7RT5
| Crystal structure of KRAS G12D with compound 36 (4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine) bound | 分子名称: | 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | 著者 | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | 登録日 | 2021-08-12 | 公開日 | 2021-12-22 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | 主引用文献 | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
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7RT3
| Crystal Structure of KRAS G12D with compound 24 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound | 分子名称: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | 著者 | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | 登録日 | 2021-08-12 | 公開日 | 2021-12-22 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | 主引用文献 | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
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1B9N
| REGULATOR FROM ESCHERICHIA COLI | 分子名称: | NICKEL (II) ION, PROTEIN (MODE) | 著者 | Hall, D.R, Gourley, D.G, Hunter, W.N. | 登録日 | 1999-02-12 | 公開日 | 2000-03-15 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | 主引用文献 | The high-resolution crystal structure of the molybdate-dependent transcriptional regulator (ModE) from Escherichia coli: a novel combination of domain folds. EMBO J., 18, 1999
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1AUC
| HUMAN THIOREDOXIN (OXIDIZED WITH DIAMIDE) | 分子名称: | THIOREDOXIN | 著者 | Anderson, J.F, Sanders, D.A.R, Gasdaska, J, Weichsel, A, Powis, G, Montfort, W.R. | 登録日 | 1997-08-22 | 公開日 | 1998-02-25 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Human thioredoxin homodimers: regulation by pH, role of aspartate 60, and crystal structure of the aspartate 60 --> asparagine mutant. Biochemistry, 36, 1997
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7SP5
| Crystal Structure of a Eukaryotic Phosphate Transporter | 分子名称: | PHOSPHATE ION, Phosphate transporter, nonyl beta-D-glucopyranoside | 著者 | Stroud, R.M, Pedersen, B.P, Kumar, H, Waight, A.B, Risenmay, A.J, Roe-Zurz, Z, Chau, B.H, Schlessinger, A, Bonomi, M, Harries, W, Sali, A, Johri, A.K, Finer-Moore, J. | 登録日 | 2021-11-02 | 公開日 | 2021-11-17 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Crystal structure of a eukaryotic phosphate transporter. Nature, 496, 2013
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7RT4
| KRAS G12D in complex with Compound 5B (7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine) | 分子名称: | 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ... | 著者 | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | 登録日 | 2021-08-12 | 公開日 | 2021-12-22 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor. J.Med.Chem., 65, 2022
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1AVX
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8A0K
| crystal structure of the kinetoplastid kinetochore protein Trypanosoma brucei KKT3 Divergent Polo-Box domain | 分子名称: | DI(HYDROXYETHYL)ETHER, Protein kinase, putative | 著者 | Ishii, M, Ludzia, P, Marciano, G, Allen, W, Nerusheva, O.O, Akiyoshi, B. | 登録日 | 2022-05-27 | 公開日 | 2022-06-15 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.92 Å) | 主引用文献 | Divergent polo boxes in KKT2 bind KKT1 to initiate the kinetochore assembly cascade in Trypanosoma brucei. Mol.Biol.Cell, 33, 2022
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1B0U
| ATP-BINDING SUBUNIT OF THE HISTIDINE PERMEASE FROM SALMONELLA TYPHIMURIUM | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, HISTIDINE PERMEASE | 著者 | Hung, L.-W, Wang, I.X, Nikaido, K, Liu, P.-Q, Ames, G.F.-L, Kim, S.-H. | 登録日 | 1998-11-12 | 公開日 | 1999-11-17 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Crystal structure of the ATP-binding subunit of an ABC transporter. Nature, 396, 1998
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4LZ3
| F95H Epi-isozizaene synthase: Complex with Mg, inorganic pyrophosphate and benzyl triethyl ammonium cation | 分子名称: | Epi-isozizaene synthase, GLYCEROL, HYDROGENPHOSPHATE ION, ... | 著者 | Li, R, Chou, W, Himmelberger, J.A, Litwin, K, Harris, G, Cane, D.E, Christianson, D.W. | 登録日 | 2013-07-31 | 公開日 | 2013-12-18 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.095 Å) | 主引用文献 | Reprogramming the Chemodiversity of Terpenoid Cyclization by Remolding the Active Site Contour of epi-Isozizaene Synthase. Biochemistry, 53, 2014
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1BA3
| FIREFLY LUCIFERASE IN COMPLEX WITH BROMOFORM | 分子名称: | LUCIFERASE, TRIBROMOMETHANE | 著者 | Franks, N.P, Jenkins, A, Conti, E, Lieb, W.R, Brick, P. | 登録日 | 1998-04-21 | 公開日 | 1998-11-11 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structural basis for the inhibition of firefly luciferase by a general anesthetic. Biophys.J., 75, 1998
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3QV6
| Crystal structure of Leishmania mexicana pyruvate kinase(LmPYK)in complex with acid blue 80. | 分子名称: | 3-({4-[(2,4-dimethyl-5-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)-2,4,6-trimethylbenzenesulfonic acid, PHOSPHATE ION, POTASSIUM ION, ... | 著者 | Morgan, H.P, Auld, D.S, McNae, I.W, Nowicki, M.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | 登録日 | 2011-02-25 | 公開日 | 2011-06-29 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | 主引用文献 | The trypanocidal drug suramin and other trypan blue mimetics are inhibitors of pyruvate kinases and bind to the adenosine site. J.Biol.Chem., 286, 2011
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5ZUJ
| Binding and Enhanced Binding between Key Immunity Proteins TRAF6 and TIFA | 分子名称: | TNF receptor-associated factor 6, peptide 170-184 from TRAF-interacting protein with FHA domain-containing protein A | 著者 | Huang, W.C, Maestre-Reyna, M, Hsiao, T.C, Tsai, M.D. | 登録日 | 2018-05-07 | 公開日 | 2018-12-05 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Binding and Enhanced Binding between Key Immunity Proteins TRAF6 and TIFA. Chembiochem, 20, 2019
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6A0E
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7T49
| Structure of SARS-CoV-2 3CL protease in complex with inhibitor 10c | 分子名称: | (1R,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | 著者 | Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | 登録日 | 2021-12-09 | 公開日 | 2021-12-22 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
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7T4B
| Structure of SARS-CoV-2 3CL protease in complex with inhibitor 14c | 分子名称: | (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | 著者 | Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | 登録日 | 2021-12-09 | 公開日 | 2021-12-22 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
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7T40
| Structure of MERS 3CL protease in complex with inhibitor 10c | 分子名称: | (1R,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | 著者 | Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | 登録日 | 2021-12-09 | 公開日 | 2021-12-22 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
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1B9M
| REGULATOR FROM ESCHERICHIA COLI | 分子名称: | NICKEL (II) ION, PROTEIN (MODE) | 著者 | Hall, D.R, Gourley, D.G, Hunter, W.N. | 登録日 | 1999-02-12 | 公開日 | 2000-03-15 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | The high-resolution crystal structure of the molybdate-dependent transcriptional regulator (ModE) from Escherichia coli: a novel combination of domain folds. EMBO J., 18, 1999
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4D3Z
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7T42
| Structure of SARS-CoV-2 3CL protease in complex with inhibitor 2c | 分子名称: | (1R,2S)-1-hydroxy-2-{[N-({[2-(2-methylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | 著者 | Liu, L, Lovell, S, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | 登録日 | 2021-12-09 | 公開日 | 2021-12-22 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
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7T4A
| Structure of SARS-CoV-2 3CL protease in complex with inhibitor 11c | 分子名称: | (1R,2S)-2-[(N-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | 著者 | Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | 登録日 | 2021-12-09 | 公開日 | 2021-12-22 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
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7T3Y
| Structure of MERS 3CL protease in complex with inhibitor 8c | 分子名称: | (1R,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | 著者 | Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | 登録日 | 2021-12-09 | 公開日 | 2021-12-22 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
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1SJJ
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7T3Z
| Structure of MERS 3CL protease in complex with inhibitor 9c | 分子名称: | (1R,2S)-2-{[N-({[(2r,4R)-7-acetyl-7-azaspiro[3.5]non-5-en-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[7-(phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, 3C-like proteinase | 著者 | Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O. | 登録日 | 2021-12-09 | 公開日 | 2021-12-22 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease. J.Med.Chem., 65, 2022
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4LZ0
| A236G Epi-isozizaene synthase: Complex with Mg, inorganic pyrophosphate and benzyl triethyl ammonium cation | 分子名称: | Epi-isozizaene synthase, MAGNESIUM ION, N-benzyl-N,N-diethylethanaminium, ... | 著者 | Li, R, Chou, W, Himmelberger, J.A, Litwin, K, Harris, G, Cane, D.E, Christianson, D.W. | 登録日 | 2013-07-31 | 公開日 | 2013-12-18 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.754 Å) | 主引用文献 | Reprogramming the Chemodiversity of Terpenoid Cyclization by Remolding the Active Site Contour of epi-Isozizaene Synthase. Biochemistry, 53, 2014
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