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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
| 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
|
|
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
|
|
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
|
|
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
|
|
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 | Last modified: | 2024-07-24 | 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., 110, 2024
|
|
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 | Last modified: | 2024-07-24 | 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., 110, 2024
|
|
1BJ3
| CRYSTAL STRUCTURE OF COAGULATION FACTOR IX-BINDING PROTEIN (IX-BP) FROM VENOM OF HABU SNAKE WITH A HETERODIMER OF C-TYPE LECTIN DOMAINS | Descriptor: | CALCIUM ION, PROTEIN (COAGULATION FACTOR IX-BINDING PROTEIN A), PROTEIN (COAGULATION FACTOR IX-BINDING PROTEIN B) | Authors: | Mizuno, H, Fujimoto, Z, Koizumi, M, Kano, H, Atoda, H, Morita, T. | Deposit date: | 1998-07-02 | Release date: | 1999-08-16 | Last modified: | 2017-10-04 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | 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
|
|
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
|
|
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
|
|
1J35
| Crystal Structure of Ca(II)-bound Gla Domain of Factor IX Complexed with Binding Protein | Descriptor: | CALCIUM ION, Coagulation factor IX, Coagulation factor IX-binding protein B chain, ... | Authors: | Shikamoto, Y, Morita, T, Fujimoto, Z, Mizuno, H. | Deposit date: | 2003-01-20 | Release date: | 2003-07-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structure of Mg2+- and Ca2+-bound Gla Domain of Factor IX Complexed with Binding Protein J.Biol.Chem., 278, 2003
|
|
1J34
| Crystal Structure of Mg(II)-and Ca(II)-bound Gla Domain of Factor IX Complexed with Binding Protein | Descriptor: | CALCIUM ION, Coagulation factor IX, MAGNESIUM ION, ... | Authors: | Shikamoto, Y, Morita, T, Fujimoto, Z, Mizuno, H. | Deposit date: | 2003-01-20 | Release date: | 2003-07-08 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Crystal Structure of Mg2+- and Ca2+-bound Gla Domain of Factor IX Complexed with Binding Protein J.Biol.Chem., 278, 2003
|
|
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
| 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
| 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
|
|
3CW4
| Large c-terminal domain of influenza a virus RNA-dependent polymerase PB2 | Descriptor: | Polymerase basic protein 2 | Authors: | Kuzuhara, T, Kise, D, Yoshida, H, Horita, T, Murasaki, Y, Utsunomiya, H, Fujiki, H, Tsuge, H. | Deposit date: | 2008-04-21 | Release date: | 2009-01-13 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | 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
|
|