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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5J7P
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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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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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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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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: | 2024-10-23 | | 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: | 2024-10-09 | | 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: | 2024-11-13 | | 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: | 2024-11-13 | | 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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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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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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6CBH
 | | Macrophage Migration Inhibitory Factor in Complex with a Pyrazole Inhibitor (8m) | | Descriptor: | 5-(3-fluoro-1H-pyrazol-4-yl)-2-[(naphthalen-2-yl)oxy]benzoic acid, GLYCEROL, ISOPROPYL ALCOHOL, ... | | Authors: | Robertson, M.J, Krimmer, S.G, Jorgensen, W.L. | | Deposit date: | 2018-02-02 | | Release date: | 2018-04-04 | | Last modified: | 2024-03-13 | | 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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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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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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6CBF
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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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6DTW
 | | HIV-1 Reverse Transcriptase Y181C Mutant 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, MAGNESIUM ION, 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 (2.742 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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6CB5
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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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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 | | Descriptor: | (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, ... | | Authors: | Buckley, D.L, Gustafson, J.L, VanMolle, I, Roth, A.G, SeopTae, H, Gareiss, P.C, Jorgensen, W.L, Ciulli, A, Crews, C.M. | | Deposit date: | 2012-09-05 | | Release date: | 2012-10-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 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
 | | pVHL-EloB-EloB-EloC complex_(2S,4R)-1-(2-chlorophenyl)carbonyl-N-[(4-chlorophenyl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide bound | | Descriptor: | (2S,4R)-1-(2-chlorophenyl)carbonyl-N-[(4-chlorophenyl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, ACETATE ION, TRANSCRIPTION ELONGATION FACTOR B POLYPEPTIDE 1, ... | | Authors: | Buckley, D.L, Gustafson, J.L, VanMolle, I, Roth, A.G, SeopTae, H, Gareiss, P.C, Jorgensen, W.L, Ciulli, A, Crews, C.M. | | Deposit date: | 2012-08-31 | | Release date: | 2012-10-24 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Small-Molecule Inhibitors of the Interaction between the E3 Ligase Vhl and Hif1Alpha
Angew.Chem.Int.Ed.Engl., 51, 2012
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