8JBN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8jbn by Molmil](/molmil-images/mine/8jbn) | Vascular endothelial protein tyrosine phosphatase in complex with Cpd-1 | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-(1~{H}-indol-3-yl)-1,2-oxazole-3-carboxylic acid, ... | Authors: | Orita, T, Furuzono, T, Doi, S, Adachi, T. | Deposit date: | 2023-05-09 | Release date: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Fragment-Based Discovery of Novel VE-PTP Inhibitors Using Orthogonal Biophysical Techniques. Biochemistry, 62, 2023
|
|
8JBY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8jby by Molmil](/molmil-images/mine/8jby) | Vascular endothelial protein tyrosine phosphatase in complex with Cpd-2 | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(hydroxymethyl)-5-(1-methylindol-3-yl)-1,2-oxazole-3-carboxylic acid, ... | Authors: | Orita, T, Furuzono, T, Doi, S, Adachi, T. | Deposit date: | 2023-05-10 | Release date: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Fragment-Based Discovery of Novel VE-PTP Inhibitors Using Orthogonal Biophysical Techniques. Biochemistry, 62, 2023
|
|
7EAT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7eat by Molmil](/molmil-images/mine/7eat) | Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 1 | Descriptor: | 1,3-dihydro-2H-indol-2-one, SULFATE ION, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | Deposit date: | 2021-03-08 | Release date: | 2021-08-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
|
|
7EBG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ebg by Molmil](/molmil-images/mine/7ebg) | Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 7 | Descriptor: | 3,3-dimethyl-7-(methylamino)-1H-indol-2-one, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | Deposit date: | 2021-03-09 | Release date: | 2021-08-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
|
|
7EBB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ebb by Molmil](/molmil-images/mine/7ebb) | Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 2 | Descriptor: | 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | Deposit date: | 2021-03-09 | Release date: | 2021-08-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
|
|
7EA0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ea0 by Molmil](/molmil-images/mine/7ea0) | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 1 | Descriptor: | 1,3-dihydro-2H-indol-2-one, ACETATE ION, CHLORIDE ION, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | Deposit date: | 2021-03-05 | Release date: | 2021-08-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
|
|
7EBH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ebh by Molmil](/molmil-images/mine/7ebh) | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 13 | Descriptor: | 5-bromanyl-2-methyl-6-propyl-7H-pyrrolo[2,3-d]pyrimidine, ACETATE ION, CHLORIDE ION, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | Deposit date: | 2021-03-09 | Release date: | 2021-08-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
|
|
7EAS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7eas by Molmil](/molmil-images/mine/7eas) | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 2 | Descriptor: | 1H-pyrrolo[2,3-b]pyridine-3-carbonitrile, ACETATE ION, CHLORIDE ION, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Adachi, T. | Deposit date: | 2021-03-08 | Release date: | 2021-08-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg.Med.Chem., 44, 2021
|
|
7VBU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vbu by Molmil](/molmil-images/mine/7vbu) | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 5 | Descriptor: | 8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole, ACETATE ION, CHLORIDE ION, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | Deposit date: | 2021-09-01 | Release date: | 2022-02-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors. Bioorg.Med.Chem., 52, 2021
|
|
7VBX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vbx by Molmil](/molmil-images/mine/7vbx) | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 20 | Descriptor: | (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, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | Deposit date: | 2021-09-01 | Release date: | 2022-02-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors. Bioorg.Med.Chem., 52, 2021
|
|
7VBV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7vbv by Molmil](/molmil-images/mine/7vbv) | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 7 | Descriptor: | ACETATE ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | Deposit date: | 2021-09-01 | Release date: | 2022-02-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors. Bioorg.Med.Chem., 52, 2021
|
|
8WSM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8wsm by Molmil](/molmil-images/mine/8wsm) | NLRP3 NACHT domain in complex with compound 32 | Descriptor: | 2-[[2-methyl-5-(trifluoromethyl)phenyl]amino]-~{N}-(1,4-oxazepan-4-ylsulfonyl)-1,3-oxazole-4-carboxamide, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Akai, S, Orita, T, Adachi, T. | Deposit date: | 2023-10-17 | Release date: | 2023-11-22 | Last modified: | 2024-01-03 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of Novel NLRP3 Inflammasome Inhibitors Composed of an Oxazole Scaffold Bearing an Acylsulfamide. Acs Med.Chem.Lett., 14, 2023
|
|
8ZM2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8zm2 by Molmil](/molmil-images/mine/8zm2) | Structure of human pyruvate dehydrogenase kinase 2 complexed with compound 16 | Descriptor: | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, methyl (9~{R})-9-oxidanyl-9-(trifluoromethyl)fluorene-4-carboxylate | Authors: | Akai, S, Orita, T, Nomura, A, Adachi, T. | Deposit date: | 2024-05-22 | Release date: | 2024-06-19 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Design and synthesis of novel fluorene derivatives as inhibitors of pyruvate dehydrogenase kinase. Bioorg.Med.Chem.Lett., 109, 2024
|
|
8ZHA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8zha by Molmil](/molmil-images/mine/8zha) | HIV-1 integrase core domain in complex with compound 15 | Descriptor: | (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, ... | Authors: | Furuzono, T, Orita, T, Nomura, A, Adachi, T. | Deposit date: | 2024-05-10 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design and synthesis of novel and potent allosteric HIV-1 integrase inhibitors with a spirocyclic moiety. Bioorg.Med.Chem.Lett., 2024
|
|
8ZH4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8zh4 by Molmil](/molmil-images/mine/8zh4) | HIV-1 integrase core domain in complex with compound 5 | Descriptor: | (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, ... | Authors: | Furuzono, T, Orita, T, Nomura, A, Adachi, T. | Deposit date: | 2024-05-10 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Design and synthesis of novel and potent allosteric HIV-1 integrase inhibitors with a spirocyclic moiety. Bioorg.Med.Chem.Lett., 2024
|
|
8ZM1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8zm1 by Molmil](/molmil-images/mine/8zm1) | Structure of human pyruvate dehydrogenase kinase 2 complexed with compound 6 | Descriptor: | (5~{R})-5-propan-2-ylindeno[1,2-b]pyridin-5-ol, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | Authors: | Akai, S, Orita, T, Nomura, A, Adachi, T. | Deposit date: | 2024-05-22 | Release date: | 2024-06-19 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Design and synthesis of novel fluorene derivatives as inhibitors of pyruvate dehydrogenase kinase. Bioorg.Med.Chem.Lett., 109, 2024
|
|
2DXS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2dxs by Molmil](/molmil-images/mine/2dxs) | Crystal structure of HCV NS5B RNA polymerase complexed with a tetracyclic inhibitor | Descriptor: | Genome polyprotein, N-[(13-CYCLOHEXYL-6,7-DIHYDROINDOLO[1,2-D][1,4]BENZOXAZEPIN-10-YL)CARBONYL]-2-METHYL-L-ALANINE | Authors: | Adachi, T, Tsuruha, J, Doi, S, Murase, K, Ikegashira, K, Watanabe, S, Uehara, K, Orita, T, Nomura, A, Kamada, M. | Deposit date: | 2006-08-30 | Release date: | 2006-12-26 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of Conformationally Constrained Tetracyclic Compounds as Potent Hepatitis C Virus NS5B RNA Polymerase Inhibitors J.Med.Chem., 49, 2006
|
|
3VQS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vqs by Molmil](/molmil-images/mine/3vqs) | Crystal structure of HCV NS5B RNA polymerase with a novel piperazine inhibitor | Descriptor: | (2R)-4-(5-cyclopropyl[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[3-fluoro-4-(trifluoromethoxy)benzyl]-1-{[4-(trifluoromethyl)phenyl]sulfonyl}piperazine-2-carboxamide, CHLORIDE ION, RNA-directed RNA polymerase | Authors: | Adachi, T, Doi, S, Ando, I, Sugimoto, K, Orita, T, Nomura, A, Kamada, M. | Deposit date: | 2012-03-30 | Release date: | 2012-08-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Preclinical Characterization of JTK-853, a Novel Nonnucleoside Inhibitor of the Hepatitis C Virus RNA-Dependent RNA Polymerase. Antimicrob.Agents Chemother., 56, 2012
|
|
8IDQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8idq by Molmil](/molmil-images/mine/8idq) | Crystal structure of reducing-end xylose-releasing exoxylanase in GH30 from Talaromyces cellulolyticus with xylose | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Nakamichi, Y, Watanabe, M, Fujii, T, Inoue, H, Morita, T. | Deposit date: | 2023-02-14 | Release date: | 2023-05-17 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal structure of reducing-end xylose-releasing exoxylanase in subfamily 7 of glycoside hydrolase family 30. Proteins, 91, 2023
|
|
8IDP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8idp by Molmil](/molmil-images/mine/8idp) | Crystal structure of reducing-end xylose-releasing exoxylanase in GH30 from Talaromyces cellulolyticus | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | Authors: | Nakamichi, Y, Watanabe, M, Fujii, T, Inoue, H, Morita, T. | Deposit date: | 2023-02-14 | Release date: | 2023-05-17 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of reducing-end xylose-releasing exoxylanase in subfamily 7 of glycoside hydrolase family 30. Proteins, 91, 2023
|
|
8JOR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8jor by Molmil](/molmil-images/mine/8jor) | Structure of an acyltransferase involved in mannosylerythritol lipid formation from Pseudozyma tsukubaensis in type A crystal | Descriptor: | Acyltransferase, PENTAETHYLENE GLYCOL | Authors: | Nakamichi, Y, Saika, A, Watanabe, M, Fujii, T, Morita, T. | Deposit date: | 2023-06-08 | Release date: | 2024-04-17 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structural identification of catalytic His158 of PtMAC2p from Pseudozyma tsukubaensis , an acyltransferase involved in mannosylerythritol lipids formation. Front Bioeng Biotechnol, 11, 2023
|
|
8JOS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8jos by Molmil](/molmil-images/mine/8jos) | Structure of an acyltransferase involved in mannosylerythritol lipid formation from Pseudozyma tsukubaensis in type B crystal | Descriptor: | Acyltransferase, CHLORIDE ION, TRIETHYLENE GLYCOL | Authors: | Nakamichi, Y, Saika, A, Watanabe, M, Fujii, T, Morita, T. | Deposit date: | 2023-06-08 | Release date: | 2024-04-17 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Structural identification of catalytic His158 of PtMAC2p from Pseudozyma tsukubaensis , an acyltransferase involved in mannosylerythritol lipids formation. Front Bioeng Biotechnol, 11, 2023
|
|
1UEX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1uex by Molmil](/molmil-images/mine/1uex) | Crystal structure of von Willebrand Factor A1 domain complexed with snake venom bitiscetin | Descriptor: | bitiscetin alpha chain, bitiscetin beta chain, von Willebrand Factor | Authors: | Maita, N, Nishio, K, Nishimoto, E, Matsui, T, Shikamoto, Y, Morita, T, Sadler, J.E, Mizuno, H. | Deposit date: | 2003-05-22 | Release date: | 2003-09-30 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | 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
|
|
1WVR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1wvr by Molmil](/molmil-images/mine/1wvr) | Crystal Structure of a CRISP family Ca-channel blocker derived from snake venom | Descriptor: | CADMIUM ION, Triflin | Authors: | Shikamoto, Y, Suto, K, Yamazaki, Y, Morita, T, Mizuno, H. | Deposit date: | 2004-12-24 | Release date: | 2005-07-05 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structure of a CRISP family Ca2+ -channel blocker derived from snake venom. J.Mol.Biol., 350, 2005
|
|
1J2L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1j2l by Molmil](/molmil-images/mine/1j2l) | Crystal structure of the disintegrin, trimestatin | Descriptor: | Disintegrin triflavin, SULFATE ION | Authors: | Fujii, Y, Okuda, D, Fujimoto, Z, Morita, T, Mizuno, H. | Deposit date: | 2003-01-06 | Release date: | 2003-10-07 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Crystal Structure of Trimestatin, a Disintegrin Containing a Cell Adhesion Recognition Motif RGD J.Mol.Biol., 332, 2003
|
|