5Q1E
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![BU of 5q1e by Molmil](/molmil-images/mine/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
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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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1MWA
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![BU of 1mwa by Molmil](/molmil-images/mine/1mwa) | 2C/H-2KBM3/DEV8 ALLOGENEIC COMPLEX | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2C T CELL RECEPTOR ALPHA CHAIN, ... | 著者 | Luz, J.G, Huang, M.D, Garcia, K.C, Rudolph, M.G, Teyton, L, Wilson, I.A. | 登録日 | 2002-09-27 | 公開日 | 2002-11-27 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structural comparison of allogeneic and syngeneic T cell receptor-peptide-major histocompatibility
complex complexes: a buried alloreactive mutation subtly alters peptide presentation substantially
increasing V(beta) Interactions. J.EXP.MED., 195, 2002
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8OFB
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![BU of 8ofb by Molmil](/molmil-images/mine/8ofb) | Crystal Structure of T. maritima reverse gyrase with a minimal latch, hexagonal form | 分子名称: | CHLORIDE ION, HEXAETHYLENE GLYCOL, Reverse gyrase, ... | 著者 | Klostermeier, D, Rasche, R, Mhaindarkar, V, Kummel, D, Rudolph, M.G. | 登録日 | 2023-03-15 | 公開日 | 2023-04-26 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | 主引用文献 | Structure of reverse gyrase with a minimal latch that supports ATP-dependent positive supercoiling without specific interactions with the topoisomerase domain. Acta Crystallogr D Struct Biol, 79, 2023
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4P7G
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![BU of 4p7g by Molmil](/molmil-images/mine/4p7g) | Rat apo-COMT, phosphate bound | 分子名称: | Catechol O-methyltransferase, PHOSPHATE ION, POTASSIUM ION | 著者 | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | 登録日 | 2014-03-27 | 公開日 | 2014-06-18 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | 主引用文献 | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4PYJ
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![BU of 4pyj by Molmil](/molmil-images/mine/4pyj) | human apo-COMT, single domain swap | 分子名称: | CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ... | 著者 | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | 登録日 | 2014-03-27 | 公開日 | 2014-06-11 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4PYO
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![BU of 4pyo by Molmil](/molmil-images/mine/4pyo) | Humanized rat COMT bound to SAH, semi-holo form | 分子名称: | Catechol O-methyltransferase, MAGNESIUM ION, POTASSIUM ION, ... | 著者 | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | 登録日 | 2014-03-27 | 公開日 | 2014-06-11 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4PYQ
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![BU of 4pyq by Molmil](/molmil-images/mine/4pyq) | Humanized rat apo-COMT in complex with a ureido-benzamidine | 分子名称: | 4-({[3-(aminomethyl)phenyl]carbamoyl}amino)benzenecarboximidamide, ACETATE ION, CHLORIDE ION, ... | 著者 | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | 登録日 | 2014-03-27 | 公開日 | 2014-06-11 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | 主引用文献 | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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5HZ6
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![BU of 5hz6 by Molmil](/molmil-images/mine/5hz6) | |
5HZ8
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![BU of 5hz8 by Molmil](/molmil-images/mine/5hz8) | FABP4_3 in complex with 6,8-Dichloro-4-phenyl-2-piperidin-1-yl-quinoline-3-carboxylic acid | 分子名称: | 6,8-dichloro-4-phenyl-2-(piperidin-1-yl)quinoline-3-carboxylic acid, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ... | 著者 | Ehler, A, Rudolph, M.G. | 登録日 | 2016-02-02 | 公開日 | 2016-12-14 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | 主引用文献 | Design and synthesis of selective, dual fatty acid binding protein 4 and 5 inhibitors. Bioorg. Med. Chem. Lett., 26, 2016
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5HZ9
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![BU of 5hz9 by Molmil](/molmil-images/mine/5hz9) | |
5IP4
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![BU of 5ip4 by Molmil](/molmil-images/mine/5ip4) | X-RAY STRUCTURE OF THE C-TERMINAL DOMAIN OF HUMAN DOUBLECORTIN | 分子名称: | Neuronal migration protein doublecortin, XA4551 NANOBODY AGAINST C-DCX | 著者 | Ruf, A, Benz, J, Burger, D, D'Arcy, B, Debulpaep, M, Di Lello, P, Fry, D, Huber, W, Kremer, T, Laeremans, T, Matile, H, Ross, A, Rudolph, M.G, Rufer, A.C, Sharma, A, Steinmetz, M.O, Steyaert, J, Schoch, G, Stihle, M, Thoma, R. | 登録日 | 2016-03-09 | 公開日 | 2016-05-18 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | 主引用文献 | Crystal Structures of the Human Doublecortin C- and N-terminal Domains in Complex with Specific Antibodies. J.Biol.Chem., 291, 2016
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5IO9
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![BU of 5io9 by Molmil](/molmil-images/mine/5io9) | X-RAY STRUCTURE OF THE N-TERMINAL DOMAIN OF HUMAN DOUBLECORTIN | 分子名称: | Neuronal migration protein doublecortin | 著者 | Ruf, A, Benz, J, Burger, D, D'Arcy, B, Debulpaep, M, Di Lello, P, Fry, D, Huber, W, Kremer, T, Laeremans, T, Matile, H, Ross, A, Rudolph, M.G, Rufer, A.C, Sharma, A, Steinmetz, M.O, Steyaert, J, Schoch, G, Stihle, M, Thoma, R. | 登録日 | 2016-03-08 | 公開日 | 2016-03-23 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Crystal Structures of the Human Doublecortin C- and N-terminal Domains in Complex with Specific Antibodies. J.Biol.Chem., 291, 2016
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5IKC
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![BU of 5ikc by Molmil](/molmil-images/mine/5ikc) | X-RAY STRUCTURE OF THE N-TERMINAL DOMAIN OF HUMAN DOUBLECORTIN in complex with FAB | 分子名称: | CHLORIDE ION, Ighg protein, MAb 6H10 light chain, ... | 著者 | Ruf, A, Stihle, M, Benz, J, Thoma, R, Rudolph, M.G. | 登録日 | 2016-03-03 | 公開日 | 2016-05-18 | 最終更新日 | 2020-03-11 | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | 主引用文献 | Crystal Structures of the Human Doublecortin C- and N-terminal Domains in Complex with Specific Antibodies. J.Biol.Chem., 291, 2016
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5I2R
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![BU of 5i2r by Molmil](/molmil-images/mine/5i2r) | human PDE10A in complex with 3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4-one | 分子名称: | 3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one, MAGNESIUM ION, ZINC ION, ... | 著者 | Joseph, C, Koerner, M, Rudolph, M.G. | 登録日 | 2016-02-09 | 公開日 | 2016-03-09 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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6QZH
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![BU of 6qzh by Molmil](/molmil-images/mine/6qzh) | Structure of the human CC Chemokine Receptor 7 in complex with the intracellular allosteric antagonist Cmp2105 and the insertion protein Sialidase NanA | 分子名称: | 3-[[4-[[(1~{R})-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-bis(oxidanylidene)-1,2,5-thiadiazol-3-yl]amino]-~{N},~{N},6-trimethyl-2-oxidanyl-benzamide, C-C chemokine receptor type 7,Sialidase A,C-C chemokine receptor type 7, D(-)-TARTARIC ACID, ... | 著者 | Jaeger, K, Bruenle, S, Weinert, T, Guba, W, Muehle, J, Miyazaki, T, Weber, M, Furrer, A, Haenggi, N, Tetaz, T, Huang, C.Y, Mattle, D, Vonach, J.M, Gast, A, Kuglstatter, A, Rudolph, M.G, Nogly, P, Benz, J, Dawson, R.J.P, Standfuss, J. | 登録日 | 2019-03-11 | 公開日 | 2019-09-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structural Basis for Allosteric Ligand Recognition in the Human CC Chemokine Receptor 7. Cell, 178, 2019
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4PYN
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![BU of 4pyn by Molmil](/molmil-images/mine/4pyn) | Humanized rat COMT in complex with SAH | 分子名称: | CHLORIDE ION, Catechol O-methyltransferase, POTASSIUM ION, ... | 著者 | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | 登録日 | 2014-03-27 | 公開日 | 2014-06-11 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4PYL
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![BU of 4pyl by Molmil](/molmil-images/mine/4pyl) | Humanized rat COMT in complex with sinefungin, Mg2+, and tolcapone | 分子名称: | Catechol O-methyltransferase, MAGNESIUM ION, SINEFUNGIN, ... | 著者 | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | 登録日 | 2014-03-27 | 公開日 | 2014-06-18 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4PYK
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![BU of 4pyk by Molmil](/molmil-images/mine/4pyk) | human COMT, double domain swap | 分子名称: | CHLORIDE ION, Catechol O-methyltransferase, MAGNESIUM ION, ... | 著者 | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | 登録日 | 2014-03-27 | 公開日 | 2014-06-11 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | 主引用文献 | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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4PYM
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![BU of 4pym by Molmil](/molmil-images/mine/4pym) | humanized rat apo-COMT bound to sulphate | 分子名称: | Catechol O-methyltransferase, POTASSIUM ION, SULFATE ION | 著者 | Ehler, A, Benz, J, Schlatter, D, Rudolph, M.G. | 登録日 | 2014-03-27 | 公開日 | 2014-06-11 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.19 Å) | 主引用文献 | Mapping the conformational space accessible to catechol-O-methyltransferase. Acta Crystallogr.,Sect.D, 70, 2014
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