5Q13
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![BU of 5q13 by Molmil](/molmil-images/mine/5q13) | Ligand binding to FARNESOID-X-RECEPTOR | 分子名称: | (2S)-2-[6-chloro-2-(4-chlorophenyl)-5-fluoro-1H-benzimidazol-1-yl]-N-cyclohexyl-2-[(2S)-oxan-2-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 | 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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5Q0M
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![BU of 5q0m by Molmil](/molmil-images/mine/5q0m) | Ligand binding to FARNESOID-X-RECEPTOR | 分子名称: | 5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan-24-yl]amino}benzene-1,3-dicarboxylic 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 | 2024-05-22 | 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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5Q0W
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![BU of 5q0w by Molmil](/molmil-images/mine/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
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![BU of 5q12 by Molmil](/molmil-images/mine/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
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![BU of 5q1g by Molmil](/molmil-images/mine/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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5Q0L
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![BU of 5q0l by Molmil](/molmil-images/mine/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
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![BU of 5q0y by Molmil](/molmil-images/mine/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
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![BU of 5q1f by Molmil](/molmil-images/mine/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
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![BU of 5q0s by Molmil](/molmil-images/mine/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
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![BU of 5q17 by Molmil](/molmil-images/mine/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
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![BU of 5q1h by Molmil](/molmil-images/mine/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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5Q0N
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![BU of 5q0n by Molmil](/molmil-images/mine/5q0n) | Ligand binding to FARNESOID-X-RECEPTOR | 分子名称: | 3-chloro-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic 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 (2.4 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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5Q10
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![BU of 5q10 by Molmil](/molmil-images/mine/5q10) | Ligand binding to FARNESOID-X-RECEPTOR | 分子名称: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, N-[3-(acetylamino)phenyl]-4-chloro-N-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzamide | 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 (2.2 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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5Q1D
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![BU of 5q1d by Molmil](/molmil-images/mine/5q1d) | Ligand binding to FARNESOID-X-RECEPTOR | 分子名称: | (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-phenylacetamide, 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 (1.89 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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5YJ6
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![BU of 5yj6 by Molmil](/molmil-images/mine/5yj6) | The exoglucanase CelS from Clostridium thermocellum | 分子名称: | 3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriacontane-1,38-diol, Dockerin type I repeat-containing protein | 著者 | Liu, Y.J, Liu, S.Y, Dong, S, Li, R.M, Feng, Y.G, Cui, Q. | 登録日 | 2017-10-09 | 公開日 | 2018-01-31 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | Determination of the native features of the exoglucanase Cel48S from Clostridium thermocellum Biotechnol Biofuels, 11, 2018
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4DGX
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![BU of 4dgx by Molmil](/molmil-images/mine/4dgx) | LEOPARD Syndrome-Associated SHP2/Y279C mutant | 分子名称: | Tyrosine-protein phosphatase non-receptor type 11 | 著者 | Yu, Z.H, Xu, J, Walls, C.D, Chen, L, Zhang, S, Wu, L, Wang, L.N, Liu, S.J, Zhang, Z.Y. | 登録日 | 2012-01-27 | 公開日 | 2013-03-06 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structural and Mechanistic Insights into LEOPARD Syndrome-Associated SHP2 Mutations. J.Biol.Chem., 288, 2013
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4DGP
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![BU of 4dgp by Molmil](/molmil-images/mine/4dgp) | The wild-type Src homology 2 (SH2)-domain containing protein tyrosine phosphatase-2 (SHP2) | 分子名称: | Tyrosine-protein phosphatase non-receptor type 11 | 著者 | Yu, Z.H, Xu, J, Walls, C.D, Chen, L, Zhang, S, Wu, L, Wang, L.N, Liu, S.J, Zhang, Z.Y. | 登録日 | 2012-01-26 | 公開日 | 2013-03-06 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structural and Mechanistic Insights into LEOPARD Syndrome-Associated SHP2 Mutations. J.Biol.Chem., 288, 2013
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6TQI
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![BU of 6tqi by Molmil](/molmil-images/mine/6tqi) | I-MOTIF STRUCTURE FORMED FROM THE C STRAND OF A HUMAN TELOMERE FRAGMENT | 分子名称: | DNA (5'-*TP*AP*AP*CP*CP*CP*TP*AP*A-3') | 著者 | Parkinson, G.N, Wagner, A, Viladoms-Claverol, J, Duman, R, El-Omari, K. | 登録日 | 2019-12-16 | 公開日 | 2020-06-10 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (2.95 Å) | 主引用文献 | Native de novo structural determinations of non-canonical nucleic acid motifs by X-ray crystallography at long wavelengths. Nucleic Acids Res., 48, 2020
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8IYJ
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![BU of 8iyj by Molmil](/molmil-images/mine/8iyj) | Cryo-EM structure of the 48-nm repeat doublet microtubule from mouse sperm | 分子名称: | Cilia and flagella-associated protein 77, Cilia- and flagella-associated protein 107, Cilia- and flagella-associated protein 141, ... | 著者 | Zhou, L.N, Gui, M, Wu, J.P. | 登録日 | 2023-04-05 | 公開日 | 2023-07-05 | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | 主引用文献 | Structures of sperm flagellar doublet microtubules expand the genetic spectrum of male infertility. Cell, 186, 2023
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1G9I
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![BU of 1g9i by Molmil](/molmil-images/mine/1g9i) | CRYSTAL STRUCTURE OF BETA-TRYSIN COMPLEX IN CYCLOHEXANE | 分子名称: | BOWMAN-BIRK TYPE TRYPSIN INHIBITOR, CALCIUM ION, SULFATE ION, ... | 著者 | Zhu, G, Huang, Q, Zhu, Y, Li, Y, Chi, C, Tang, Y. | 登録日 | 2000-11-24 | 公開日 | 2000-12-06 | 最終更新日 | 2023-08-09 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | X-Ray study on an artificial mung bean inhibitor complex with bovine beta-trypsin in neat cyclohexane. Biochim.Biophys.Acta, 1546, 2001
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5EHP
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![BU of 5ehp by Molmil](/molmil-images/mine/5ehp) | Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor SHP836 | 分子名称: | 5-[2,3-bis(chloranyl)phenyl]-2-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]pyrimidin-4-amine, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11 | 著者 | Stams, T, Fodor, M. | 登録日 | 2015-10-28 | 公開日 | 2016-07-06 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Allosteric Inhibition of SHP2: Identification of a Potent, Selective, and Orally Efficacious Phosphatase Inhibitor. J.Med.Chem., 59, 2016
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8SMQ
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![BU of 8smq by Molmil](/molmil-images/mine/8smq) | Crystal Structure of the N-terminal Domain of the Cryptic Surface Protein (CD630_25440) from Clostridium difficile. | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | 著者 | Minasov, G, Shuvalova, L, Brunzelle, J.S, Kiryukhina, O, Wawrzak, Z, Satchell, K.J.F, Center for Structural Biology of Infectious Diseases (CSBID), Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2023-04-26 | 公開日 | 2023-05-10 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Protein target highlights in CASP15: Analysis of models by structure providers. Proteins, 91, 2023
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8SBJ
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![BU of 8sbj by Molmil](/molmil-images/mine/8sbj) | Co-structure Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform complexed with brain penetrant inhibitors | 分子名称: | (2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-3-yl)-3H-imidazo[4,5-b]pyridine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 著者 | Knapp, M.S, Elling, R.A, Tang, J. | 登録日 | 2023-04-03 | 公開日 | 2023-07-19 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | Identification of Brain-Penetrant ATP-Competitive mTOR Inhibitors for CNS Syndromes. J.Med.Chem., 66, 2023
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8SBC
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![BU of 8sbc by Molmil](/molmil-images/mine/8sbc) | Co-structure of Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform and brain penetrant inhibitors | 分子名称: | (2M)-7-[(3R)-3-methylmorpholin-4-yl]-5-[(3S)-3-methylmorpholin-4-yl]-2-(pyridin-2-yl)-1H-imidazo[4,5-b]pyridine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | 著者 | Knapp, M.S, Elling, R.A, Tang, J. | 登録日 | 2023-04-03 | 公開日 | 2023-07-19 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Identification of Brain-Penetrant ATP-Competitive mTOR Inhibitors for CNS Syndromes. J.Med.Chem., 66, 2023
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4IT7
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![BU of 4it7 by Molmil](/molmil-images/mine/4it7) | Crystal structure of Al-CPI | 分子名称: | CPI | 著者 | Mei, G.Q, Liu, S.L, Sun, M.Z, Liu, J. | 登録日 | 2013-01-17 | 公開日 | 2014-01-29 | 最終更新日 | 2014-06-11 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structural Basis for the Immunomodulatory Function of Cysteine Protease Inhibitor from Human Roundworm Ascaris lumbricoides. Plos One, 9, 2014
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