothelial protein tyrosine phosphatase in complex with Cpd-2 | 分子名称: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(hydroxymethyl)-5-(1-methylindol-3-yl)-1,2-oxazole-3-carboxylic acid, ... | 著者 | Orita, T, Furuzono, T, Doi, S, Adachi, T. | 登録日 | 2023-05-10 | 公開日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Fragment-Based Discovery of Novel VE-PTP Inhibitors Using Orthogonal Biophysical Techniques. Biochemistry, 62, 2023
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7VBU
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![BU of 7vbu by Molmil](/molmil-images/mine/7vbu) | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 5 | 分子名称: | 8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole, ACETATE ION, CHLORIDE ION, ... | 著者 | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | 登録日 | 2021-09-01 | 公開日 | 2022-02-16 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | 主引用文献 | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors. Bioorg.Med.Chem., 52, 2021
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7VBX
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![BU of 7vbx by Molmil](/molmil-images/mine/7vbx) | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 20 | 分子名称: | (3~{S})-3-[5-(8-cyclopropyl-2-methyl-9~{H}-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-~{N}-[(1~{R})-1-phenylethyl]pentanamide, ACETATE ION, CHLORIDE ION, ... | 著者 | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | 登録日 | 2021-09-01 | 公開日 | 2022-02-16 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors. Bioorg.Med.Chem., 52, 2021
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7VBV
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![BU of 7vbv by Molmil](/molmil-images/mine/7vbv) | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 7 | 分子名称: | ACETATE ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | 著者 | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | 登録日 | 2021-09-01 | 公開日 | 2022-02-16 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | 主引用文献 | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors. Bioorg.Med.Chem., 52, 2021
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7EAT
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![BU of 7eat by Molmil](/molmil-images/mine/7eat) | Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 1 | 分子名称: | 1,3-dihydro-2H-indol-2-one, SULFATE ION, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, ... | 著者 | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | 登録日 | 2021-03-08 | 公開日 | 2021-08-04 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
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7EBG
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![BU of 7ebg by Molmil](/molmil-images/mine/7ebg) | Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 7 | 分子名称: | 3,3-dimethyl-7-(methylamino)-1H-indol-2-one, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | 著者 | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | 登録日 | 2021-03-09 | 公開日 | 2021-08-04 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
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7EBB
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![BU of 7ebb by Molmil](/molmil-images/mine/7ebb) | Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 2 | 分子名称: | 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | 著者 | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | 登録日 | 2021-03-09 | 公開日 | 2021-08-04 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
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7EA0
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![BU of 7ea0 by Molmil](/molmil-images/mine/7ea0) | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 1 | 分子名称: | 1,3-dihydro-2H-indol-2-one, ACETATE ION, CHLORIDE ION, ... | 著者 | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | 登録日 | 2021-03-05 | 公開日 | 2021-08-04 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | 主引用文献 | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
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7EBH
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![BU of 7ebh by Molmil](/molmil-images/mine/7ebh) | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 13 | 分子名称: | 5-bromanyl-2-methyl-6-propyl-7H-pyrrolo[2,3-d]pyrimidine, ACETATE ION, CHLORIDE ION, ... | 著者 | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | 登録日 | 2021-03-09 | 公開日 | 2021-08-04 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
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7EAS
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![BU of 7eas by Molmil](/molmil-images/mine/7eas) | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 2 | 分子名称: | 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile, ACETATE ION, CHLORIDE ION, ... | 著者 | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | 登録日 | 2021-03-08 | 公開日 | 2021-08-04 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
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8ZM1
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![BU of 8zm1 by Molmil](/molmil-images/mine/8zm1) | Structure of human pyruvate dehydrogenase kinase 2 complexed with compound 6 | 分子名称: | (5~{R})-5-propan-2-ylindeno[1,2-b]pyridin-5-ol, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | 著者 | Akai, S, Orita, T, Nomura, A, Adachi, T. | 登録日 | 2024-05-22 | 公開日 | 2024-06-19 | 最終更新日 | 2024-07-03 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Design and synthesis of novel fluorene derivatives as inhibitors of pyruvate dehydrogenase kinase. Bioorg.Med.Chem.Lett., 109, 2024
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8ZM2
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![BU of 8zm2 by Molmil](/molmil-images/mine/8zm2) | Structure of human pyruvate dehydrogenase kinase 2 complexed with compound 16 | 分子名称: | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, methyl (9~{R})-9-oxidanyl-9-(trifluoromethyl)fluorene-4-carboxylate | 著者 | Akai, S, Orita, T, Nomura, A, Adachi, T. | 登録日 | 2024-05-22 | 公開日 | 2024-06-19 | 最終更新日 | 2024-07-03 | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | 主引用文献 | Design and synthesis of novel fluorene derivatives as inhibitors of pyruvate dehydrogenase kinase. Bioorg.Med.Chem.Lett., 109, 2024
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8WSM
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![BU of 8wsm by Molmil](/molmil-images/mine/8wsm) | NLRP3 NACHT domain in complex with compound 32 | 分子名称: | 2-[[2-methyl-5-(trifluoromethyl)phenyl]amino]-~{N}-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | 著者 | Akai, S, Orita, T, Adachi, T. | 登録日 | 2023-10-17 | 公開日 | 2023-11-22 | 最終更新日 | 2024-01-03 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Discovery of Novel NLRP3 Inflammasome Inhibitors Composed of an Oxazole Scaffold Bearing an Acylsulfamide. Acs Med.Chem.Lett., 14, 2023
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8ZH4
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![BU of 8zh4 by Molmil](/molmil-images/mine/8zh4) | HIV-1 integrase core domain in complex with compound 5 | 分子名称: | (2~{S})-2-(4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl)-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, Integrase, SULFATE ION, ... | 著者 | Furuzono, T, Orita, T, Nomura, A, Adachi, T. | 登録日 | 2024-05-10 | 公開日 | 2024-07-10 | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | 主引用文献 | Design and synthesis of novel and potent allosteric HIV-1 integrase inhibitors with a spirocyclic moiety. Bioorg.Med.Chem.Lett., 2024
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8ZHA
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![BU of 8zha by Molmil](/molmil-images/mine/8zha) | HIV-1 integrase core domain in complex with compound 15 | 分子名称: | (2~{S})-2-[7-(cycloheptylcarbamoyl)-4',5-dimethyl-spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, Integrase, SULFATE ION, ... | 著者 | Furuzono, T, Orita, T, Nomura, A, Adachi, T. | 登録日 | 2024-05-10 | 公開日 | 2024-07-10 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Design and synthesis of novel and potent allosteric HIV-1 integrase inhibitors with a spirocyclic moiety. Bioorg.Med.Chem.Lett., 2024
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1BJ3
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![BU of 1bj3 by Molmil](/molmil-images/mine/1bj3) | CRYSTAL STRUCTURE OF COAGULATION FACTOR IX-BINDING PROTEIN (IX-BP) FROM VENOM OF HABU SNAKE WITH A HETERODIMER OF C-TYPE LECTIN DOMAINS | 分子名称: | CALCIUM ION, PROTEIN (COAGULATION FACTOR IX-BINDING PROTEIN A), PROTEIN (COAGULATION FACTOR IX-BINDING PROTEIN B) | 著者 | Mizuno, H, Fujimoto, Z, Koizumi, M, Kano, H, Atoda, H, Morita, T. | 登録日 | 1998-07-02 | 公開日 | 1999-08-16 | 最終更新日 | 2017-10-04 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Crystal structure of coagulation factor IX-binding protein from habu snake venom at 2.6 A: implication of central loop swapping based on deletion in the linker region. J.Mol.Biol., 289, 1999
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1J2L
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![BU of 1j2l by Molmil](/molmil-images/mine/1j2l) | Crystal structure of the disintegrin, trimestatin | 分子名称: | Disintegrin triflavin, SULFATE ION | 著者 | Fujii, Y, Okuda, D, Fujimoto, Z, Morita, T, Mizuno, H. | 登録日 | 2003-01-06 | 公開日 | 2003-10-07 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Crystal Structure of Trimestatin, a Disintegrin Containing a Cell Adhesion Recognition Motif RGD J.Mol.Biol., 332, 2003
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1WVR
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![BU of 1wvr by Molmil](/molmil-images/mine/1wvr) | Crystal Structure of a CRISP family Ca-channel blocker derived from snake venom | 分子名称: | CADMIUM ION, Triflin | 著者 | Shikamoto, Y, Suto, K, Yamazaki, Y, Morita, T, Mizuno, H. | 登録日 | 2004-12-24 | 公開日 | 2005-07-05 | 最終更新日 | 2017-10-11 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Crystal structure of a CRISP family Ca2+ -channel blocker derived from snake venom. J.Mol.Biol., 350, 2005
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1J35
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![BU of 1j35 by Molmil](/molmil-images/mine/1j35) | Crystal Structure of Ca(II)-bound Gla Domain of Factor IX Complexed with Binding Protein | 分子名称: | CALCIUM ION, Coagulation factor IX, Coagulation factor IX-binding protein B chain, ... | 著者 | Shikamoto, Y, Morita, T, Fujimoto, Z, Mizuno, H. | 登録日 | 2003-01-20 | 公開日 | 2003-07-08 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Crystal Structure of Mg2+- and Ca2+-bound Gla Domain of Factor IX Complexed with Binding Protein J.Biol.Chem., 278, 2003
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1J34
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![BU of 1j34 by Molmil](/molmil-images/mine/1j34) | Crystal Structure of Mg(II)-and Ca(II)-bound Gla Domain of Factor IX Complexed with Binding Protein | 分子名称: | CALCIUM ION, Coagulation factor IX, MAGNESIUM ION, ... | 著者 | Shikamoto, Y, Morita, T, Fujimoto, Z, Mizuno, H. | 登録日 | 2003-01-20 | 公開日 | 2003-07-08 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Crystal Structure of Mg2+- and Ca2+-bound Gla Domain of Factor IX Complexed with Binding Protein J.Biol.Chem., 278, 2003
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3CW4
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![BU of 3cw4 by Molmil](/molmil-images/mine/3cw4) | Large c-terminal domain of influenza a virus RNA-dependent polymerase PB2 | 分子名称: | Polymerase basic protein 2 | 著者 | Kuzuhara, T, Kise, D, Yoshida, H, Horita, T, Murasaki, Y, Utsunomiya, H, Fujiki, H, Tsuge, H. | 登録日 | 2008-04-21 | 公開日 | 2009-01-13 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Structural basis of the influenza A virus RNA polymerase PB2 RNA-binding domain containing the pathogenicity-determinant lysine 627 residue J.Biol.Chem., 284, 2009
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1UEX
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![BU of 1uex by Molmil](/molmil-images/mine/1uex) | Crystal structure of von Willebrand Factor A1 domain complexed with snake venom bitiscetin | 分子名称: | bitiscetin alpha chain, bitiscetin beta chain, von Willebrand Factor | 著者 | Maita, N, Nishio, K, Nishimoto, E, Matsui, T, Shikamoto, Y, Morita, T, Sadler, J.E, Mizuno, H. | 登録日 | 2003-05-22 | 公開日 | 2003-09-30 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | 主引用文献 | Crystal structure of von Willebrand factor A1 domain complexed with snake venom, bitiscetin. Insight into glycoprotein Ibalpha binding mechanism induced by snake venom proteins. J.Biol.Chem., 278, 2003
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1UKM
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![BU of 1ukm by Molmil](/molmil-images/mine/1ukm) | Crystal structure of EMS16, an Antagonist of collagen receptor integrin alpha2beta1 (GPIa/IIa) | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, EMS16 A chain, ... | 著者 | Horii, K, Okuda, D, Morita, T, Mizuno, H. | 登録日 | 2003-08-27 | 公開日 | 2003-11-04 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structural characterization of EMS16, an Antagonist of collagen receptor (GPIa/IIa) from the venom of Echis multisquamatus Biochemistry, 42, 2003
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1V7P
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![BU of 1v7p by Molmil](/molmil-images/mine/1v7p) | Structure of EMS16-alpha2-I domain complex | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, EMS16 A chain, ... | 著者 | Horii, K, Okuda, D, Morita, T, Mizuno, H. | 登録日 | 2003-12-19 | 公開日 | 2004-09-07 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Crystal structure of EMS16 in complex with the integrin alpha2-I domain J.Mol.Biol., 341, 2004
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