5QIK
 
 | | TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide | | 分子名称: | GLYCEROL, N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide, TGF-beta receptor type-1 | | 著者 | Sheriff, S. | | 登録日 | 2018-08-05 | | 公開日 | 2018-10-31 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Discovery of 4-Azaindole Inhibitors of TGF beta RI as Immuno-oncology Agents.
ACS Med Chem Lett, 9, 2018
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7CLF
 | | PigF with SAH | | 分子名称: | ACETATE ION, Methyltransferase domain-containing protein, S-ADENOSYL-L-HOMOCYSTEINE | | 著者 | Qiu, S, Xu, D, Han, N, Sun, B, Ran, T, Wang, W. | | 登録日 | 2020-07-20 | | 公開日 | 2021-07-28 | | 最終更新日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (1.982 Å) | | 主引用文献 | Crystal structures of PigF, an O-methyltransferase involved in the prodigiosin synthetic pathway, reveal an induced-fit substrate-recognition mechanism.
Iucrj, 9, 2022
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7CLU
 | | PigF with SAH | | 分子名称: | ACETATE ION, GLYCEROL, Methyltransferase domain-containing protein | | 著者 | Qiu, S, Xu, D, Han, N, Sun, B, Ran, T, Wang, W. | | 登録日 | 2020-07-22 | | 公開日 | 2021-07-28 | | 最終更新日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Crystal structures of PigF, an O-methyltransferase involved in the prodigiosin synthetic pathway, reveal an induced-fit substrate-recognition mechanism.
Iucrj, 9, 2022
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6LBE
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7QUB
 | | EV-A71-3Cpro in complex with inhibitor MG78 | | 分子名称: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, Protease 3C, SODIUM ION | | 著者 | El Kilani, H, Hilgenfeld, R. | | 登録日 | 2022-01-17 | | 公開日 | 2022-04-27 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease.
Molecules, 27, 2022
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7QL8
 | | SARS-COV2 Main Protease in complex with inhibitor MG78 | | 分子名称: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION, ... | | 著者 | El Kilani, H, Hilgenfeld, R. | | 登録日 | 2021-12-19 | | 公開日 | 2022-04-27 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.807 Å) | | 主引用文献 | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease.
Molecules, 27, 2022
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7QG5
 | | IRAK4 in complex with inhibitor | | 分子名称: | 4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | | 著者 | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | 登録日 | 2021-12-07 | | 公開日 | 2022-05-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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7QG2
 | | IRAK4 in complex with inhibitor | | 分子名称: | 6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | | 著者 | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | 登録日 | 2021-12-07 | | 公開日 | 2022-05-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (3.031 Å) | | 主引用文献 | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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7QG3
 | | IRAK4 in complex with inhibitor | | 分子名称: | 6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | | 著者 | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | 登録日 | 2021-12-07 | | 公開日 | 2022-05-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | | 主引用文献 | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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7QG1
 | | IRAK4 in complex with inhibitor | | 分子名称: | Interleukin-1 receptor-associated kinase 4, methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxidanylidene-pyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate | | 著者 | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | 登録日 | 2021-12-07 | | 公開日 | 2022-05-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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4YVV
 | | Crystal structure of AKR1C3 complexed with glibenclamide | | 分子名称: | 5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Zhao, Y, Zheng, X, Zhang, H, Hu, X. | | 登録日 | 2015-03-20 | | 公開日 | 2015-11-25 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | In vitro inhibition of AKR1Cs by sulphonylureas and the structural basis
Chem.Biol.Interact., 240, 2015
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4Y5T
 | | Structure of FtmOx1 apo with metal Iron | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, COBALT (II) ION, FE (II) ION, ... | | 著者 | Yan, W, Zhang, Y. | | 登録日 | 2015-02-12 | | 公開日 | 2015-11-04 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.949 Å) | | 主引用文献 | Endoperoxide formation by an alpha-ketoglutarate-dependent mononuclear non-haem iron enzyme.
Nature, 527, 2015
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4ONA
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6MC1
 | | Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-(methylthio)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor | | 分子名称: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one, ACETATE ION, ... | | 著者 | Gannam, Z.T.K, Anderson, K.S, Bennett, A.M, Lolis, E. | | 登録日 | 2018-08-30 | | 公開日 | 2020-08-19 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | An allosteric site on MKP5 reveals a strategy for small-molecule inhibition.
Sci.Signal., 13, 2020
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7AT6
 | | Structure of thaumatin collected by femtosecond serial crystallography on a COC membrane | | 分子名称: | L(+)-TARTARIC ACID, R-1,2-PROPANEDIOL, SODIUM ION, ... | | 著者 | Martiel, I, Marsh, M, Vera, L, Huang, C.Y, Olieric, V, Leonarski, P, Nass, K, Padeste, C, Karpik, A, Wang, M, Pedrini, B. | | 登録日 | 2020-10-29 | | 公開日 | 2021-11-24 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | | 主引用文献 | Commissioning results from the SwissMX instrument for fixed target macromolecular crystallography at SwissFEL
To Be Published
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4Y5S
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5GTM
 | | Modified human MxA, nucleotide-free form | | 分子名称: | Interferon-induced GTP-binding protein Mx1 | | 著者 | Chen, Y, Gao, S. | | 登録日 | 2016-08-22 | | 公開日 | 2017-05-31 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.896 Å) | | 主引用文献 | Conformational dynamics of dynamin-like MxA revealed by single-molecule FRET
Nat Commun, 8, 2017
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6M2B
 | | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with S416 | | 分子名称: | 2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methyl-hydrazinylidene]methyl]benzoic acid, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | 著者 | Zhu, L, Li, H. | | 登録日 | 2020-02-27 | | 公開日 | 2021-03-03 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | Novel and potent inhibitors targeting DHODH are broad-spectrum antivirals against RNA viruses including newly-emerged coronavirus SARS-CoV-2.
Protein Cell, 11, 2020
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5IMX
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6ILE
 | | CRYSTAL STRUCTURE OF A MUTANT PTAL-N*01:01 FOR 2.9 ANGSTROM, 52M 53D 54L DELETED | | 分子名称: | Beta-2-microglobulin, HEV-1, MHC class I antigen | | 著者 | Qu, Z.H, Zhang, N.Z, Xia, C. | | 登録日 | 2018-10-17 | | 公開日 | 2019-07-24 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Structure and Peptidome of the Bat MHC Class I Molecule Reveal a Novel Mechanism Leading to High-Affinity Peptide Binding.
J Immunol., 202, 2019
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6ILC
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5DDS
 | | Crystal structure of aminotransferase CrmG from Actinoalloteichus sp. WH1-2216-6 in complex with PLP | | 分子名称: | ACETIC ACID, CrmG, GLYCEROL, ... | | 著者 | Xu, J, Feng, Z, Liu, J. | | 登録日 | 2015-08-25 | | 公開日 | 2016-08-10 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Biochemical and Structural Insights into the Aminotransferase CrmG in Caerulomycin Biosynthesis
Acs Chem.Biol., 11, 2016
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4YVX
 | | Crystal structure of AKR1C3 complexed with glimepiride | | 分子名称: | 3-ethyl-4-methyl-N-[2-(4-{[(cis-4-methylcyclohexyl)carbamoyl]sulfamoyl}phenyl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrole-1-car boxamide, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Zhao, Y, Zheng, X, Zhang, H, Hu, X. | | 登録日 | 2015-03-20 | | 公開日 | 2015-11-25 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | In vitro inhibition of AKR1Cs by sulphonylureas and the structural basis
Chem.Biol.Interact., 240, 2015
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5DDW
 | | Crystal structure of aminotransferase CrmG from Actinoalloteichus sp. WH1-2216-6 in complex with the PMP external aldimine adduct with Caerulomycin M | | 分子名称: | CrmG, GLYCEROL, [5-hydroxy-4-({(E)-[(4-hydroxy-2,2'-bipyridin-6-yl)methylidene]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate | | 著者 | Xu, J, Feng, Z, Liu, J. | | 登録日 | 2015-08-25 | | 公開日 | 2016-08-10 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Biochemical and Structural Insights into the Aminotransferase CrmG in Caerulomycin Biosynthesis
Acs Chem.Biol., 11, 2016
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4M84
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