7AR6
 
 | | Structure of apo SARS-CoV-2 Main Protease with large beta angle, space group C2. | | 分子名称: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE | | 著者 | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Andaleeb, H, Werner, N, Falke, S, Hinrichs, W, Alves Franca, B, Schwinzer, M, Brognaro, H, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Boger, J, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2020-10-23 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7B83
 | | Structure of SARS-CoV-2 Main Protease bound to pyrithione zinc | | 分子名称: | 3C-like proteinase, 9-oxa-7-thia-1-azonia-8$l^{2}-zincabicyclo[4.3.0]nona-1,3,5-triene, CHLORIDE ION, ... | | 著者 | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2020-12-12 | | 公開日 | 2021-01-13 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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8BA5
 | | Crystal structure of the DNMT3A ADD domain | | 分子名称: | 1,2-ETHANEDIOL, DNA (cytosine-5)-methyltransferase 3A, MAGNESIUM ION, ... | | 著者 | Linhard, V, Kunert, S, Wollenhaupt, J, Broehm, A, Schwalbe, H, Jeltsch, A. | | 登録日 | 2022-10-11 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | The MECP2-TRD domain interacts with the DNMT3A-ADD domain at the H3-tail binding site.
Protein Sci., 32, 2023
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8BOI
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 9 | | 分子名称: | 4-methyl-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide, Ephrin type-A receptor 2 | | 著者 | Linhard, V, Witt, K, Gande, S, Wollenhaupt, J, Lennartz, F, Weiss, M.S, Schwalbe, H. | | 登録日 | 2022-11-15 | | 公開日 | 2023-03-08 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor.
Chemistry, 29, 2023
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8BOD
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 20 | | 分子名称: | Ephrin type-A receptor 2, ~{N}-[3,5-bis(chloranyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide | | 著者 | Linhard, V, Witt, K, Gande, S, Wollenhaupt, J, Lennartz, F, Weiss, M.S, Schwalbe, H. | | 登録日 | 2022-11-15 | | 公開日 | 2023-03-08 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor.
Chemistry, 29, 2023
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8BOH
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 8 | | 分子名称: | 4-methyl-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide, Ephrin type-A receptor 2 | | 著者 | Linhard, V, Witt, K, Gande, S, Wollenhaupt, J, Lennartz, F, Weiss, M.S, Schwalbe, H. | | 登録日 | 2022-11-15 | | 公開日 | 2023-03-08 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor.
Chemistry, 29, 2023
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8BOK
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 11 | | 分子名称: | Ephrin type-A receptor 2, ~{N}-(3,5-dimethoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide | | 著者 | Linhard, V, Witt, K, Gande, S, Wollenhaupt, J, Lennartz, F, Weiss, M.S, Schwalbe, H. | | 登録日 | 2022-11-15 | | 公開日 | 2023-03-08 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor.
Chemistry, 29, 2023
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8BOG
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 7 | | 分子名称: | Ephrin type-A receptor 2, ~{N}-[4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide | | 著者 | Linhard, V, Witt, K, Gande, S, Wollenhaupt, J, Lennartz, F, Weiss, M.S, Schwalbe, H. | | 登録日 | 2022-11-15 | | 公開日 | 2023-03-08 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor.
Chemistry, 29, 2023
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8BOM
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 14 | | 分子名称: | Ephrin type-A receptor 2, ~{N}-(3-methoxyphenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide | | 著者 | Linhard, V, Witt, K, Gande, S, Wollenhaupt, J, Lennartz, F, Weiss, M.S, Schwalbe, H. | | 登録日 | 2022-11-15 | | 公開日 | 2023-03-08 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor.
Chemistry, 29, 2023
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8BOF
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 12 | | 分子名称: | 4-methyl-~{N}-(3-methylphenyl)-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide, Ephrin type-A receptor 2 | | 著者 | Linhard, V, Witt, K, Gande, S, Wollenhaupt, J, Lennartz, F, Weiss, M.S, Schwalbe, H. | | 登録日 | 2022-11-15 | | 公開日 | 2023-03-08 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Optimization of the Lead Compound NVP-BHG712 as a Colorectal Cancer Inhibitor.
Chemistry, 29, 2023
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8OGN
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry A09 | | 分子名称: | Cyclic di-AMP synthase CdaA, MAGNESIUM ION, [1,2]thiazolo[5,4-b]pyridin-3-amine | | 著者 | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | 登録日 | 2023-03-20 | | 公開日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | | 主引用文献 | CdaA in complex with fragment F2X-Entry A09
To Be Published
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8OGQ
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry B06 | | 分子名称: | (1S)-1-(4-nitrophenyl)ethan-1-ol, Cyclic di-AMP synthase CdaA, MAGNESIUM ION | | 著者 | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | 登録日 | 2023-03-20 | | 公開日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry B06
To Be Published
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8OGU
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry C07 | | 分子名称: | 3,4-dihydro-1~{H}-quinolin-2-one, Cyclic di-AMP synthase CdaA, MAGNESIUM ION | | 著者 | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | 登録日 | 2023-03-20 | | 公開日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | | 主引用文献 | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry C07
To Be Published
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8OGM
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8OGO
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry A12 | | 分子名称: | 3-(propan-2-yl)-1,2,4-oxadiazol-5(4H)-one, Cyclic di-AMP synthase CdaA, MAGNESIUM ION | | 著者 | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | 登録日 | 2023-03-20 | | 公開日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | | 主引用文献 | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry A12
To Be Published
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8OGR
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry B07 | | 分子名称: | Cyclic di-AMP synthase CdaA, MAGNESIUM ION, N-[3-(diethylamino)phenyl]ethanamide | | 著者 | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | 登録日 | 2023-03-20 | | 公開日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry B07
To Be Published
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8OGV
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry C08 | | 分子名称: | (3S)-3-hydroxy-2-methyl-2,3-dihydro-1H-isoindol-1-one, Cyclic di-AMP synthase CdaA, MAGNESIUM ION | | 著者 | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | 登録日 | 2023-03-20 | | 公開日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry C08
To Be Published
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8OH0
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D08 | | 分子名称: | 1-(2-ethylsulfonylethyl)-1,3,3-trimethyl-urea, Cyclic di-AMP synthase CdaA, MAGNESIUM ION | | 著者 | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | 登録日 | 2023-03-20 | | 公開日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | | 主引用文献 | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D08
To Be Published
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8OH1
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry E04 | | 分子名称: | 3-phenyl-1,2-oxazol-5-amine, Cyclic di-AMP synthase CdaA, MAGNESIUM ION | | 著者 | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | 登録日 | 2023-03-20 | | 公開日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | | 主引用文献 | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry E04
To Be Published
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8OGP
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry B03 | | 分子名称: | 2-[(1~{S})-1-azanylpropyl]phenol, Cyclic di-AMP synthase CdaA, MAGNESIUM ION | | 著者 | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | 登録日 | 2023-03-20 | | 公開日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | | 主引用文献 | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry B03
To Be Published
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8OGY
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D04 | | 分子名称: | Cyclic di-AMP synthase CdaA, MAGNESIUM ION, methyl 4-fluoro-L-phenylalaninate | | 著者 | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | 登録日 | 2023-03-20 | | 公開日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.23 Å) | | 主引用文献 | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D04
To Be Published
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8OGS
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry B08 | | 分子名称: | Cyclic di-AMP synthase CdaA, MAGNESIUM ION, ethyl 1,3-dihydro-2H-pyrrolo[3,4-c]pyridine-2-carboxylate | | 著者 | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | 登録日 | 2023-03-20 | | 公開日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry B08
To Be Published
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8OGZ
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D06 | | 分子名称: | (3-methoxyphenyl)-pyrrol-1-yl-methanone, Cyclic di-AMP synthase CdaA, MAGNESIUM ION | | 著者 | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | 登録日 | 2023-03-20 | | 公開日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.14 Å) | | 主引用文献 | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D06
To Be Published
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8OGT
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry C04 | | 分子名称: | 2-hydrazinyl-4-methoxypyrimidine, Cyclic di-AMP synthase CdaA, MAGNESIUM ION | | 著者 | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | 登録日 | 2023-03-20 | | 公開日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry C04
To Be Published
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8OGW
 | | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D02 | | 分子名称: | Cyclic di-AMP synthase CdaA, MAGNESIUM ION, ~{N}-[5-azanyl-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide | | 著者 | Garbers, T.B, Neumann, P, Wollenhaupt, J, Weiss, M.S, Ficner, R. | | 登録日 | 2023-03-20 | | 公開日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | | 主引用文献 | PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry D02
To Be Published
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