5T0H
| Structural basis for dynamic regulation of the human 26S proteasome | 分子名称: | 26S protease regulatory subunit 10B, 26S protease regulatory subunit 4, 26S protease regulatory subunit 6A, ... | 著者 | Chen, S, Wu, J, Lu, Y, Ma, Y.B, Lee, B.H, Yu, Z, Ouyang, Q, Finley, D, Kirschner, M.W, Mao, Y. | 登録日 | 2016-08-16 | 公開日 | 2016-10-19 | 最終更新日 | 2016-11-30 | 実験手法 | ELECTRON MICROSCOPY (6.8 Å) | 主引用文献 | Structural basis for dynamic regulation of the human 26S proteasome. Proc.Natl.Acad.Sci.USA, 113, 2016
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5NEM
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5UY8
| Crystal structure of AICARFT bound to an antifolate | 分子名称: | 5-[(5S)-5-ethyl-5-methyl-6-oxo-1,4,5,6-tetrahydropyridin-3-yl]-N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)thiophene-2-sulfonamide, AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE, Bifunctional purine biosynthesis protein PURH, ... | 著者 | Wang, J, Wang, Y, Fales, K.R, Atwell, S, Clawson, D. | 登録日 | 2017-02-23 | 公開日 | 2018-01-10 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | 主引用文献 | Discovery of N-(6-Fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide (LSN 3213128), a Potent and Selective Nonclassical Antifolate Aminoimidazole-4-carboxamide Ribonucleotide Formyltransferase (AICARFT) Inhibitor Effective at Tumor Suppression in a Cancer Xenograft Model. J. Med. Chem., 60, 2017
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5UZ0
| Crystal structure of AICARFT bound to an antifolate | 分子名称: | AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE, Bifunctional purine biosynthesis protein PURH, MAGNESIUM ION, ... | 著者 | Atwell, S, Wang, Y, Fales, K.R, Clawson, D, Wang, J. | 登録日 | 2017-02-24 | 公開日 | 2018-01-10 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Discovery of N-(6-Fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide (LSN 3213128), a Potent and Selective Nonclassical Antifolate Aminoimidazole-4-carboxamide Ribonucleotide Formyltransferase (AICARFT) Inhibitor Effective at Tumor Suppression in a Cancer Xenograft Model. J. Med. Chem., 60, 2017
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5O9Q
| Crystal structure of ScGas2 in complex with compound 6 | 分子名称: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(phenylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol, 1,3-beta-glucanosyltransferase GAS2, beta-D-glucopyranose-(1-3)-beta-D-glucopyranose-(1-3)-beta-D-glucopyranose | 著者 | Delso, I, Valero-Gonzalez, J, Gomollon-Bel, F, Castro-Lopez, J, Fang, W, Navratilova, I, Van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R. | 登録日 | 2017-06-20 | 公開日 | 2018-05-02 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Inhibitors against Fungal Cell Wall Remodeling Enzymes. ChemMedChem, 13, 2018
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5O1V
| Crystal structure of WNK3 kinase domain in a monophosphorylated apo state (A-loop swapped) | 分子名称: | 1,2-ETHANEDIOL, Serine/threonine-protein kinase WNK3 | 著者 | Pinkas, D.M, Bufton, J.C, Kupinska, K, Wang, D, Fairhead, M, Kopec, J, Sethi, R, Dixon-Clarke, S.E, Chalk, R, Berridge, G, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | 登録日 | 2017-05-19 | 公開日 | 2017-06-28 | 最終更新日 | 2019-10-16 | 実験手法 | X-RAY DIFFRACTION (1.723 Å) | 主引用文献 | Crystal structure of WNK3 kinase domain in a monophosphorylated apo state (A-loop swapped) To Be Published
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5OA2
| Crystal structure of ScGas2 in complex with compound 8 | 分子名称: | 1,2-ETHANEDIOL, 1,3-beta-glucanosyltransferase GAS2, SULFATE ION, ... | 著者 | Delso, I, Valero-Gonzalez, J, Gomollon-Bel, F, Castro-Lopez, J, Fang, W, Navratilova, I, Van Aalten, D, Tejero, T, Merino, P, Hurtado-Guerrero, R. | 登録日 | 2017-06-20 | 公開日 | 2018-05-02 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Inhibitors against Fungal Cell Wall Remodeling Enzymes. ChemMedChem, 13, 2018
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5OQU
| The crystal structure of CK2alpha in complex with compound 5 | 分子名称: | ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ... | 著者 | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | 登録日 | 2017-08-14 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.324 Å) | 主引用文献 | Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
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5OUL
| The crystal structure of CK2alpha in complex with compound 9 | 分子名称: | ACETATE ION, Casein kinase II subunit alpha, [3-chloranyl-4-(3-fluorophenyl)phenyl]methanamine, ... | 著者 | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | 登録日 | 2017-08-24 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | 主引用文献 | Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
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5OWB
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5ORJ
| The crystal structure of CK2alpha in complex with compound 3 | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, Casein kinase II subunit alpha, INOSITOL HEXAKISPHOSPHATE, ... | 著者 | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | 登録日 | 2017-08-16 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
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5OKU
| R. palustris Rpa4515 with adipate | 分子名称: | ACETIC ACID, GLYCEROL, SULFATE ION, ... | 著者 | Rosa, L, Rafferty, J, Kelly, D, Dix, S.R. | 登録日 | 2017-07-25 | 公開日 | 2017-11-08 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | 主引用文献 | Structural basis for high-affinity adipate binding to AdpC (RPA4515), an orphan periplasmic-binding protein from the tripartite tricarboxylate transporter (TTT) family in Rhodopseudomonas palustris. FEBS J., 284, 2017
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5T8V
| Chaetomium thermophilum cohesin loader SCC2, C-terminal fragment | 分子名称: | CITRIC ACID, Putative uncharacterized protein | 著者 | Tomchick, D.R, Yu, H, Kikuchi, S, Ouyang, Z, Borek, D, Otwinowski, Z. | 登録日 | 2016-09-08 | 公開日 | 2016-10-19 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.798 Å) | 主引用文献 | Crystal structure of the cohesin loader Scc2 and insight into cohesinopathy. Proc.Natl.Acad.Sci.USA, 113, 2016
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5V4Y
| X-ray crystal structure of wild type HIV-1 protease in complex with GRL-09510 | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, Protease | 著者 | Yedidi, R.S, Delino, N.S, Das, D, Kaufman, J.D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | 登録日 | 2017-03-11 | 公開日 | 2017-09-13 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | GRL-09510, a Unique P2-Crown-Tetrahydrofuranylurethane -Containing HIV-1 Protease Inhibitor, Maintains Its Favorable Antiviral Activity against Highly-Drug-Resistant HIV-1 Variants in vitro. Sci Rep, 7, 2017
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5Q0L
| Ligand binding to FARNESOID-X-RECEPTOR | 分子名称: | (2S)-N,2-dicyclohexyl-2-{2-[4-(hydroxymethyl)phenyl]-1H-benzimidazol-1-yl}acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-05-31 | 公開日 | 2017-07-05 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
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5Q0Y
| Ligand binding to FARNESOID-X-RECEPTOR | 分子名称: | (2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[6-(1H-pyrazol-1-yl)pyridin-3-yl]-1H-benzimidazol-1-yl}acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-05-31 | 公開日 | 2017-07-05 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
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5Q1F
| Ligand binding to FARNESOID-X-RECEPTOR | 分子名称: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, trans-4-({(2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5-fluoro-1H-benzimidazol-1-yl]acetyl}amino)cyclohexane-1-carboxylic acid | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-05-31 | 公開日 | 2017-07-05 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
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5Q0S
| Ligand binding to FARNESOID-X-RECEPTOR | 分子名称: | (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(2-cyanophenyl)-2-cyclohexylacetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-05-31 | 公開日 | 2017-07-05 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
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5Q17
| Ligand binding to FARNESOID-X-RECEPTOR | 分子名称: | 4-({5-bromo-2-oxo-1'-[(thiophen-2-yl)sulfonyl]spiro[indole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid, Bile acid receptor, Nuclear receptor coactivator peptide SRC2 | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-05-31 | 公開日 | 2017-07-05 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
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5Q1H
| Ligand binding to FARNESOID-X-RECEPTOR | 分子名称: | (2S)-N,2-dicyclohexyl-2-{2-[4-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazol-1-yl}acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-05-31 | 公開日 | 2017-07-05 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J. Comput. Aided Mol. Des., 32, 2018
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5UQH
| Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Campylobacter jejuni in the complex with inhibitor p182 | 分子名称: | 1,2-ETHANEDIOL, INOSINIC ACID, ISOPROPYL ALCOHOL, ... | 著者 | Kim, Y, Maltseva, N, Makowska-Grzyska, M, Gu, M, Gollapalli, D, Hedstrom, L, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2017-02-08 | 公開日 | 2017-03-01 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.201 Å) | 主引用文献 | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Mycobacterium tuberculosis in the presence of TBK6 To Be Published
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5OS7
| The crystal structure of CK2alpha in complex with compound 4 | 分子名称: | ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, ... | 著者 | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | 登録日 | 2017-08-17 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | 主引用文献 | Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
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5OSZ
| The crystal structure of CK2alpha in complex with compound 23 | 分子名称: | 2-(1~{H}-benzimidazol-2-yl)ethyl-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]azanium, ACETATE ION, Casein kinase II subunit alpha | 著者 | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | 登録日 | 2017-08-18 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
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5OT6
| The crystal structure of CK2alpha in complex with compound 19 | 分子名称: | (3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-pyrrol-2-yl)ethyl]azanium, ACETATE ION, Casein kinase II subunit alpha, ... | 著者 | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | 登録日 | 2017-08-21 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
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5OTL
| The crystal structure of CK2alpha in complex with compound 29 | 分子名称: | ACETATE ION, Casein kinase II subunit alpha, DI(HYDROXYETHYL)ETHER, ... | 著者 | Brear, P, De Fusco, C, Iegre, J, Yoshida, M, Mitchell, S, Rossmann, M, Carro, L, Sore, H, Hyvonen, M, Spring, D. | 登録日 | 2017-08-22 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | 主引用文献 | Second-generation CK2 alpha inhibitors targeting the alpha D pocket. Chem Sci, 9, 2018
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