5J7P
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![BU of 5j7p by Molmil](/molmil-images/mine/5j7p) | |
6XJK
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![BU of 6xjk by Molmil](/molmil-images/mine/6xjk) | JAK2 JH2 in complex with JAK067 | 分子名称: | 4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide, Tyrosine-protein kinase JAK2 | 著者 | Puleo, D.E, Krimmer, S.G, Newton, A.S, Schlessinger, J, Jorgensen, W.L. | 登録日 | 2020-06-24 | 公開日 | 2020-11-25 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.023508 Å) | 主引用文献 | Explicit Representation of Cation-pi Interactions in Force Fields with 1/r4 Nonbonded Terms. J Chem Theory Comput, 16, 2020
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5HVT
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![BU of 5hvt by Molmil](/molmil-images/mine/5hvt) | Crystal Structure of Macrophage Migration Inhibitory Factor (MIF) with a Potent Inhibitor (NVS-2) | 分子名称: | 7-hydroxy-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,3-benzoxazin-2-one, GLYCEROL, ISOPROPYL ALCOHOL, ... | 著者 | Robertson, M.J, Jorgensen, W.L. | 登録日 | 2016-01-28 | 公開日 | 2016-06-29 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | A Fluorescence Polarization Assay for Binding to Macrophage Migration Inhibitory Factor and Crystal Structures for Complexes of Two Potent Inhibitors. J.Am.Chem.Soc., 138, 2016
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5HVS
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![BU of 5hvs by Molmil](/molmil-images/mine/5hvs) | Crystal Structure of Macrophage Migration Inhibitory Factor (MIF) with a Biaryltriazole Inhibitor (3i-305) | 分子名称: | 3-({2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]quinolin-5-yl}oxy)benzoic acid, GLYCEROL, Macrophage migration inhibitory factor, ... | 著者 | Robertson, M.J, Jorgensen, W.L. | 登録日 | 2016-01-28 | 公開日 | 2016-06-29 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | A Fluorescence Polarization Assay for Binding to Macrophage Migration Inhibitory Factor and Crystal Structures for Complexes of Two Potent Inhibitors. J.Am.Chem.Soc., 138, 2016
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5J7Q
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![BU of 5j7q by Molmil](/molmil-images/mine/5j7q) | Macrophage Migration Inhibitory Factor bound to Inhibitor K664 Derivative | 分子名称: | 4-(imidazo[1,2-a]pyridin-2-yl)benzene-1,2-diol, GLYCEROL, ISOPROPYL ALCOHOL, ... | 著者 | Robertson, M.J, Jorgensen, W.L. | 登録日 | 2016-04-06 | 公開日 | 2016-05-04 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Irregularities in enzyme assays: The case of macrophage migration inhibitory factor. Bioorg.Med.Chem.Lett., 26, 2016
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4WRB
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![BU of 4wrb by Molmil](/molmil-images/mine/4wrb) | Macrophage Migration Inhibitory Factor in complex with a biaryltriazole inhibitor (3b-190) | 分子名称: | 4-{4-[6-(2-methoxyethoxy)quinolin-2-yl]-1H-1,2,3-triazol-1-yl}phenol, GLYCEROL, ISOPROPYL ALCOHOL, ... | 著者 | Robertson, M.J, Baxter, R.H.G, Jorgensen, W.L. | 登録日 | 2014-10-23 | 公開日 | 2015-03-11 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | 主引用文献 | Design, synthesis, and protein crystallography of biaryltriazoles as potent tautomerase inhibitors of macrophage migration inhibitory factor. J.Am.Chem.Soc., 137, 2015
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4WR8
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![BU of 4wr8 by Molmil](/molmil-images/mine/4wr8) | Macrophage Migration Inhibitory Factor in complex with a biaryltriazole inhibitor (3b-180) | 分子名称: | 4-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]phenol, Macrophage migration inhibitory factor, SODIUM ION, ... | 著者 | Robertson, M.J, Baxter, R.H.G, Jorgensen, W.L. | 登録日 | 2014-10-23 | 公開日 | 2015-03-11 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Design, synthesis, and protein crystallography of biaryltriazoles as potent tautomerase inhibitors of macrophage migration inhibitory factor. J.Am.Chem.Soc., 137, 2015
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3DG8
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![BU of 3dg8 by Molmil](/molmil-images/mine/3dg8) | Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with RJF670, NADPH, and dUMP | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide, ... | 著者 | Dasgupta, T, Chitnumsub, P, Maneeruttanarungroj, C, Kamchonwongpaisan, S, Nichols, S, Lyons, T.M, Tirado-Rives, J, Jorgensen, W.L, Yuthavong, Y, Anderson, K.S. | 登録日 | 2008-06-13 | 公開日 | 2009-01-27 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | 主引用文献 | Exploiting structural analysis, in silico screening, and serendipity to identify novel inhibitors of drug-resistant falciparum malaria. Acs Chem.Biol., 4, 2009
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3DGA
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![BU of 3dga by Molmil](/molmil-images/mine/3dga) | Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with RJF01302, NADPH, and dUMP | 分子名称: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide, ... | 著者 | Dasgupta, T, Chitnumsub, P, Maneeruttanarungroj, C, Kamchonwongpaisan, S, Nichols, S, Lyons, T.M, Tirado-Rives, J, Jorgensen, W.L, Yuthavong, Y, Anderson, K.S. | 登録日 | 2008-06-13 | 公開日 | 2009-01-27 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Exploiting structural analysis, in silico screening, and serendipity to identify novel inhibitors of drug-resistant falciparum malaria. Acs Chem.Biol., 4, 2009
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7T1T
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![BU of 7t1t by Molmil](/molmil-images/mine/7t1t) | JAK2 JH2 IN COMPLEX WITH JAK292 | 分子名称: | (2S)-2-[({4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}carbamoyl)amino]-4-phenylbutanoic acid, GLYCEROL, Tyrosine-protein kinase JAK2 | 著者 | Ippolito, J.A, Henry, S, Krimmer, S.G, Schlessinger, J, Jorgensen, W.L. | 登録日 | 2021-12-02 | 公開日 | 2022-05-25 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | 主引用文献 | Conversion of a False Virtual Screen Hit into Selective JAK2 JH2 Domain Binders Using Convergent Design Strategies Acs Med.Chem.Lett., 13, 2022
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7T0P
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![BU of 7t0p by Molmil](/molmil-images/mine/7t0p) | JAK2 JH2 IN COMPLEX WITH JAK315 | 分子名称: | 4'-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}-4-(benzyloxy)[1,1'-biphenyl]-3-carboxylic acid, GLYCEROL, Tyrosine-protein kinase JAK2 | 著者 | Ippolito, J.A, Liosi, M.-E, Krimmer, S.G, Schlessinger, J, Jorgensen, W.L. | 登録日 | 2021-11-30 | 公開日 | 2022-06-15 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | 主引用文献 | Insights on JAK2 Modulation by Potent, Selective, and Cell-Permeable Pseudokinase-Domain Ligands. J.Med.Chem., 65, 2022
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3JS2
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![BU of 3js2 by Molmil](/molmil-images/mine/3js2) | Crystal structure of minimal kinase domain of fibroblast growth factor receptor 1 in complex with 5-(2-thienyl)nicotinic acid | 分子名称: | 5-(2-thienyl)nicotinic acid, Basic fibroblast growth factor receptor 1, PHOSPHATE ION | 著者 | Bae, J.H, Ravindranathan, K.P, Mandiyan, V, Ekkati, A.R, Schlessinger, J, Jorgensen, W.L. | 登録日 | 2009-09-09 | 公開日 | 2010-02-23 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Discovery of novel fibroblast growth factor receptor 1 kinase inhibitors by structure-based virtual screening J.Med.Chem., 53, 2010
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4B9K
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![BU of 4b9k by Molmil](/molmil-images/mine/4b9k) | pVHL-ELOB-ELOC complex_(2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide bound | 分子名称: | (2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide, ACETATE ION, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 1, ... | 著者 | Buckley, D.L, Gustafson, J.L, VanMolle, I, Roth, A.G, SeopTae, H, Gareiss, P.C, Jorgensen, W.L, Ciulli, A, Crews, C.M. | 登録日 | 2012-09-05 | 公開日 | 2012-10-24 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Small-Molecule Inhibitors of the Interaction between the E3 Ligase Vhl and Hif1 Alpha Angew.Chem.Int.Ed.Engl., 51, 2012
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4B95
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![BU of 4b95 by Molmil](/molmil-images/mine/4b95) | pVHL-EloB-EloB-EloC complex_(2S,4R)-1-(2-chlorophenyl)carbonyl-N-[(4-chlorophenyl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide bound | 分子名称: | (2S,4R)-1-(2-chlorophenyl)carbonyl-N-[(4-chlorophenyl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, ACETATE ION, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 1, ... | 著者 | Buckley, D.L, Gustafson, J.L, VanMolle, I, Roth, A.G, SeopTae, H, Gareiss, P.C, Jorgensen, W.L, Ciulli, A, Crews, C.M. | 登録日 | 2012-08-31 | 公開日 | 2012-10-24 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Small-Molecule Inhibitors of the Interaction between the E3 Ligase Vhl and Hif1Alpha Angew.Chem.Int.Ed.Engl., 51, 2012
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6B1C
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![BU of 6b1c by Molmil](/molmil-images/mine/6b1c) | Macrophage Migration Inhibitory Factor in complex with a Naphthyridinone Inhibitor (4a) | 分子名称: | 2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one, Macrophage migration inhibitory factor, SULFATE ION | 著者 | Krimmer, S.G, Robertson, M.J, Jorgensen, W.L. | 登録日 | 2017-09-18 | 公開日 | 2018-01-03 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.163 Å) | 主引用文献 | Adding a Hydrogen Bond May Not Help: Naphthyridinone vs Quinoline Inhibitors of Macrophage Migration Inhibitory Factor. ACS Med Chem Lett, 8, 2017
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6B1K
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![BU of 6b1k by Molmil](/molmil-images/mine/6b1k) | Macrophage Migration Inhibitory Factor in Complex with a Naphthyridinone Inhibitor (3a) | 分子名称: | 2-[1-(4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one, GLYCEROL, Macrophage migration inhibitory factor, ... | 著者 | Krimmer, S.G, Robertson, M.J, Jorgensen, W.L. | 登録日 | 2017-09-18 | 公開日 | 2018-01-03 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | 主引用文献 | Adding a Hydrogen Bond May Not Help: Naphthyridinone vs Quinoline Inhibitors of Macrophage Migration Inhibitory Factor. ACS Med Chem Lett, 8, 2017
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6CBG
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![BU of 6cbg by Molmil](/molmil-images/mine/6cbg) | Macrophage Migration Inhibitory Factor in Complex with a Pyrazole Inhibitor (5) | 分子名称: | 3-(1H-pyrazol-4-yl)benzoic acid, GLYCEROL, Macrophage migration inhibitory factor, ... | 著者 | Robertson, M.J, Krimmer, S.G, Jorgensen, W.L. | 登録日 | 2018-02-02 | 公開日 | 2018-04-04 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Optimization of Pyrazoles as Phenol Surrogates to Yield Potent Inhibitors of Macrophage Migration Inhibitory Factor. ChemMedChem, 13, 2018
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6CBH
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![BU of 6cbh by Molmil](/molmil-images/mine/6cbh) | Macrophage Migration Inhibitory Factor in Complex with a Pyrazole Inhibitor (8m) | 分子名称: | 5-(3-fluoro-1H-pyrazol-4-yl)-2-[(naphthalen-2-yl)oxy]benzoic acid, GLYCEROL, ISOPROPYL ALCOHOL, ... | 著者 | Robertson, M.J, Krimmer, S.G, Jorgensen, W.L. | 登録日 | 2018-02-02 | 公開日 | 2018-04-04 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Optimization of Pyrazoles as Phenol Surrogates to Yield Potent Inhibitors of Macrophage Migration Inhibitory Factor. ChemMedChem, 13, 2018
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6CBF
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![BU of 6cbf by Molmil](/molmil-images/mine/6cbf) | |
6CB5
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![BU of 6cb5 by Molmil](/molmil-images/mine/6cb5) | |
6B2C
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![BU of 6b2c by Molmil](/molmil-images/mine/6b2c) | Macrophage Migration Inhibitory Factor in Complex with a Naphthyridinone Inhibitor (4b) | 分子名称: | Macrophage migration inhibitory factor, SULFATE ION, {2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-8-oxo-1,7-naphthyridin-7(8H)-yl}acetic acid | 著者 | Krimmer, S.G, Robertson, M.J, Jorgensen, W.L. | 登録日 | 2017-09-19 | 公開日 | 2018-01-03 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Adding a Hydrogen Bond May Not Help: Naphthyridinone vs Quinoline Inhibitors of Macrophage Migration Inhibitory Factor. ACS Med Chem Lett, 8, 2017
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6DTX
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![BU of 6dtx by Molmil](/molmil-images/mine/6dtx) | Wildtype HIV-1 Reverse Transcriptase in complex with JLJ 578 | 分子名称: | 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile, GLYCEROL, Reverse transcriptase/ribonuclease H, ... | 著者 | Sasaki, T, Gannam, Z.T.K, Anderson, K.S, Jorgensen, W.L, Lee, W. | 登録日 | 2018-06-18 | 公開日 | 2019-07-31 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (3.327 Å) | 主引用文献 | Molecular and cellular studies evaluating a potent 2-cyanoindolizine catechol diether NNRTI targeting wildtype and Y181C mutant HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 29, 2019
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6DTW
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![BU of 6dtw by Molmil](/molmil-images/mine/6dtw) | HIV-1 Reverse Transcriptase Y181C Mutant in complex with JLJ 578 | 分子名称: | 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | 著者 | Sasaki, T, Gannam, Z.T.K, Anderson, K.S, Jorgensen, W.L, Lee, W. | 登録日 | 2018-06-18 | 公開日 | 2019-07-31 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.742 Å) | 主引用文献 | Molecular and cellular studies evaluating a potent 2-cyanoindolizine catechol diether NNRTI targeting wildtype and Y181C mutant HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 29, 2019
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2XEI
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![BU of 2xei by Molmil](/molmil-images/mine/2xei) | Human glutamate carboxypeptidase II in complex with Antibody- Recruiting Molecule ARM-P2 | 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, CALCIUM ION, ... | 著者 | Zhang, A.X, Murelli, R.P, Barinka, C, Michel, J, Cocleaza, A, Jorgensen, W.L, Lubkowski, J, Spiegel, D.A. | 登録日 | 2010-05-14 | 公開日 | 2010-09-08 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | A Remote Arene-Binding Site on Prostate Specific Membrane Antigen Revealed by Antibody-Recruiting Small Molecules. J.Am.Chem.Soc., 132, 2010
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2XEG
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![BU of 2xeg by Molmil](/molmil-images/mine/2xeg) | Human glutamate carboxypeptidase II in complex with Antibody- Recruiting Molecule ARM-P4 | 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, CALCIUM ION, ... | 著者 | Zhang, A.X, Murelli, R.P, Barinka, C, Michel, J, Cocleaza, A, Jorgensen, W.L, Lubkowski, J, Spiegel, D.A. | 登録日 | 2010-05-14 | 公開日 | 2010-09-08 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | A Remote Arene-Binding Site on Prostate Specific Membrane Antigen Revealed by Antibody-Recruiting Small Molecules. J.Am.Chem.Soc., 132, 2010
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