6LRC
 
 | | Human cGAS catalytic domain bound with the inhibitor PF-06928215 | | 分子名称: | (1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid, Cyclic GMP-AMP synthase, ZINC ION | | 著者 | Zhao, W.F, Xu, Y.C. | | 登録日 | 2020-01-15 | | 公開日 | 2020-06-24 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.831 Å) | | 主引用文献 | In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
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6LRL
 | | Human cGAS catalytic domain bound with compound s2 | | 分子名称: | 3-[[5-(1,2,4-triazol-4-yl)-4H-1,2,4-triazol-3-yl]carbonylamino]benzoic acid, Cyclic GMP-AMP synthase, ZINC ION | | 著者 | Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C. | | 登録日 | 2020-01-16 | | 公開日 | 2020-06-24 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.655 Å) | | 主引用文献 | In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
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6LRJ
 | | Human cGAS catalytic domain bound with compound 23 | | 分子名称: | 4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxidanylidene-butanoic acid, Cyclic GMP-AMP synthase, ZINC ION | | 著者 | Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C. | | 登録日 | 2020-01-16 | | 公開日 | 2020-06-24 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
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5FT3
 | | Aedes aegypti GSTe2 | | 分子名称: | GLUTATHIONE, GLUTATHIONE S-TRANSFERASE EPSILON 2 | | 著者 | Yunta, C. | | 登録日 | 2016-01-11 | | 公開日 | 2017-02-22 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.431 Å) | | 主引用文献 | A Simple Test for the Determination of Ddt on Sprayed Surfaces
To be Published
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5ABW
 | | Neutrophil elastase inhibitors for the treatment of (cardio)pulmonary diseases | | 分子名称: | 1-(3-CHLOROPHENYL)-5-(3,5-DIMETHYLISOXAZOL-4-YL)-6-METHYL-N-[4-(METHYLSULFONYL)BENZYL]-2-OXO-1,2-DIHYDROPYRIDINE-3-CARBOXAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | 著者 | von Nussbaum, F, Li, V.M, Schaefer, M. | | 登録日 | 2015-08-10 | | 公開日 | 2015-08-19 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Neutrophil elastase inhibitors for the treatment of (cardio)pulmonary diseases: Into clinical testing with pre-adaptive pharmacophores.
Bioorg. Med. Chem. Lett., 25, 2015
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6LRI
 | | Human cGAS catalytic domain bound with compound 17 | | 分子名称: | 3-[5-(2-hydroxy-2-oxoethyl)-3-oxidanylidene-[1,2,4]triazino[2,3-a]benzimidazol-2-yl]propanoic acid, Cyclic GMP-AMP synthase, ZINC ION | | 著者 | Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C. | | 登録日 | 2020-01-16 | | 公開日 | 2020-06-24 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
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6LRE
 | | Human cGAS catalytic domain bound with compound 3 | | 分子名称: | 1,3-bis(oxidanylidene)benzo[de]isoquinoline-6,7-dicarboxylic acid, Cyclic GMP-AMP synthase, ZINC ION | | 著者 | Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C. | | 登録日 | 2020-01-16 | | 公開日 | 2020-06-24 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
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6LRK
 | | Human cGAS catalytic domain bound with compound 40 | | 分子名称: | (3R)-1-pyrrolo[1,2-a]quinoxalin-4-ylpiperidine-3-carboxylic acid, Cyclic GMP-AMP synthase, ZINC ION | | 著者 | Zhao, W.F, Xiong, M.Y, Yuan, X.J, Sun, H.B, Xu, Y.C. | | 登録日 | 2020-01-16 | | 公開日 | 2020-06-24 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing.
J.Chem.Inf.Model., 60, 2020
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7TXE
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7U2V
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5UOI
 | | Solution structure of the de novo mini protein HHH_rd1_0142 | | 分子名称: | HHH_rd1_0142 | | 著者 | Houliston, S, Rocklin, G.J, Lemak, A, Carter, L, Chidyausiku, T.M, Baker, D, Arrowsmith, C.H. | | 登録日 | 2017-01-31 | | 公開日 | 2017-07-26 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Global analysis of protein folding using massively parallel design, synthesis, and testing.
Science, 357, 2017
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5UYO
 | | Solution NMR structure of the de novo mini protein HEEH_rd4_0097 | | 分子名称: | HEEH_rd4_0097 | | 著者 | Lemak, A, Rocklin, G.J, Houliston, S, Carter, L, Chidyausiku, T.M, Baker, D, Arrowsmith, C.H. | | 登録日 | 2017-02-24 | | 公開日 | 2017-07-26 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Global analysis of protein folding using massively parallel design, synthesis, and testing.
Science, 357, 2017
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5UP5
 | | Solution structure of the de novo mini protein EHEE_rd1_0284 | | 分子名称: | EHEE_rd1_0284 | | 著者 | Houliston, S, Rocklin, G.J, Lemak, A, Carter, L, Chidyausiku, T.M, Baker, D, Arrowsmith, C.H. | | 登録日 | 2017-02-01 | | 公開日 | 2017-07-26 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Global analysis of protein folding using massively parallel design, synthesis, and testing.
Science, 357, 2017
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5UP1
 | | Solution structure of the de novo mini protein EEHEE_rd3_1049 | | 分子名称: | EEHEE_rd3_1049 | | 著者 | Houliston, S, Rocklin, G.J, Lemak, A, Carter, L, Chidyausiku, T.M, Baker, D, Arrowsmith, C.H. | | 登録日 | 2017-02-01 | | 公開日 | 2017-07-26 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Global analysis of protein folding using massively parallel design, synthesis, and testing.
Science, 357, 2017
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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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9C8J
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9C84
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9C6P
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9C83
 | | X-ray crystal structure of AmpC beta-lactamase with inhibitor | | 分子名称: | AmpC Beta-lactamase, N-[(3M)-3-(5-chloro-1,2,3-thiadiazol-4-yl)phenyl]-5-methyl-3-oxo-2,3-dihydro-1,2-oxazole-4-sulfonamide | | 著者 | Liu, F, Shoichet, B.K. | | 登録日 | 2024-06-11 | | 公開日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.9 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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8FVZ
 | | PiPT Y150A | | 分子名称: | CITRATE ANION, PHOSPHATE ION, Phosphate transporter | | 著者 | Gupta, M, Finer-Moore, J, Stroud, R.M. | | 登録日 | 2023-01-20 | | 公開日 | 2024-01-03 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | Roles of PiPT residues in phosphate binding and transport tested by mutagenesis
To be published
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6YFW
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6YFX
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6YRY
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6YGK
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6Z0D
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