7DT8
 
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7DT3
 | | Crystal structure of human transthyretin in complex with 4-chloro-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid | | Descriptor: | 4-chloranyl-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid, CALCIUM ION, Transthyretin | | Authors: | Kitakami, R, Yokoyama, T, Mizuguchi, M. | | Deposit date: | 2021-01-04 | | Release date: | 2021-10-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.198 Å) | | Cite: | Inhibitory activities of anthraquinone and xanthone derivatives against transthyretin amyloidogenesis.
Bioorg.Med.Chem., 44, 2021
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7DT5
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7DT6
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1GLV
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8JOF
 | | solution-structure of Ras Binding Domain (RBD) in C-RAF | | 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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2YQH
 | | Crystal structure of uridine-diphospho-N-acetylglucosamine pyrophosphorylase from Candida albicans, in the substrate-binding form | | Descriptor: | 2-acetamido-2-deoxy-1-O-phosphono-alpha-D-glucopyranose, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Miki, K, Maruyama, D, Nishitani, Y, Nonaka, T, Kita, A. | | Deposit date: | 2007-03-30 | | Release date: | 2007-05-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of Uridine-diphospho-N-acetylglucosamine Pyrophosphorylase from Candida albicans and Catalytic Reaction Mechanism
J.Biol.Chem., 282, 2007
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8J6N
 | | Crystal structure of Cystathionine gamma-lyase in complex with compound 1 | | Descriptor: | 1,2-ETHANEDIOL, Cystathionine gamma-lyase, GLYCEROL, ... | | Authors: | Hibi, R, Toma-Fukai, S, Shimizu, T, Hanaoka, K. | | Deposit date: | 2023-04-26 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of a cystathionine gamma-lyase (CSE) selective inhibitor targeting active-site pyridoxal 5'-phosphate (PLP) via Schiff base formation.
Sci Rep, 13, 2023
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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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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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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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1H2A
 | | SINGLE CRYSTALS OF HYDROGENASE FROM DESULFOVIBRIO VULGARIS | | Descriptor: | FE3-S4 CLUSTER, HYDROGENASE, IRON/SULFUR CLUSTER, ... | | Authors: | Higuchi, Y, Yasuoka, N. | | Deposit date: | 1997-10-17 | | Release date: | 1999-02-09 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Unusual ligand structure in Ni-Fe active center and an additional Mg site in hydrogenase revealed by high resolution X-ray structure analysis.
Structure, 5, 1997
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7D7P
 | | Crystal structure of the phosphodiesterase domain of Salpingoeca rosetta rhodopsin phosphodiesterase | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Ikuta, T, Shihoya, W, Yamashita, K, Nureki, O. | | Deposit date: | 2020-10-05 | | Release date: | 2020-11-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural insights into the mechanism of rhodopsin phosphodiesterase.
Nat Commun, 11, 2020
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2RGH
 | | Structure of Alpha-Glycerophosphate Oxidase from Streptococcus sp.: A Template for the Mitochondrial Alpha-Glycerophosphate Dehydrogenase | | Descriptor: | Alpha-Glycerophosphate Oxidase, FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION | | Authors: | Colussi, T, Boles, W, Mallett, T.C, Karplus, P.A, Claiborne, A. | | Deposit date: | 2007-10-01 | | Release date: | 2008-01-15 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of alpha-glycerophosphate oxidase from Streptococcus sp.: a template for the mitochondrial alpha-glycerophosphate dehydrogenase.
Biochemistry, 47, 2008
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1ENJ
 | | 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 (1.8 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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2RGO
 | | Structure of Alpha-Glycerophosphate Oxidase from Streptococcus sp.: A Template for the Mitochondrial Alpha-Glycerophosphate Dehydrogenase | | Descriptor: | Alpha-Glycerophosphate Oxidase, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Colussi, T, Boles, W, Mallett, T.C, Karplus, P.A, Claiborne, A. | | Deposit date: | 2007-10-04 | | Release date: | 2008-01-15 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of alpha-glycerophosphate oxidase from Streptococcus sp.: a template for the mitochondrial alpha-glycerophosphate dehydrogenase.
Biochemistry, 47, 2008
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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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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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3VMX
 | | Crystal Structure of a parallel coiled-coil dimerization domain from the voltage-gated proton channel | | Descriptor: | Voltage-gated hydrogen channel 1 | | Authors: | Fujiwara, Y, Takeshita, K, Kobayashi, M, Okamura, Y, Nakagawa, A. | | Deposit date: | 2011-12-19 | | Release date: | 2012-05-30 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | The cytoplasmic coiled-coil mediates cooperative gating temperature sensitivity in the voltage-gated H(+) channel Hv1
Nat Commun, 3, 2012
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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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7C7F
 | | Crystal structures of AKR1C3 binary complex with NADP+ | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Aldo-keto reductase family 1 member C3, ... | | Authors: | Irie, K, Toyooka, N, Endo, S. | | Deposit date: | 2020-05-25 | | Release date: | 2020-09-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Development of Novel AKR1C3 Inhibitors as New Potential Treatment for Castration-Resistant Prostate Cancer.
J.Med.Chem., 63, 2020
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7C7G
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