5FNT
 
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | 分子名称: | (3S)-3-{4-Chloro-3-[(N-methylbenzenesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)propanoic acid, CHLORIDE ION, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | 著者 | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | | 登録日 | 2015-11-16 | | 公開日 | 2016-04-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
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5FZJ
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | 分子名称: | 2,6-DIMETHYL-4H-PYRANO[3,4-D][1,3]OXAZOL-4-ONE, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | 著者 | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | | 登録日 | 2016-03-14 | | 公開日 | 2016-04-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
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5FNS
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | 分子名称: | (3s)-{4-Chloro-3-[(N-methylmethanesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl) propanoic acid, CHLORIDE ION, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | 著者 | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | | 登録日 | 2015-11-16 | | 公開日 | 2016-04-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
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5FNU
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | 分子名称: | (3S)-3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(4-methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)phenyl)propanoic acid, CHLORIDE ION, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | 著者 | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | | 登録日 | 2015-11-16 | | 公開日 | 2016-04-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
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5FNR
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | 分子名称: | (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | 著者 | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | | 登録日 | 2015-11-16 | | 公開日 | 2016-04-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
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5FNQ
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | 分子名称: | 3-(4-CHLOROPHENYL)PROPANOIC ACID, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | 著者 | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | | 登録日 | 2015-11-16 | | 公開日 | 2016-04-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
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5FZN
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | 分子名称: | KELCH-LIKE ECH-ASSOCIATED PROTEIN 1, SULFATE ION, benzenesulfonamide | | 著者 | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | | 登録日 | 2016-03-15 | | 公開日 | 2016-04-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
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8G9Z
 | | High-resolution crystal structure of the human selenomethionine-derived SepSecS-tRNASec complex | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, O-phosphoseryl-tRNA(Sec) selenium transferase, ... | | 著者 | Puppala, A, Simonovic, M, Castillo Suchkou, J. | | 登録日 | 2023-02-22 | | 公開日 | 2023-04-05 | | 最終更新日 | 2023-05-17 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | Structural basis for the tRNA-dependent activation of the terminal complex of selenocysteine synthesis in humans.
Nucleic Acids Res., 51, 2023
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7L1T
 | | Crystal structure of human holo SepSecS | | 分子名称: | (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, O-phosphoseryl-tRNA(Sec) selenium transferase, PHOSPHATE ION | | 著者 | Puppala, A, Castillo Suchkou, J, Simonovic, M. | | 登録日 | 2020-12-15 | | 公開日 | 2022-02-09 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Structural basis for the tRNA-dependent activation of the terminal complex of selenocysteine synthesis in humans.
Nucleic Acids Res., 2023
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6LOX
 | | Crystal Structure of human glutaminase with macrocyclic inhibitor | | 分子名称: | (E)-15,22-Dioxa-4,11-diaza-5(2,5)-thiadiazola-10(3,6)-pyridazina-1,14(1,3)-dibenzenacyclodocosaphan-18-ene-3,12-dione, Glutaminase kidney isoform, mitochondrial | | 著者 | Bian, J, Li, Z, Xu, X, Wang, J, Li, L. | | 登録日 | 2020-01-07 | | 公開日 | 2021-01-13 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Structure-Enabled Discovery of Novel Macrocyclic Inhibitors Targeting Glutaminase 1 Allosteric Binding Site.
J.Med.Chem., 64, 2021
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5W8J
 | | Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 29 | | 分子名称: | 2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Lukacs, C.M, Moulin, A. | | 登録日 | 2017-06-21 | | 公開日 | 2018-01-17 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH).
J. Med. Chem., 60, 2017
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5W8K
 | | Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 29 and NADH | | 分子名称: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, GLYCEROL, ... | | 著者 | Lukacs, C.M, Dranow, D.M. | | 登録日 | 2017-06-21 | | 公開日 | 2018-01-17 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH).
J. Med. Chem., 60, 2017
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8B2R
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5W8I
 | | Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 23 and Zinc | | 分子名称: | 2-[3-(3,4-difluorophenyl)-5-hydroxy-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid, CITRIC ACID, DIMETHYL SULFOXIDE, ... | | 著者 | Lukacs, C.M, Abendroth, J. | | 登録日 | 2017-06-21 | | 公開日 | 2018-01-17 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH).
J. Med. Chem., 60, 2017
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5W8L
 | | Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 59 and NADH | | 分子名称: | 1,2-ETHANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid, ... | | 著者 | Davies, D.R, Dranow, D.M. | | 登録日 | 2017-06-21 | | 公開日 | 2018-01-17 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH).
J. Med. Chem., 60, 2017
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5W8H
 | | Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 11 | | 分子名称: | 2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid, ACETATE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Lukacs, C.M, Dranow, D.M. | | 登録日 | 2017-06-21 | | 公開日 | 2018-01-17 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH).
J. Med. Chem., 60, 2017
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6G0Y
 | | X-ray structure of M-21 protein complex | | 分子名称: | Matrix M2-1, Phosphoprotein, ZINC ION | | 著者 | Edwards, T.A, Barr, J. | | 登録日 | 2018-03-20 | | 公開日 | 2018-11-14 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.42 Å) | | 主引用文献 | The Structure of the Human Respiratory Syncytial Virus M2-1 Protein Bound to the Interaction Domain of the Phosphoprotein P Defines the Orientation of the Complex.
Mbio, 9, 2018
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6Y3B
 | | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2110 | | 分子名称: | 1-[(8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, GLYCEROL, Genome polyprotein, ... | | 著者 | Huber, S, Heine, A, Steinmetzer, T. | | 登録日 | 2020-02-18 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
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7MDL
 | | High-resolution crystal structure of human SepSecS-tRNASec complex | | 分子名称: | (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, CITRATE ANION, O-phosphoseryl-tRNA(Sec) selenium transferase, ... | | 著者 | Puppala, A, French, R.L, Simonovic, M. | | 登録日 | 2021-04-05 | | 公開日 | 2022-11-09 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | | 主引用文献 | Structural basis for the tRNA-dependent activation of the terminal complex of selenocysteine synthesis in humans.
Nucleic Acids Res., 2023
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5ZOB
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6KK3
 | | Crystal structure of Zika NS2B-NS3 protease with compound 4 | | 分子名称: | 1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(26),24,27-trien-10-yl]guanidine, Genome polyprotein | | 著者 | Quek, J.P. | | 登録日 | 2019-07-23 | | 公開日 | 2020-06-17 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
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6KK4
 | | Crystal structure of Zika NS2B-NS3 protease with compound 9 | | 分子名称: | 1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine, GLYCEROL, NS3 protease, ... | | 著者 | Quek, J.P. | | 登録日 | 2019-07-23 | | 公開日 | 2020-06-17 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | | 主引用文献 | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
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6KK5
 | | Crystal structure of Zika NS2B-NS3 protease with compound 15 | | 分子名称: | 1-[(5~{S},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, NS3 protease, Serine protease subunit NS2B | | 著者 | Quek, J.P. | | 登録日 | 2019-07-23 | | 公開日 | 2020-06-17 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
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5ZMS
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6KK2
 | | Crystal structure of Zika NS2B-NS3 protease with compound 2 | | 分子名称: | 1-[(10~{S},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(27),24(28),25-trien-10-yl]guanidine, NS3 protease, Serine protease subunit NS2B | | 著者 | Quek, J.P. | | 登録日 | 2019-07-23 | | 公開日 | 2020-06-17 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
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