7U5Z
 
 | | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with JLJ353 | | Descriptor: | 2-chloro-4-({5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl}amino)benzonitrile, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Hollander, K, Carter, Z, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2022-03-03 | | Release date: | 2023-03-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design, synthesis, and biological testing of biphenylmethyloxazole inhibitors targeting HIV-1 reverse transcriptase.
Bioorg.Med.Chem.Lett., 84, 2023
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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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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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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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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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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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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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8STT
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) varient in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)indolizine-2-carbonitrile (JLJ555), a non-nucleoside inhibitor | | Descriptor: | 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Hollander, K, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-05-11 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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8STR
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), a non-nucleoside inhibitor | | Descriptor: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Hollander, K, Chan, A.H, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-05-11 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.77 Å) | | Cite: | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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8STP
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) varient in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)indolizine-2-carbonitrile (JLJ555), a non-nucleoside inhibitor | | Descriptor: | 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile, Reverse transcriptase/ribonuclease H, p51 RT | | Authors: | Hollander, K, Frey, K.M, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-05-11 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.09 Å) | | Cite: | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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8STS
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), a non-nucleoside inhibitor | | Descriptor: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Hollander, K, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-05-11 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (3.02 Å) | | Cite: | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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8STQ
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600), a non-nucleoside inhibitor | | Descriptor: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | Authors: | Hollander, K, Frey, K.M, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-05-11 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.955 Å) | | Cite: | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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8STU
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) variant in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-6-fluoroindolizine-2-carbonitrile (JLJ578), a non-nucleoside inhibitor | | Descriptor: | 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, ... | | Authors: | Hollander, K, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-05-11 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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8STV
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) variant in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600), a non-nucleoside inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile, MAGNESIUM ION, ... | | Authors: | Hollander, K, Jorgensen, W.L, Anderson, K.S. | | Deposit date: | 2023-05-11 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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7SZW
 | | JAK2 JH2 in complex with JAK249 | | Descriptor: | 4-(4-{[5-amino-3-(4-sulfamoylanilino)-1H-1,2,4-triazole-1-carbonyl]amino}phenyl)pyridine-2-carboxylic acid, Tyrosine-protein kinase JAK2 | | Authors: | Krimmer, S.G, Liosi, M.E, Schlessinger, J, Jorgensen, W.L. | | Deposit date: | 2021-11-29 | | Release date: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.90646267 Å) | | Cite: | Insights on JAK2 Modulation by Potent, Selective, and Cell-Permeable Pseudokinase-Domain Ligands.
J.Med.Chem., 65, 2022
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7T1T
 | | JAK2 JH2 IN COMPLEX WITH JAK292 | | Descriptor: | (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 | | Authors: | Ippolito, J.A, Henry, S, Krimmer, S.G, Schlessinger, J, Jorgensen, W.L. | | Deposit date: | 2021-12-02 | | Release date: | 2022-05-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | 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
 | | JAK2 JH2 IN COMPLEX WITH JAK315 | | Descriptor: | 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 | | Authors: | Ippolito, J.A, Liosi, M.-E, Krimmer, S.G, Schlessinger, J, Jorgensen, W.L. | | Deposit date: | 2021-11-30 | | Release date: | 2022-06-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Insights on JAK2 Modulation by Potent, Selective, and Cell-Permeable Pseudokinase-Domain Ligands.
J.Med.Chem., 65, 2022
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6CBF
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