8PL4
 
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 5. | | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase, ~{N}-(1,3-benzodioxol-5-ylmethyl)-1-pyridin-4-yl-methanamine | | 著者 | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | 登録日 | 2023-06-27 | | 公開日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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8PL9
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 10. | | 分子名称: | 4-[(furan-2-yl)methyl]-1lambda~6~,4-thiazinane-1,1-dione, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | 著者 | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | 登録日 | 2023-06-27 | | 公開日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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6YUX
 | | Crystal structure of Malus domestica Double Bond Reductase (MdDBR) ternary complex | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID, ... | | 著者 | Caliandro, R, Polsinelli, I, Demitri, N, Benini, S. | | 登録日 | 2020-04-27 | | 公開日 | 2021-02-03 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | | 主引用文献 | The structural and functional characterization of Malus domestica double bond reductase MdDBR provides insights towards the identification of its substrates.
Int.J.Biol.Macromol., 171, 2021
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8PLV
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 32. | | 分子名称: | 1-(diphenylmethyl)azetidin-3-ol, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | 著者 | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | 登録日 | 2023-06-27 | | 公開日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.46 Å) | | 主引用文献 | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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8PLA
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 11. | | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase, ~{N}-[(4-methylphenyl)methyl]-2-thiophen-2-yl-ethanamide | | 著者 | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | 登録日 | 2023-06-27 | | 公開日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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8PL5
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 6. | | 分子名称: | 1-[4-(cyclopropylamino)piperidin-1-yl]ethanone, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | 著者 | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | 登録日 | 2023-06-27 | | 公開日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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1EC1
 | | HIV-1 protease in complex with the inhibitor BEA409 | | 分子名称: | HIV-1 PROTEASE, N,N-[2,5-O-[DI-4-THIOPHEN-3-YL-BENZYL]-GLUCARYL]-DI-[VALYL-AMIDO-METHANE] | | 著者 | Unge, T. | | 登録日 | 2000-01-25 | | 公開日 | 2002-06-26 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors
Eur.J.Biochem., 270, 2003
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8PLB
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 12. | | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, N-ethyl-4-[(methylsulfonyl)amino]benzamide, Thioredoxin glutathione reductase | | 著者 | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | 登録日 | 2023-06-27 | | 公開日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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8PLO
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 25. | | 分子名称: | 2-(4-methylphenyl)-N-{[(2S)-oxolan-2-yl]methyl}acetamide, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | 著者 | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | 登録日 | 2023-06-27 | | 公開日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | | 主引用文献 | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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1EBY
 | | HIV-1 protease in complex with the inhibitor BEA369 | | 分子名称: | HIV-1 PROTEASE, N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL] | | 著者 | Unge, T. | | 登録日 | 2000-01-25 | | 公開日 | 2002-06-26 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.294 Å) | | 主引用文献 | Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors
Eur.J.Biochem., 270, 2003
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8PLR
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 28. | | 分子名称: | (2R)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | 著者 | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | 登録日 | 2023-06-27 | | 公開日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.72 Å) | | 主引用文献 | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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8BXY
 | | FimH in complex with alpha1,6 core-fucosylated oligomannose-3, crystallized in the trigonal space group | | 分子名称: | NICKEL (II) ION, SULFATE ION, Type 1 fimbrin D-mannose specific adhesin, ... | | 著者 | Bridot, C, Bouckaert, J, Krammer, E.-M. | | 登録日 | 2022-12-11 | | 公開日 | 2023-04-12 | | 最終更新日 | 2023-04-26 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Structural insights into a cooperative switch between one and two FimH bacterial adhesins binding pauci- and high-mannose type N-glycan receptors.
J.Biol.Chem., 299, 2023
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8BY3
 | | FimH lectin domain in complex with oligomannose-6 | | 分子名称: | NICKEL (II) ION, SULFATE ION, Type 1 fimbrin D-mannose specific adhesin, ... | | 著者 | Bouckaert, J, Bourenkov, G.P. | | 登録日 | 2022-12-11 | | 公開日 | 2023-04-12 | | 最終更新日 | 2023-04-26 | | 実験手法 | X-RAY DIFFRACTION (3.186 Å) | | 主引用文献 | Structural insights into a cooperative switch between one and two FimH bacterial adhesins binding pauci- and high-mannose type N-glycan receptors.
J.Biol.Chem., 299, 2023
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8BGS
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8BGV
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7AT1
 | | CRYSTAL STRUCTURES OF ASPARTATE CARBAMOYLTRANSFERASE LIGATED WITH PHOSPHONOACETAMIDE, MALONATE, AND CTP OR ATP AT 2.8-ANGSTROMS RESOLUTION AND NEUTRAL P*H | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, ASPARTATE CARBAMOYLTRANSFERASE (R STATE), CATALYTIC CHAIN, ... | | 著者 | Gouaux, J.E, Stevens, R.C, Lipscomb, W.N. | | 登録日 | 1989-09-22 | | 公開日 | 1990-10-15 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Crystal structures of aspartate carbamoyltransferase ligated with phosphonoacetamide, malonate, and CTP or ATP at 2.8-A resolution and neutral pH.
Biochemistry, 29, 1990
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2J0N
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4YGQ
 | | Crystal structure of HAD phosphatase from Thermococcus onnurineus | | 分子名称: | Hydrolase, TERTIARY-BUTYL ALCOHOL | | 著者 | Ngo, T.D, Le, B.V, Subramani, V.K, Nguyen, C.M.T, Lee, H.S, Cho, Y, Kim, K.K, Hwang, H.Y. | | 登録日 | 2015-02-26 | | 公開日 | 2015-04-22 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural basis for the substrate selectivity of a HAD phosphatase from Thermococcus onnurineus NA1
Biochem.Biophys.Res.Commun., 461, 2015
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6ELK
 | | C.elegans MnSOD-3 mutant - Q142H | | 分子名称: | GLYCEROL, MANGANESE (II) ION, SULFATE ION, ... | | 著者 | Hunter, G.J, Trinh, C.H, Hunter, T. | | 登録日 | 2017-09-29 | | 公開日 | 2017-12-06 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | A Single Mutation is Sufficient to Modify the Metal Selectivity and Specificity of a Eukaryotic Manganese Superoxide Dismutase to Encompass Iron.
Chemistry, 24, 2018
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1EC3
 | | HIV-1 protease in complex with the inhibitor MSA367 | | 分子名称: | HIV-1 PROTEASE, N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[VALINYL-AMINOMETHANYL-PYRIDINE] | | 著者 | Unge, T. | | 登録日 | 2000-01-25 | | 公開日 | 2002-06-26 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors
Eur.J.Biochem., 270, 2003
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1KN5
 | | SOLUTION STRUCTURE OF ARID DOMAIN OF ADR6 FROM SACCHAROMYCES CEREVISIAE | | 分子名称: | Transcription regulatory protein ADR6 | | 著者 | Tu, X, Wu, J, Xu, Y, Shi, Y. | | 登録日 | 2001-12-18 | | 公開日 | 2002-07-17 | | 最終更新日 | 2024-05-29 | | 実験手法 | SOLUTION NMR | | 主引用文献 | 1H, 13C and 15N resonance assignments and secondary structure of ADR6 DNA-binding domain.
J.Biomol.Nmr, 21, 2001
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1ELS
 | | CATALYTIC METAL ION BINDING IN ENOLASE: THE CRYSTAL STRUCTURE OF ENOLASE-MN2+-PHOSPHONOACETOHYDROXAMATE COMPLEX AT 2.4 ANGSTROMS RESOLUTION | | 分子名称: | ENOLASE, MANGANESE (II) ION, PHOSPHONOACETOHYDROXAMIC ACID | | 著者 | Zhang, E, Hatada, M, Brewer, J.M, Lebioda, L. | | 登録日 | 1994-04-05 | | 公開日 | 1994-07-31 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Catalytic metal ion binding in enolase: the crystal structure of an enolase-Mn2+-phosphonoacetohydroxamate complex at 2.4-A resolution.
Biochemistry, 33, 1994
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9C8J
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9C81
 | | X-ray crystal structure of AmpC beta-lactamase with inhibitor | | 分子名称: | (2R)-2-phenoxy-3-{[(1S,2S,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino}propanoic acid, AmpC Beta-lactamase | | 著者 | Liu, F, Shoichet, B.K, Bassim, V. | | 登録日 | 2024-06-11 | | 公開日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Improved correlations with score, hit-rate, and affinity as docking library and testing scale increase
To Be Published
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3N27
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