5Q0W
 
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | 4-({5-bromo-1'-[(2-chlorophenyl)sulfonyl]-2-oxospiro[indole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid, Bile acid receptor, cDNA FLJ76652, ... | | 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 (1.9 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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5Q12
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | 2-(2,6-difluorophenyl)-N-(2,6-dimethylphenyl)-5-methylimidazo[1,2-a]pyridin-3-amine, 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 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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5Q1G
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | (2E)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide, 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 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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5Q0U
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, trans-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)cyclohexyl hydrogen sulfate | | 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 (1.9 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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5Q1C
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | (2S)-2-cyclohexyl-2-[2-(2,6-dimethoxypyridin-3-yl)-5,6-difluoro-1H-benzimidazol-1-yl]-N-(trans-4-hydroxycyclohexyl)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 | 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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2YJH
 | | Thiol Peroxidase from Yersinia Psuedotuberculosis, inactive mutant C61S | | 分子名称: | THIOL PEROXIDASE | | 著者 | Beckham, K.S.H, Gabrielsen, M, Wang, D, Roe, A.J. | | 登録日 | 2011-05-19 | | 公開日 | 2012-03-14 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Structural Characterisation of Tpx from Yersinia Pseudotuberculosis Reveals Insights Into the Binding of Salicylidene Acylhydrazide Compounds.
Plos One, 7, 2012
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2XPD
 | | Reduced Thiol peroxidase (Tpx) from yersinia Pseudotuberculosis | | 分子名称: | (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, THIOL PEROXIDASE | | 著者 | Gabrielsen, M, Zetterstrom, C.E, Wang, D, Elofsson, M, Roe, A.J. | | 登録日 | 2010-08-26 | | 公開日 | 2011-06-29 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural Characterisation of Tpx from Yersinia Pseudotuberculosis Reveals Insights Into the Binding of Salicylidene Acylhydrazide Compounds.
Plos One, 7, 2012
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2XPE
 | | Oxidised Thiol peroxidase (Tpx) from Yersinia pseudotuberculosis | | 分子名称: | THIOL PEROXIDASE | | 著者 | Gabrielsen, M, Zetterstrom, C.E, Wang, D, Elofsson, M, Roe, A.J. | | 登録日 | 2010-08-26 | | 公開日 | 2011-08-10 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structural Characterisation of Tpx from Yersinia Pseudotuberculosis Reveals Insights Into the Binding of Salicylidene Acylhydrazide Compounds.
Plos One, 7, 2012
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5HZP
 | | Structure of human C4b-binding protein alpha chain CCP domains 1 and 2 in complex with the hypervariable region of group A Streptococcus M49 protein. | | 分子名称: | C4b-binding protein alpha chain, M protein, serotype 49, ... | | 著者 | Buffalo, C.Z, Bahn-Suh, A.J, Ghosh, P. | | 登録日 | 2016-02-02 | | 公開日 | 2016-07-20 | | 最終更新日 | 2019-12-11 | | 実験手法 | X-RAY DIFFRACTION (2.74 Å) | | 主引用文献 | Conserved patterns hidden within group A Streptococcus M protein hypervariability recognize human C4b-binding protein.
Nat Microbiol, 1, 2016
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5HYP
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5HYT
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5HZD
 | | RNA Editing TUTase 1 from Trypanosoma brucei | | 分子名称: | 3' terminal uridylyl transferase, CHLORIDE ION, SULFATE ION, ... | | 著者 | Thore, S, Rajappa, L.T. | | 登録日 | 2016-02-02 | | 公開日 | 2016-10-26 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | RNA Editing TUTase 1: structural foundation of substrate recognition, complex interactions and drug targeting.
Nucleic Acids Res., 44, 2016
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5HYU
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5I49
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5I0Q
 | | Structure of human C4b-binding protein alpha chain CCP domains 1 and 2 in complex with the hypervariable region of mutant group A Streptococcus M2 (K65A, N66A) protein | | 分子名称: | C4b-binding protein alpha chain, M protein, serotype 2.1 | | 著者 | Buffalo, C.Z, Bahn-Suh, A.J, Ghosh, P. | | 登録日 | 2016-02-04 | | 公開日 | 2016-07-20 | | 最終更新日 | 2016-10-26 | | 実験手法 | X-RAY DIFFRACTION (2.293 Å) | | 主引用文献 | Conserved patterns hidden within group A Streptococcus M protein hypervariability recognize human C4b-binding protein.
Nat Microbiol, 1, 2016
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5IDO
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7KM6
 | | APOBEC3B antibody 5G7 Fv-clasp | | 分子名称: | 1,2-ETHANEDIOL, 5G7 human monoclonal FAB heavy chain, 5G7 human monoclonal FAB light chain, ... | | 著者 | Tang, H, Shi, K, Aihara, H. | | 登録日 | 2020-11-02 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | Structural Characterization of a Minimal Antibody against Human APOBEC3B.
Viruses, 13, 2021
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7KPY
 | | Crystal structure of CBP bromodomain liganded with UMB298 (compound 23) | | 分子名称: | 1,2-ETHANEDIOL, 2-[2-(3-chloranyl-4-methoxy-phenyl)ethyl]-~{N}-cyclohexyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)imidazo[1,2-a]pyridin-3-amine, Histone acetyltransferase | | 著者 | Schonbrunn, E, Bikowitz, M. | | 登録日 | 2020-11-12 | | 公開日 | 2021-05-19 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Development of Dimethylisoxazole-Attached Imidazo[1,2- a ]pyridines as Potent and Selective CBP/P300 Inhibitors.
J.Med.Chem., 64, 2021
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7JX0
 | | NVS-PI3-4 bound to the PI3Kg catalytic subunit p110 gamma | | 分子名称: | N~3~-{[5-(4-acetylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}-N-tert-butyl-beta-alaninamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | 著者 | Burke, J.E, Rathinaswamy, M.K, Harris, N.J. | | 登録日 | 2020-08-26 | | 公開日 | 2021-03-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3.15 Å) | | 主引用文献 | Disease related mutations in PI3K gamma disrupt regulatory C-terminal dynamics and reveal a path to selective inhibitors.
Elife, 10, 2021
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7JWZ
 | | IPI-549 bound to the PI3Kg catalytic subunit p110 gamma | | 分子名称: | 2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | 著者 | Burke, J.E, Rathinaswamy, M.K, Harris, N.J. | | 登録日 | 2020-08-26 | | 公開日 | 2021-03-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Disease related mutations in PI3K gamma disrupt regulatory C-terminal dynamics and reveal a path to selective inhibitors.
Elife, 10, 2021
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7JWE
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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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