6B4D
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![BU of 6b4d by Molmil](/molmil-images/mine/6b4d) | Crystal structure of human carbonic anhydrase II in complex with a heteroaryl-pyrazole carboxylic acid derivative. | 分子名称: | 3-(1-ethyl-1H-indol-3-yl)-1-methyl-1H-pyrazole-5-carboxylic acid, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | 著者 | Lomelino, C.L, Mahon, B.P, McKenna, R. | 登録日 | 2017-09-26 | 公開日 | 2018-02-07 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.196 Å) | 主引用文献 | Exploring Heteroaryl-pyrazole Carboxylic Acids as Human Carbonic Anhydrase XII Inhibitors. ACS Med Chem Lett, 8, 2017
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1N4H
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![BU of 1n4h by Molmil](/molmil-images/mine/1n4h) | Characterization of ligands for the orphan nuclear receptor RORbeta | 分子名称: | Nuclear Receptor ROR-beta, RETINOIC ACID, Steroid Receptor Coactivator-1 | 著者 | Stehlin-Gaon, C, Willmann, D, Sanglier, S, Van Dorsselaer, A, Renaud, J.-P, Moras, D, Schuele, R. | 登録日 | 2002-10-31 | 公開日 | 2003-09-23 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | All-trans retinoic acid is a ligand for the orphan nuclear receptor RORbeta Nat.Struct.Biol., 10, 2003
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5IVT
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![BU of 5ivt by Molmil](/molmil-images/mine/5ivt) | Crystal Structure of HIV Protease complexed with [(1S)-1-[(S)-(4-chlorophenyl)-(3,5-difluorophenyl)methyl]-2-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-4-ium-2-yl]ethyl]pyridin-1-ium-3-yl]amino]-2-oxo-ethyl]ammonium | 分子名称: | (betaS)-4-chloro-beta-(3,5-difluorophenyl)-N-(5-fluoro-4-{2-[(2R,5S)-5-({[(2,2,2-trifluoroethyl)carbamoyl]oxy}methyl)morpholin-2-yl]ethyl}pyridin-3-yl)-L-phenylalaninamide, ACETATE ION, CHLORIDE ION, ... | 著者 | Su, H.P. | 登録日 | 2016-03-21 | 公開日 | 2016-05-18 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | Discovery of MK-8718, an HIV Protease Inhibitor Containing a Novel Morpholine Aspartate Binding Group. Acs Med.Chem.Lett., 7, 2016
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5IVR
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![BU of 5ivr by Molmil](/molmil-images/mine/5ivr) | |
5IVQ
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![BU of 5ivq by Molmil](/molmil-images/mine/5ivq) | |
6HM6
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![BU of 6hm6 by Molmil](/molmil-images/mine/6hm6) | |
5JAI
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![BU of 5jai by Molmil](/molmil-images/mine/5jai) | Yersinia pestis FabV variant T276G | 分子名称: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, ... | 著者 | Pschibul, A, Kuper, J, HIrschbeck, M, Kisker, C. | 登録日 | 2016-04-12 | 公開日 | 2016-05-25 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Selectivity of Pyridone- and Diphenyl Ether-Based Inhibitors for the Yersinia pestis FabV Enoyl-ACP Reductase. Biochemistry, 55, 2016
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4XZH
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![BU of 4xzh by Molmil](/molmil-images/mine/4xzh) | Crystal structure of human Aldose Reductase complexed with NADP+ and JF0048 | 分子名称: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [3-(4-chloro-3-nitrobenzyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]acetic acid | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Dominguez, M, de Lera, A.R, Farres, J, Pares, X, Podjarny, A. | 登録日 | 2015-02-04 | 公開日 | 2015-11-18 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1 Å) | 主引用文献 | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10. Chemmedchem, 10, 2015
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4XZI
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![BU of 4xzi by Molmil](/molmil-images/mine/4xzi) | Crystal structure of human Aldose Reductase complexed with NADP+ and JF0049 | 分子名称: | Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [2,4-dioxo-3-(2,3,4,5-tetrabromo-6-methoxybenzyl)-3,4-dihydropyrimidin-1(2H)-yl]acetic acid | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Dominguez, M, de Lera, A.R, Farres, J, Pares, X, Podjarny, A. | 登録日 | 2015-02-04 | 公開日 | 2015-11-18 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10. Chemmedchem, 10, 2015
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4XZN
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![BU of 4xzn by Molmil](/molmil-images/mine/4xzn) | Crystal structure of the methylated K125R/V301L AKR1B10 Holoenzyme | 分子名称: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Podjarny, A. | 登録日 | 2015-02-04 | 公開日 | 2015-11-18 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10. Chemmedchem, 10, 2015
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6T3Q
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![BU of 6t3q by Molmil](/molmil-images/mine/6t3q) | Thrombin in Complex with a D-Phe-Pro-2-aminopyridine derivative | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(2-azanylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | 著者 | Ngo, K, Collins, C, Heine, A, Klebe, G. | 登録日 | 2019-10-11 | 公開日 | 2020-05-13 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | 主引用文献 | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins? J.Med.Chem., 63, 2020
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4XZL
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![BU of 4xzl by Molmil](/molmil-images/mine/4xzl) | Crystal structure of human AKR1B10 complexed with NADP+ and JF0049 | 分子名称: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Dominguez, M, de Lera, A.R, Farres, J, Pares, X, Podjarny, A. | 登録日 | 2015-02-04 | 公開日 | 2015-11-18 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10. Chemmedchem, 10, 2015
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5IVS
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4XZM
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![BU of 4xzm by Molmil](/molmil-images/mine/4xzm) | Crystal structure of the methylated wild-type AKR1B10 holoenzyme | 分子名称: | 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Podjarny, A. | 登録日 | 2015-02-04 | 公開日 | 2015-11-18 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Structural Determinants of the Selectivity of 3-Benzyluracil-1-acetic Acids toward Human Enzymes Aldose Reductase and AKR1B10. Chemmedchem, 10, 2015
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5JAQ
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![BU of 5jaq by Molmil](/molmil-images/mine/5jaq) | Yersinia pestis FabV variant T276C | 分子名称: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, DIMETHYL SULFOXIDE, Enoyl-[acyl-carrier-protein] reductase [NADH] | 著者 | Pschibul, A, Kuper, J, HIrschbeck, M, Kisker, C. | 登録日 | 2016-04-12 | 公開日 | 2016-05-25 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Selectivity of Pyridone- and Diphenyl Ether-Based Inhibitors for the Yersinia pestis FabV Enoyl-ACP Reductase. Biochemistry, 55, 2016
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6T4A
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![BU of 6t4a by Molmil](/molmil-images/mine/6t4a) | Thrombin in Complex with a D-Phe-Pro-p-aminopyridine derivative | 分子名称: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | 著者 | Ngo, K, Collins, C, Heine, A, Klebe, G. | 登録日 | 2019-10-13 | 公開日 | 2020-05-13 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | 主引用文献 | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins? J.Med.Chem., 63, 2020
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4YOE
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![BU of 4yoe by Molmil](/molmil-images/mine/4yoe) | Structure of UP1 bound to RNA 5'-AGU-3' | 分子名称: | ACETATE ION, Heterogeneous nuclear ribonucleoprotein A1, RNA AGU, ... | 著者 | Meagher, J.L, Stuckey, J.A. | 登録日 | 2015-03-11 | 公開日 | 2015-06-10 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | 主引用文献 | The First Crystal Structure of the UP1 Domain of hnRNP A1 Bound to RNA Reveals a New Look for an Old RNA Binding Protein. J.Mol.Biol., 427, 2015
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6HM7
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![BU of 6hm7 by Molmil](/molmil-images/mine/6hm7) | |
5JAM
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![BU of 5jam by Molmil](/molmil-images/mine/5jam) | Yersinia pestis FabV variant T276V | 分子名称: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, DIMETHYL SULFOXIDE, Enoyl-[acyl-carrier-protein] reductase [NADH] | 著者 | Pschibul, A, Kuper, J, HIrschbeck, M, Kisker, C. | 登録日 | 2016-04-12 | 公開日 | 2016-05-25 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Selectivity of Pyridone- and Diphenyl Ether-Based Inhibitors for the Yersinia pestis FabV Enoyl-ACP Reductase. Biochemistry, 55, 2016
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6CJS
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6NWS
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![BU of 6nws by Molmil](/molmil-images/mine/6nws) | RORgamma Ligand Binding Domain | 分子名称: | 2-chloro-6-fluoro-N-(1-{[3-(trifluoromethyl)phenyl]sulfonyl}-2,3-dihydro-1H-indol-6-yl)benzamide, Nuclear receptor ROR-gamma | 著者 | Strutzenberg, T.S, Park, H.J, Griffin, P.R. | 登録日 | 2019-02-07 | 公開日 | 2019-07-10 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.44 Å) | 主引用文献 | HDX-MS reveals structural determinants for ROR gamma hyperactivation by synthetic agonists. Elife, 8, 2019
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6NWT
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![BU of 6nwt by Molmil](/molmil-images/mine/6nwt) | RORgamma Ligand Binding Domain | 分子名称: | 1,1,1,3,3,3-hexafluoro-2-[2-fluoro-4'-({4-[(pyridin-4-yl)methyl]piperazin-1-yl}methyl)[1,1'-biphenyl]-4-yl]propan-2-ol, Nuclear receptor ROR-gamma | 著者 | Strutzenberg, T.S, Park, H, Griffin, P.R. | 登録日 | 2019-02-07 | 公開日 | 2019-07-10 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | HDX-MS reveals structural determinants for ROR gamma hyperactivation by synthetic agonists. Elife, 8, 2019
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7PH1
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![BU of 7ph1 by Molmil](/molmil-images/mine/7ph1) | Trypsin in complex with BPTI mutant (2S)-2-amino-4-monofluorobutanoic acid | 分子名称: | CALCIUM ION, Cationic trypsin, GLYCEROL, ... | 著者 | Dimos, N, Leppkes, J, Koksch, B, Loll, B. | 登録日 | 2021-08-16 | 公開日 | 2022-03-30 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.18 Å) | 主引用文献 | Water Network in the Binding Pocket of Fluorinated BPTI-Trypsin Complexes─Insights from Simulation and Experiment. J.Phys.Chem.B, 126, 2022
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6NWU
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![BU of 6nwu by Molmil](/molmil-images/mine/6nwu) | RORgamma Ligand Binding Domain | 分子名称: | 6-[(3,5-dichloropyridin-4-yl)methoxy]-1-{[3-(trifluoromethyl)phenyl]sulfonyl}-2,3-dihydro-1H-indole, Nuclear receptor ROR-gamma | 著者 | Strutzenberg, T.S, Park, H, Griffin, P.R. | 登録日 | 2019-02-07 | 公開日 | 2019-07-10 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | 主引用文献 | HDX-MS reveals structural determinants for ROR gamma hyperactivation by synthetic agonists. Elife, 8, 2019
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5G2O
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![BU of 5g2o by Molmil](/molmil-images/mine/5g2o) | Yersinia pestis FabV variant T276A | 分子名称: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, DIMETHYL SULFOXIDE, Enoyl-[acyl-carrier-protein] reductase [NADH] | 著者 | Pschibul, A, Kuper, J, HIrschbeck, M, Kisker, C. | 登録日 | 2016-04-11 | 公開日 | 2016-05-25 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Selectivity of Pyridone- and Diphenyl Ether-Based Inhibitors for the Yersinia Pestis Fabv Enoyl-Acp Reductase. Biochemistry, 55, 2016
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