8JNB
 
 | | CRAF ras-binding domain chimera, ligand complex | | Descriptor: | 2-[4-[[(2S)-1-ethanoyl-3-oxidanylidene-2H-indol-2-yl]methyl]-2-methoxy-phenoxy]ethanamide, RAF proto-oncogene serine/threonine-protein kinase, CRaf | | Authors: | Kawamura, T, Kumasaka, T. | | Deposit date: | 2023-06-06 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Small-molecule RAS/RAF-binding Inhibitors Allosterically Disrupt RAF Conformation and Exert Efficacy Against Broad-spectrum RAS-driven Cancers
To Be Published
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8JOG
 | | solution structure of Ras Binding Domein (RBD) in C-RAF with negative allosteric modulator. | | Descriptor: | RAF proto-oncogene serine/threonine-protein kinase | | Authors: | Makino, Y, Matsumoto, S, Yoshikawa, Y, Kawamura, T, Kumasaka, T, Shima, F. | | Deposit date: | 2023-06-07 | | Release date: | 2024-06-12 | | Method: | SOLUTION NMR | | Cite: | Small-molecule RAS/RAF-binding Inhibitors Allosterically Disrupt RAF Conformation and Exert Efficacy Against Broad-spectrum RAS-driven Cancers
To Be Published
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8JNA
 | | CRAF ras-binding domain chimera, apo form | | Descriptor: | RAF proto-oncogene serine/threonine-protein kinase, CRaf | | Authors: | Kawamura, T, Kumasaka, T. | | Deposit date: | 2023-06-06 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Small-molecule RAS/RAF-binding Inhibitors Allosterically Disrupt RAF Conformation and Exert Efficacy Against Broad-spectrum RAS-driven Cancers
To Be Published
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8UH8
 | | Crystal structure of SARS-CoV-2 main protease E166V (Apo structure) | | Descriptor: | ORF1a polyprotein | | Authors: | Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H. | | Deposit date: | 2023-10-07 | | Release date: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | TKB272, an Orally Available SARS-CoV-2-Mpro Inhibitor Containing 5-Fluorobenzothiazole, Potently Blocks SARS-CoV-2 Replication without Ritonavir
To Be Published
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8UH5
 | | Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-272 | | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER | | Authors: | Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H. | | Deposit date: | 2023-10-06 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | TKB272, an Orally Available SARS-CoV-2-Mpro Inhibitor Containing 5-Fluorobenzothiazole, Potently Blocks SARS-CoV-2 Replication without Ritonavir
To Be Published
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8UH9
 | | Crystal structure of SARS-CoV-2 main protease E166V mutant in complex with an inhibitor TKB-272 | | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(5-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER | | Authors: | Bulut, H, Hayashi, H, Kuwata, N, Tsuji, K, Das, D, Tamamura, H, Mitsuya, H. | | Deposit date: | 2023-10-07 | | Release date: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.067 Å) | | Cite: | TKB272, an Orally Available SARS-CoV-2-Mpro Inhibitor Containing 5-Fluorobenzothiazole, Potently Blocks SARS-CoV-2 Replication without Ritonavir
To Be Published
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8DPR
 | | Crystal structure of SARS-CoV-2 main protease in complex with inhibitor TKB-248 | | Descriptor: | 2,2,2-trifluoro-N-{(2S)-1-[(1R,2S,5S)-2-({(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamothioyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}acetamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ... | | Authors: | Bulut, H, Hayashi, H, Tsuji, K, Kuwata, N, Das, D, Tamamura, H, Mitsuya, H. | | Deposit date: | 2022-07-16 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of SARS-CoV-2 M pro inhibitors containing P1' 4-fluorobenzothiazole moiety highly active against SARS-CoV-2.
Nat Commun, 14, 2023
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8DOX
 | | Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-245 | | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Bulut, H, Hayashi, H, Tsuji, K, Kuwata, N, Das, D, Tamamura, H, Mitsuya, H. | | Deposit date: | 2022-07-14 | | Release date: | 2022-09-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Identification of SARS-CoV-2 M pro inhibitors containing P1' 4-fluorobenzothiazole moiety highly active against SARS-CoV-2.
Nat Commun, 14, 2023
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7CJ3
 | | Crystal structure of the transmembrane domain of Salpingoeca rosetta rhodopsin phosphodiesterase | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Phosphodiesterase, RETINAL | | Authors: | Ikuta, T, Shihoya, W, Yamashita, K, Nureki, O. | | Deposit date: | 2020-07-09 | | Release date: | 2020-11-25 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural insights into the mechanism of rhodopsin phosphodiesterase.
Nat Commun, 11, 2020
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8WGT
 | | Crystal structure of V30M-TTR in complex with compound 7 | | Descriptor: | Transthyretin, [4,7-bis(chloranyl)-2-ethyl-1-benzofuran-3-yl]-[3,5-bis(iodanyl)-4-oxidanyl-phenyl]methanone | | Authors: | Yokoyama, T. | | Deposit date: | 2023-09-22 | | Release date: | 2024-05-15 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.696 Å) | | Cite: | Development of Benziodarone Analogues with Enhanced Potency for Selective Binding to Transthyretin in Human Plasma.
J.Med.Chem., 67, 2024
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8WGS
 | | Crystal structure of V30M-TTR in complex with compound 4 | | Descriptor: | Transthyretin, [3,5-bis(iodanyl)-4-oxidanyl-phenyl]-(2-ethyl-4-iodanyl-1-benzofuran-3-yl)methanone | | Authors: | Yokoyama, T. | | Deposit date: | 2023-09-22 | | Release date: | 2024-05-15 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Development of Benziodarone Analogues with Enhanced Potency for Selective Binding to Transthyretin in Human Plasma.
J.Med.Chem., 67, 2024
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8WGU
 | | Crystal structure of V30M-TTR in complex with compound 20 | | Descriptor: | Transthyretin, [3,5-bis(iodanyl)-4-oxidanyl-phenyl]-[2-ethyl-4,7-bis(fluoranyl)-1-benzofuran-3-yl]methanone | | Authors: | Yokoyama, T. | | Deposit date: | 2023-09-22 | | Release date: | 2024-05-15 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.508 Å) | | Cite: | Development of Benziodarone Analogues with Enhanced Potency for Selective Binding to Transthyretin in Human Plasma.
J.Med.Chem., 67, 2024
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1QM8
 | | Structure of Bacteriorhodopsin at 100 K | | Descriptor: | 2,3-DI-O-PHYTANLY-3-SN-GLYCERO-1-PHOSPHORYL-3'-SN-GLYCEROL-1'-PHOSPHATE, 2,3-DI-PHYTANYL-GLYCEROL, 3-PHOSPHORYL-[1,2-DI-PHYTANYL]GLYCEROL, ... | | Authors: | Takeda, K, Matsui, Y, Sato, H, Hino, T, Kanamori, E, Okumura, H, Yamane, T, Kamiya, N, Kouyama, T. | | Deposit date: | 1999-09-22 | | Release date: | 2000-08-16 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A Novel Three-Dimensional Crystal of Bacteriorhodopsin Obtained by Successive Fusion of the Vesicular Assemblies.
J.Mol.Biol., 283, 1998
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4Y5D
 | | CRYSTAL STRUCTURE OF ALiS2-STREPTAVIDIN COMPLEX | | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, DIMETHYL SULFOXIDE, HEXAETHYLENE GLYCOL, ... | | Authors: | Sugiyama, S, Terai, T, Kohno, M, Ishida, H, Nagano, T. | | Deposit date: | 2015-02-11 | | Release date: | 2015-09-23 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Artificial Ligands of Streptavidin (ALiS): Discovery, Characterization, and Application for Reversible Control of Intracellular Protein Transport
J.Am.Chem.Soc., 137, 2015
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4WUA
 | | Crystal structure of human SRPK1 complexed to an inhibitor SRPIN340 | | Descriptor: | CITRIC ACID, N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]-4-pyridinecarboxamide, SRSF protein kinase 1, ... | | Authors: | Hoshina, M, Ikura, T, Hosoya, T, Hagiwara, M, Ito, N. | | Deposit date: | 2014-10-31 | | Release date: | 2015-09-16 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of a Dual Inhibitor of SRPK1 and CK2 That Attenuates Pathological Angiogenesis of Macular Degeneration in Mice
Mol.Pharmacol., 88, 2015
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4Y59
 | | Crystal structure of ALiS1-Streptavidin complex | | Descriptor: | 2-[3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-4(5H)-one, Streptavidin | | Authors: | Sugiyama, S, Terai, T, Kohno, M, Ishida, H, Nagano, T. | | Deposit date: | 2015-02-11 | | Release date: | 2015-09-23 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | Artificial Ligands of Streptavidin (ALiS): Discovery, Characterization, and Application for Reversible Control of Intracellular Protein Transport
J.Am.Chem.Soc., 137, 2015
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1ENI
 | | CRYSTAL STRUCTURE OF A PYRIMIDINE DIMER SPECIFIC EXCISION REPAIR ENZYME FROM BACTERIOPHAGE T4: REFINEMENT AT 1.45 ANGSTROMS AND X-RAY ANALYSIS OF THE THREE ACTIVE SITE MUTANTS | | Descriptor: | ENDONUCLEASE V | | Authors: | Vassylyev, D.G, Ariyoshi, M, Matsumoto, O, Katayanagi, K, Ohtsuka, E, Morikawa, K. | | Deposit date: | 1994-08-08 | | Release date: | 1994-10-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure of a pyrimidine dimer-specific excision repair enzyme from bacteriophage T4: refinement at 1.45 A and X-ray analysis of the three active site mutants.
J.Mol.Biol., 249, 1995
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1ENK
 | | CRYSTAL STRUCTURE OF A PYRIMIDINE DIMER SPECIFIC EXCISION REPAIR ENZYME FROM BACTERIOPHAGE T4: REFINEMENT AT 1.45 ANGSTROMS AND X-RAY ANALYSIS OF THE THREE ACTIVE SITE MUTANTS | | Descriptor: | ENDONUCLEASE V | | Authors: | Vassylyev, D.G, Ariyoshi, M, Matsumoto, O, Katayanagi, K, Ohtsuka, E, Morikawa, K. | | Deposit date: | 1994-08-08 | | Release date: | 1994-10-15 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of a pyrimidine dimer-specific excision repair enzyme from bacteriophage T4: refinement at 1.45 A and X-ray analysis of the three active site mutants.
J.Mol.Biol., 249, 1995
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8YIB
 | | Staphylococcus aureus lipase -PSA complex - covalent bonding state | | Descriptor: | ACETIC ACID, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Kitadokoro, J, Kamitani, S, Kitadokoro, K. | | Deposit date: | 2024-02-29 | | Release date: | 2024-06-05 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Crystal structure of Staphylococcus aureus lipase complex with unsaturated petroselinic acid.
Febs Open Bio, 14, 2024
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2RDV
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1FXI
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1VAS
 | | ATOMIC MODEL OF A PYRIMIDINE DIMER SPECIFIC EXCISION REPAIR ENZYME COMPLEXED WITH A DNA SUBSTRATE: STRUCTURAL BASIS FOR DAMAGED DNA RECOGNITION | | Descriptor: | DNA (5'-D(*AP*TP*CP*GP*CP*GP*TP*TP*GP*CP*GP*CP*T)-3'), DNA (5'-D(*TP*AP*GP*CP*GP*CP*AP*AP*CP*GP*CP*GP*A)-3'), PROTEIN (T4 ENDONUCLEASE V (E.C.3.1.25.1)) | | Authors: | Vassylyev, D.G, Kashiwagi, T, Mikami, Y, Ariyoshi, M, Iwai, S, Ohtsuka, E, Morikawa, K. | | Deposit date: | 1995-09-08 | | Release date: | 1996-01-31 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Atomic model of a pyrimidine dimer excision repair enzyme complexed with a DNA substrate: structural basis for damaged DNA recognition.
Cell(Cambridge,Mass.), 83, 1995
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6KEP
 | | Crystal structure of Drosophila melanogaster Noppera-bo, glutathione S-transferase epsilon 14 (DmGSTE14), in 17beta-estradiol- and glutathione-bound form | | Descriptor: | ESTRADIOL, GLUTATHIONE, Glutathione S-transferase E14 | | Authors: | Koiwai, K, Inaba, K, Morohashi, K, Yumoto, F, Niwa, R, Senda, T. | | Deposit date: | 2019-07-04 | | Release date: | 2019-10-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | An integrated approach to unravel a crucial structural property required for the function of the insect steroidogenic Halloween protein Noppera-bo.
J.Biol.Chem., 295, 2020
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6KEO
 | | Crystal structure of Drosophila melanogaster Noppera-bo, glutathione S-transferase epsilon 14 (DmGSTE14), in 17beta-estradiol-bound form | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ESTRADIOL, Glutathione S-transferase E14 | | Authors: | Koiwai, K, Inaba, K, Morohashi, K, Yumoto, F, Niwa, R, Senda, T. | | Deposit date: | 2019-07-04 | | Release date: | 2019-10-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | An integrated approach to unravel a crucial structural property required for the function of the insect steroidogenic Halloween protein Noppera-bo.
J.Biol.Chem., 295, 2020
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8DOY
 | | Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-198 | | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3C-like proteinase nsp5, ... | | Authors: | Bulut, H, Hayashi, H, Tsuji, K, Kuwata, N, Das, D, Tamamura, H, Mitsuya, H. | | Deposit date: | 2022-07-14 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Potent and biostable inhibitors of the main protease of SARS-CoV-2.
Iscience, 25, 2022
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