8UR9
| Crystal Structure of the SARS-CoV-2 Main Protease in Complex with Compound 61 | Descriptor: | (5P)-5-[(1P,3M,3'P)-3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione, 3C-like proteinase nsp5 | Authors: | Papini, C, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2023-10-25 | Release date: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Proof-of-concept studies with a computationally designed M pro inhibitor as a synergistic combination regimen alternative to Paxlovid. Proc.Natl.Acad.Sci.USA, 121, 2024
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5J7P
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5HVT
| Crystal Structure of Macrophage Migration Inhibitory Factor (MIF) with a Potent Inhibitor (NVS-2) | Descriptor: | 7-hydroxy-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,3-benzoxazin-2-one, GLYCEROL, ISOPROPYL ALCOHOL, ... | Authors: | Robertson, M.J, Jorgensen, W.L. | Deposit date: | 2016-01-28 | Release date: | 2016-06-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | 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
| Crystal Structure of Macrophage Migration Inhibitory Factor (MIF) with a Biaryltriazole Inhibitor (3i-305) | Descriptor: | 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, ... | Authors: | Robertson, M.J, Jorgensen, W.L. | Deposit date: | 2016-01-28 | Release date: | 2016-06-29 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | 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
| Macrophage Migration Inhibitory Factor bound to Inhibitor K664 Derivative | Descriptor: | 4-(imidazo[1,2-a]pyridin-2-yl)benzene-1,2-diol, GLYCEROL, ISOPROPYL ALCOHOL, ... | Authors: | Robertson, M.J, Jorgensen, W.L. | Deposit date: | 2016-04-06 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Irregularities in enzyme assays: The case of macrophage migration inhibitory factor. Bioorg.Med.Chem.Lett., 26, 2016
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2XEI
| Human glutamate carboxypeptidase II in complex with Antibody- Recruiting Molecule ARM-P2 | Descriptor: | 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, ... | Authors: | Zhang, A.X, Murelli, R.P, Barinka, C, Michel, J, Cocleaza, A, Jorgensen, W.L, Lubkowski, J, Spiegel, D.A. | Deposit date: | 2010-05-14 | Release date: | 2010-09-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | 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
| Human glutamate carboxypeptidase II in complex with Antibody- Recruiting Molecule ARM-P4 | Descriptor: | 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, ... | Authors: | Zhang, A.X, Murelli, R.P, Barinka, C, Michel, J, Cocleaza, A, Jorgensen, W.L, Lubkowski, J, Spiegel, D.A. | Deposit date: | 2010-05-14 | Release date: | 2010-09-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | 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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2XEJ
| Human glutamate carboxypeptidase II in complex with ARM-M4, urea- based inhibitor | Descriptor: | 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, ... | Authors: | Zhang, A.X, Murelli, R, Barinka, C, Michel, J, Cocleaza, A, Jorgensen, W.L, Lubkowski, J, Spiegel, D.A. | Deposit date: | 2010-05-14 | Release date: | 2010-09-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | 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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2XEF
| Human glutamate carboxypeptidase II in complex with Antibody- Recruiting Molecule ARM-P8 | Descriptor: | 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, ... | Authors: | Zhang, A.X, Murelli, R.P, Barinka, C, Michel, J, Cocleaza, A, Jorgensen, W.L, Lubkowski, J, Spiegel, D.A. | Deposit date: | 2010-05-14 | Release date: | 2010-09-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | 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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7JYO
| JAK2 JH2 in complex with JAK064 | Descriptor: | 3-({4-amino-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}oxy)benzoic acid, GLYCEROL, Tyrosine-protein kinase JAK2 | Authors: | Puleo, D.E, Krimmer, S.G, Newton, A.S, Schlessinger, J, Jorgensen, W.L. | Deposit date: | 2020-08-31 | Release date: | 2021-07-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.16127229 Å) | Cite: | Indoloxytriazines as binding molecules for the JAK2 JH2 pseudokinase domain and its V617F variant Tetrahedron Lett., 77, 2021
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7JYQ
| JAK2 JH2 in complex with JAK020 | Descriptor: | GLYCEROL, N~2~-(4-fluorophenyl)-6-{[(5-{[(oxolan-2-yl)methyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1,3,5-triazine-2,4-diamine, Tyrosine-protein kinase JAK2 | Authors: | Puleo, D.E, Krimmer, S.G, Newton, A.S, Schlessinger, J, Jorgensen, W.L. | Deposit date: | 2020-08-31 | Release date: | 2021-07-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85941613 Å) | Cite: | Indoloxytriazines as binding molecules for the JAK2 JH2 pseudokinase domain and its V617F variant Tetrahedron Lett., 77, 2021
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7KRD
| Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-(3-chloro-5-cyanophenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ702) | Descriptor: | 4-(3-chloro-5-cyanophenoxy)-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | Authors: | Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2020-11-19 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead. Acs Med.Chem.Lett., 12, 2021
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6PFC
| Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-methoxyphenyl)acetic acid | Descriptor: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, ... | Authors: | Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2019-06-21 | Release date: | 2019-10-16 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.689 Å) | Cite: | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors. Eur.J.Med.Chem., 183, 2019
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3JS2
| Crystal structure of minimal kinase domain of fibroblast growth factor receptor 1 in complex with 5-(2-thienyl)nicotinic acid | Descriptor: | 5-(2-thienyl)nicotinic acid, Basic fibroblast growth factor receptor 1, PHOSPHATE ION | Authors: | Bae, J.H, Ravindranathan, K.P, Mandiyan, V, Ekkati, A.R, Schlessinger, J, Jorgensen, W.L. | Deposit date: | 2009-09-09 | Release date: | 2010-02-23 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of novel fibroblast growth factor receptor 1 kinase inhibitors by structure-based virtual screening J.Med.Chem., 53, 2010
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4WRB
| Macrophage Migration Inhibitory Factor in complex with a biaryltriazole inhibitor (3b-190) | Descriptor: | 4-{4-[6-(2-methoxyethoxy)quinolin-2-yl]-1H-1,2,3-triazol-1-yl}phenol, GLYCEROL, ISOPROPYL ALCOHOL, ... | Authors: | Robertson, M.J, Baxter, R.H.G, Jorgensen, W.L. | Deposit date: | 2014-10-23 | Release date: | 2015-03-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | 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
| Macrophage Migration Inhibitory Factor in complex with a biaryltriazole inhibitor (3b-180) | Descriptor: | 4-[4-(quinolin-2-yl)-1H-1,2,3-triazol-1-yl]phenol, Macrophage migration inhibitory factor, SODIUM ION, ... | Authors: | Robertson, M.J, Baxter, R.H.G, Jorgensen, W.L. | Deposit date: | 2014-10-23 | Release date: | 2015-03-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | 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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6B1C
| Macrophage Migration Inhibitory Factor in complex with a Naphthyridinone Inhibitor (4a) | Descriptor: | 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 | Authors: | Krimmer, S.G, Robertson, M.J, Jorgensen, W.L. | Deposit date: | 2017-09-18 | Release date: | 2018-01-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.163 Å) | Cite: | 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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6B2C
| Macrophage Migration Inhibitory Factor in Complex with a Naphthyridinone Inhibitor (4b) | Descriptor: | 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 | Authors: | Krimmer, S.G, Robertson, M.J, Jorgensen, W.L. | Deposit date: | 2017-09-19 | Release date: | 2018-01-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 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
| Macrophage Migration Inhibitory Factor in Complex with a Naphthyridinone Inhibitor (3a) | Descriptor: | 2-[1-(4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one, GLYCEROL, Macrophage migration inhibitory factor, ... | Authors: | Krimmer, S.G, Robertson, M.J, Jorgensen, W.L. | Deposit date: | 2017-09-18 | Release date: | 2018-01-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | 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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3DG8
| Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with RJF670, NADPH, and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide, ... | Authors: | Dasgupta, T, Chitnumsub, P, Maneeruttanarungroj, C, Kamchonwongpaisan, S, Nichols, S, Lyons, T.M, Tirado-Rives, J, Jorgensen, W.L, Yuthavong, Y, Anderson, K.S. | Deposit date: | 2008-06-13 | Release date: | 2009-01-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | 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
| Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with RJF01302, NADPH, and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide, ... | Authors: | Dasgupta, T, Chitnumsub, P, Maneeruttanarungroj, C, Kamchonwongpaisan, S, Nichols, S, Lyons, T.M, Tirado-Rives, J, Jorgensen, W.L, Yuthavong, Y, Anderson, K.S. | Deposit date: | 2008-06-13 | Release date: | 2009-01-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | 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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6CB5
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6DTX
| Wildtype HIV-1 Reverse Transcriptase in complex with JLJ 578 | Descriptor: | 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile, GLYCEROL, Reverse transcriptase/ribonuclease H, ... | Authors: | Sasaki, T, Gannam, Z.T.K, Anderson, K.S, Jorgensen, W.L, Lee, W. | Deposit date: | 2018-06-18 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.327 Å) | Cite: | 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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6CBF
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6CBG
| Macrophage Migration Inhibitory Factor in Complex with a Pyrazole Inhibitor (5) | Descriptor: | 3-(1H-pyrazol-4-yl)benzoic acid, GLYCEROL, Macrophage migration inhibitory factor, ... | Authors: | Robertson, M.J, Krimmer, S.G, Jorgensen, W.L. | Deposit date: | 2018-02-02 | Release date: | 2018-04-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Optimization of Pyrazoles as Phenol Surrogates to Yield Potent Inhibitors of Macrophage Migration Inhibitory Factor. ChemMedChem, 13, 2018
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