5SKF
 
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C1(=NN(C=CC1=O)c2cccc3c2OC(O3)(F)F)c4ccnn4c5cccc(c5)C#N, micromolar IC50=0.080428 | | 分子名称: | 3-{5-[1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-4-oxo-1,4-dihydropyridazin-3-yl]-1H-pyrazol-1-yl}benzonitrile, CHLORIDE ION, GLYCEROL, ... | | 著者 | Joseph, C, Benz, J, Flohr, A, Rodriguez-Sarmiento, R.M, Rudolph, M.G. | | 登録日 | 2022-02-01 | | 公開日 | 2022-10-12 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Crystal Structure of a human phosphodiesterase 10 complex
To be published
|
|
1NCT
 | |
8RRY
 | | Crystal structure of copper-loaded SmAA10 | | 分子名称: | CBP21, CITRIC ACID, COPPER (II) ION, ... | | 著者 | Munzone, A, Pujol, M, Reglier, M, Royant, A, Simaan, A.J, Decroos, C. | | 登録日 | 2024-01-24 | | 公開日 | 2024-06-12 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (1.45561326 Å) | | 主引用文献 | Integrated Experimental and Theoretical Investigation of Copper Active Site Properties of a Lytic Polysaccharide Monooxygenase from Serratia marcescens.
Inorg.Chem., 63, 2024
|
|
1NCU
 | |
4EYW
 | | Crystal structure of rat carnitine palmitoyltransferase 2 in complex with 1-[(R)-2-(3,4-Dihydro-1H-isoquinoline-2-carbonyl)-piperidin-1-yl]-2-phenoxy-ethanone | | 分子名称: | 1-[(2R)-2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)piperidin-1-yl]-2-phenoxyethanone, Carnitine O-palmitoyltransferase 2, mitochondrial, ... | | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Rufer, A, Joseph, C. | | 登録日 | 2012-05-02 | | 公開日 | 2013-04-24 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.885 Å) | | 主引用文献 | Isothermal titration calorimetry with micelles: Thermodynamics of inhibitor binding to carnitine palmitoyltransferase 2 membrane protein.
FEBS Open Bio, 3, 2013
|
|
5EZJ
 | |
5EZO
 | | Crystal Structure of PfCyRPA in complex with an invasion-inhibitory antibody Fab. | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, PfCyRPA, c12 FAB, ... | | 著者 | Favuzza, P, Pluschke, G, Rudolph, M.G. | | 登録日 | 2015-11-26 | | 公開日 | 2017-01-11 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (3.63 Å) | | 主引用文献 | Structure of the malaria vaccine candidate antigen CyRPA and its complex with a parasite invasion inhibitory antibody.
Elife, 6, 2017
|
|
5EZL
 | |
5EZN
 | | Crystal Structure of PfCyRPA | | 分子名称: | Cysteine-rich protective antigen | | 著者 | Favuzza, P, Pluschke, G, Rudolph, M.G. | | 登録日 | 2015-11-26 | | 公開日 | 2016-12-07 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | | 主引用文献 | Structure of the malaria vaccine candidate antigen CyRPA and its complex with a parasite invasion inhibitory antibody.
Elife, 6, 2017
|
|
5EZI
 | | Crystal Structure of Fab of parasite invasion inhibitory antibody c1 - hexagonal form | | 分子名称: | CHLORIDE ION, Fab c12 Light chain, Fab c12 heavy chain, ... | | 著者 | Favuzza, P, Pluschke, G, Rudolph, M.G. | | 登録日 | 2015-11-26 | | 公開日 | 2017-01-25 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | | 主引用文献 | Structure of the malaria vaccine candidate antigen CyRPA and its complex with a parasite invasion inhibitory antibody.
Elife, 6, 2017
|
|
4ZGX
 | | Structure of aldosterone synthase (CYP11B2) in complex with (+)-(R)-N-(4-(4-chloro-3-fluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl)propionamide | | 分子名称: | Cytochrome P450 11B2, mitochondrial, N-[(8R)-4-(4-chloro-3-fluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide, ... | | 著者 | Kuglstatter, A, Joseph, C. | | 登録日 | 2015-04-24 | | 公開日 | 2015-10-07 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Discovery of 4-Aryl-5,6,7,8-tetrahydroisoquinolines as Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors: In Vivo Evaluation in Rodents and Cynomolgus Monkeys.
J.Med.Chem., 58, 2015
|
|
5F03
 | | TRYPTASE B2 IN COMPLEX WITH 5-(3-Aminomethyl-phenoxymethyl)-3-[3-(2-chloro-pyridin-3-ylethynyl)-phenyl]-oxazolidin-2-one; compound with trifluoro-acetic acid | | 分子名称: | (5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one, Tryptase beta-2 | | 著者 | Banner, D, Benz, J, Joseph, C, Kuglstatter, A. | | 登録日 | 2015-11-27 | | 公開日 | 2016-02-24 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
|
|
1TNN
 | |
1TNM
 | |
6XZ9
 | | Structure of aldosterone synthase (CYP11B2) in complex with 5-chloro-3,3-dimethyl-2-[5-[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxy-3-pyridyl]isoindolin-1-one | | 分子名称: | 5-chloranyl-3,3-dimethyl-2-[5-[1-(1-methylpyrazol-4-yl)carbonylazetidin-3-yl]oxypyridin-3-yl]isoindol-1-one, Cytochrome P450 11B2, mitochondrial, ... | | 著者 | Kuglstatter, A, Joseph, C, Benz, J. | | 登録日 | 2020-02-03 | | 公開日 | 2020-06-24 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.77 Å) | | 主引用文献 | Discovery of 3-Pyridyl Isoindolin-1-one Derivatives as Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors.
J.Med.Chem., 63, 2020
|
|
6XZ8
 | | Structure of aldosterone synthase (CYP11B2) in complex with N-[(1R)-1-[5-(6-chloro-1,1-dimethyl-3-oxo-isoindolin-2-yl)-3-pyridyl]ethyl]methanesulfonamide | | 分子名称: | Cytochrome P450 11B2, mitochondrial, HEME C, ... | | 著者 | Kuglstatter, A, Joseph, C, Benz, J. | | 登録日 | 2020-02-03 | | 公開日 | 2020-06-24 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Discovery of 3-Pyridyl Isoindolin-1-one Derivatives as Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors.
J.Med.Chem., 63, 2020
|
|
5Q0O
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | (2S)-2-{2-[4-(benzenecarbonyl)phenyl]-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide, Bile acid receptor, CHLORIDE ION, ... | | 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
|
|
5Q14
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | 4-{(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylethoxy}-3-fluorobenzoic acid, 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 (1.85 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
|
|
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
|
|
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
|
|
5Q1E
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | 5-bromo-1-{[4-(1H-tetrazol-5-yl)phenyl]methyl}-1'-(thiophene-2-sulfonyl)spiro[indole-3,4'-piperidin]-2(1H)-one, 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 (1.85 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
|
|
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
|
|
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
|
|
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
|
|
5Q0K
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | 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 (1.8 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
|
|
