5Q11
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![BU of 5q11 by Molmil](/molmil-images/mine/5q11) | Ligand binding to FARNESOID-X-RECEPTOR | 分子名称: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, N,N-dicyclohexyl-3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide | 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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1KFL
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![BU of 1kfl by Molmil](/molmil-images/mine/1kfl) | Crystal structure of phenylalanine-regulated 3-deoxy-D-arabino-heptulosonate-7-phosphate synthase (DAHP synthase) from E.coli complexed with Mn2+, PEP, and Phe | 分子名称: | 3-deoxy-D-arabino-heptulosonate-7-phosphate synthase, MANGANESE (II) ION, PHENYLALANINE, ... | 著者 | Shumilin, I.A, Zhao, C, Bauerle, R, Kretsinger, R.H. | 登録日 | 2001-11-21 | 公開日 | 2002-08-23 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Allosteric inhibition of 3-deoxy-D-arabino-heptulosonate-7-phosphate synthase alters the coordination of both substrates. J.Mol.Biol., 320, 2002
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5Q0K
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![BU of 5q0k by Molmil](/molmil-images/mine/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
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5Q1I
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![BU of 5q1i by Molmil](/molmil-images/mine/5q1i) | Ligand binding to FARNESOID-X-RECEPTOR | 分子名称: | 3-(2-chlorophenyl)-N-[(1R)-1-(naphthalen-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-4-carboxamide, 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 (1.95 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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5QCB
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![BU of 5qcb by Molmil](/molmil-images/mine/5qcb) | Crystal structure of human Cathepsin-S with bound ligand | 分子名称: | Cathepsin S, tert-butyl 4-(2-{3-[3-{[(3-methylbut-2-enoyl)amino]methyl}-4-(trifluoromethyl)phenyl]-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate | 著者 | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | 登録日 | 2017-08-04 | 公開日 | 2017-12-20 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QC3
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![BU of 5qc3 by Molmil](/molmil-images/mine/5qc3) | Crystal structure of human Cathepsin-S with bound ligand | 分子名称: | 1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-(piperidin-1-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-hydroxyethan-1-one, Cathepsin S | 著者 | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | 登録日 | 2017-08-04 | 公開日 | 2017-12-20 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (1.998 Å) | 主引用文献 | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QCC
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![BU of 5qcc by Molmil](/molmil-images/mine/5qcc) | Crystal structure of human Cathepsin-S with bound ligand | 分子名称: | Cathepsin S, tert-butyl 4-(2-{3-(4-chloro-3-iodophenyl)-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate | 著者 | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | 登録日 | 2017-08-04 | 公開日 | 2017-12-20 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QC8
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![BU of 5qc8 by Molmil](/molmil-images/mine/5qc8) | Crystal structure of human Cathepsin-S with bound ligand | 分子名称: | Cathepsin S, N-benzyl-1-{3-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine | 著者 | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | 登録日 | 2017-08-04 | 公開日 | 2017-12-20 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | 主引用文献 | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QC6
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![BU of 5qc6 by Molmil](/molmil-images/mine/5qc6) | Crystal structure of human Cathepsin-S with bound ligand | 分子名称: | (4~{S})-1-[1-[(2~{S})-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]-2-oxidanyl-propyl]piperidin-4-yl]-4-oxidanyl-pyrrolidin-2-one, Cathepsin S | 著者 | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | 登録日 | 2017-08-04 | 公開日 | 2017-12-20 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QC0
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![BU of 5qc0 by Molmil](/molmil-images/mine/5qc0) | Crystal structure of human Cathepsin-S with bound ligand | 分子名称: | 2-(dimethylamino)-1-[4-(2-oxo-2-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)piperidin-1-yl]ethan-1-one, Cathepsin S | 著者 | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | 登録日 | 2017-08-04 | 公開日 | 2017-12-20 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QCG
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![BU of 5qcg by Molmil](/molmil-images/mine/5qcg) | Crystal structure of human Cathepsin-S with bound ligand | 分子名称: | Cathepsin S, N-benzyl-1-{2-chloro-5-[2-(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethyl]phenyl}methanamine, SULFATE ION | 著者 | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | 登録日 | 2017-08-04 | 公開日 | 2017-12-20 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QCD
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![BU of 5qcd by Molmil](/molmil-images/mine/5qcd) | Crystal structure of human Cathepsin-S with bound ligand | 分子名称: | Cathepsin S, SULFATE ION, {(3S)-7-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}(piperidin-1-yl)methanone | 著者 | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | 登録日 | 2017-08-04 | 公開日 | 2017-12-20 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QCA
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![BU of 5qca by Molmil](/molmil-images/mine/5qca) | Crystal structure of human Cathepsin-S with bound ligand | 分子名称: | 1-{4-[(2-chloro-5-{1-[3-(4-cyclopropylpiperazin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}-N-[(4-chlorophenyl)methyl]methanamine, Cathepsin S, SULFATE ION | 著者 | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | 登録日 | 2017-08-04 | 公開日 | 2017-12-20 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | 主引用文献 | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QC2
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![BU of 5qc2 by Molmil](/molmil-images/mine/5qc2) | Crystal structure of human Cathepsin-S with bound ligand | 分子名称: | 2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-(3-hydroxypropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, Cathepsin S | 著者 | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | 登録日 | 2017-08-04 | 公開日 | 2017-12-20 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | 主引用文献 | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QCI
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![BU of 5qci by Molmil](/molmil-images/mine/5qci) | Crystal structure of human Cathepsin-S with bound ligand | 分子名称: | Cathepsin S, GLYCEROL, N-benzyl-1-{5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]-2-methoxyphenyl}methanamine, ... | 著者 | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | 登録日 | 2017-08-04 | 公開日 | 2017-12-20 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (2.179 Å) | 主引用文献 | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QBX
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![BU of 5qbx by Molmil](/molmil-images/mine/5qbx) | Crystal structure of human Cathepsin-S with bound ligand | 分子名称: | (2S)-1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol, Cathepsin S | 著者 | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | 登録日 | 2017-08-04 | 公開日 | 2017-12-20 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QCE
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![BU of 5qce by Molmil](/molmil-images/mine/5qce) | Crystal structure of human Cathepsin-S with bound ligand | 分子名称: | Cathepsin S, N-benzyl-1-{2-chloro-5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine | 著者 | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | 登録日 | 2017-08-04 | 公開日 | 2017-12-20 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (2.78 Å) | 主引用文献 | Crystal structure of human Cathepsin-S with bound ligand To be published
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5QCF
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![BU of 5qcf by Molmil](/molmil-images/mine/5qcf) | Crystal structure of human Cathepsin-S with bound ligand | 分子名称: | Cathepsin S, GLYCEROL, N-benzyl-1-{2-chloro-5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine, ... | 著者 | Bembenek, S.D, Ameriks, M.K, Mirzadegan, T, Yang, H, Shao, C, Burley, S.K. | 登録日 | 2017-08-04 | 公開日 | 2017-12-20 | 最終更新日 | 2021-11-17 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Crystal structure of human Cathepsin-S with bound ligand To be published
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8GHF
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![BU of 8ghf by Molmil](/molmil-images/mine/8ghf) | cryo-EM structure of hSlo1 in plasma membrane vesicles | 分子名称: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, CALCIUM ION, CHOLESTEROL, ... | 著者 | Tao, X, Zhao, C, MacKinnon, R. | 登録日 | 2023-03-10 | 公開日 | 2023-05-10 | 最終更新日 | 2024-06-19 | 実験手法 | ELECTRON MICROSCOPY (2.7 Å) | 主引用文献 | Membrane protein isolation and structure determination in cell-derived membrane vesicles. Proc.Natl.Acad.Sci.USA, 120, 2023
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8GHG
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![BU of 8ghg by Molmil](/molmil-images/mine/8ghg) | |
8GH9
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![BU of 8gh9 by Molmil](/molmil-images/mine/8gh9) | |
1YT9
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![BU of 1yt9 by Molmil](/molmil-images/mine/1yt9) | HIV Protease with oximinoarylsulfonamide bound | 分子名称: | (S)-N-((2S,3R)-3-HYDROXY-4-(4-((E)-(HYDROXYIMINO)METHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YL)-3-METHYL-2-(3 -((2-METHYLTHIAZOL-4-YL)METHYL)-2-OXOIMIDAZOLIDIN-1-YL)BUTANAMIDE, Pol polyprotein | 著者 | Yeung, C.M, Klein, L.L, Flentge, C.A, Randolph, J.T, Zhao, C, Sun, M, Dekhtyar, T, Stoll, V.S, Kempf, D.J. | 登録日 | 2005-02-10 | 公開日 | 2005-04-12 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Oximinoarylsulfonamides as potent HIV protease inhibitors. Bioorg.Med.Chem.Lett., 15, 2005
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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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5T1A
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![BU of 5t1a by Molmil](/molmil-images/mine/5t1a) | Structure of CC Chemokine Receptor 2 with Orthosteric and Allosteric Antagonists | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2~{R})-1-(4-chloranyl-2-fluoranyl-phenyl)-2-cyclohexyl-3-ethanoyl-4-oxidanyl-2~{H}-pyrrol-5-one, (3S)-1-{(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl}-3-{[6-(trifluoromethyl)quinazolin-4-yl]amino}pyrrolidin-2-one, ... | 著者 | Zheng, Y, Qin, L, Ortiz Zacarias, N.V, de Vries, H, Han, G.W, Gustavsson, M, Dabros, M, Zhao, C, Cherney, R.J, Carter, P, Stamos, D, Abagyan, R, Cherezov, V, Stevens, R.C, IJzerman, A.P, Heitman, L.H, Tebben, A, Kufareva, I, Handel, T.M. | 登録日 | 2016-08-18 | 公開日 | 2016-12-14 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.806 Å) | 主引用文献 | Structure of CC chemokine receptor 2 with orthosteric and allosteric antagonists. Nature, 540, 2016
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5C1X
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![BU of 5c1x by Molmil](/molmil-images/mine/5c1x) | Crystal structure of EV71 3C Proteinase in complex with Compound VIII | 分子名称: | (phenylmethyl) N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate, 3C proteinase | 著者 | Zhang, L, Huang, G, Cai, Q, Zhao, C, Ren, H, Li, P, Li, N, Chen, S, Li, J, Lin, T. | 登録日 | 2015-06-15 | 公開日 | 2016-06-01 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | 主引用文献 | Optimize the interactions at S4 with efficient inhibitors targeting 3C proteinase from enterovirus 71 J.Mol.Recognit., 29, 2016
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