4D4K
| human PFKFB3 in complex with a pyrrolopyrimidone compound | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, 7-(4-methoxyphenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, ... | Authors: | Stgallay, S.A, Bennett, N, Critchlow, S, Davies, G, Debreczeni, J.E, Evans, N, Holdgate, G, Jones, N.P, Leach, L, Maman, S, McLoughlin, S, Preston, M, Rigoreau, L, Thomas, A, Walker, G, Walsch, J, Ward, R.A, Wheatley, E, Winter, J. | Deposit date: | 2014-10-29 | Release date: | 2016-01-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.24 Å) | Cite: | Identifying a Novel Series of Pfkfb3 Inhibitors as a Metabolic Approach to Treating Cancer from Hts, Biophysical and Biochemical Methods To be Published
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4D4M
| human PFKFB3 in complex with a pyrrolopyrimidone compound | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, 7-(4-bromophenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, ... | Authors: | Stgallay, S.A, Bennett, N, Critchlow, S, Davies, G, Debreczeni, J.E, Evans, N, Holdgate, G, Jones, N.P, Leach, L, Maman, S, McLoughlin, S, Preston, M, Rigoreau, L, Thomas, A, Walker, G, Walsch, J, Ward, R.A, Wheatley, E, Winter, J. | Deposit date: | 2014-10-29 | Release date: | 2016-01-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Identifying a Novel Series of Pfkfb3 Inhibitors as a Metabolic Approach to Treating Cancer from Hts, Biophysical and Biochemical Methods To be Published
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4D4J
| human PFKFB3 in complex with a pyrrolopyrimidone compound | Descriptor: | 5-(4-bromophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ... | Authors: | Stgallay, S.A, Bennett, N, Critchlow, S, Davies, G, Debreczeni, J.E, Evans, N, Holdgate, G, Jones, N.P, Leach, L, Maman, S, McLoughlin, S, Preston, M, Rigoreau, L, Thomas, A, Walker, G, Walsch, J, Ward, R.A, Wheatley, E, Winter, J. | Deposit date: | 2014-10-29 | Release date: | 2016-01-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Identifying a Novel Series of Pfkfb3 Inhibitors as a Metabolic Approach to Treating Cancer from Hts, Biophysical and Biochemical Methods To be Published
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6AH9
| Crystal structure of enoyl-ACP reductase from Acinetobacter baumannii in complex with NAD and Triclosan | Descriptor: | Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, TRICLOSAN | Authors: | Rani, S.T, Nataraj, V, Laxminarasimhan, A, Thomas, A, Krishnamurthy, N. | Deposit date: | 2018-08-17 | Release date: | 2019-08-21 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Crystal structure of enoyl-ACP reductase from Acinetobacter baumannii in complex with NAD and Triclosan To Be Published
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5CMB
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5CMC
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3ZI8
| Structure of the R17A mutant of the Ralstonia soleanacerum lectin at 1.5 Angstrom in complex with L-fucose | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, MAGNESIUM ION, PUTATIVE FUCOSE-BINDING LECTIN PROTEIN, ... | Authors: | Arnaud, J, Audfray, A, Claudinon, J, Trondle, K, Trosvalet, M, Thomas, A, Varrot, A, Romer, W, Imberty, A. | Deposit date: | 2013-01-07 | Release date: | 2013-07-31 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Reduction of Lectin Valency Drastically Changes Glycolipid Dynamics in Membranes, But not Surface Avidity. Acs Chem.Biol., 8, 2013
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3HVL
| Tethered PXR-LBD/SRC-1p complexed with SR-12813 | Descriptor: | Pregnane X receptor, Linker, Steroid receptor coactivator 1, ... | Authors: | Lesburg, C.A, Wang, W, Prosise, W.W, Chen, J, Taremi, S.S, Le, H.V, Madison, V, Cui, X, Thomas, A, Cheng, K.C. | Deposit date: | 2009-06-16 | Release date: | 2009-08-04 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Construction and characterization of a fully active PXR/SRC-1 tethered protein with increased stability Protein Eng.Des.Sel., 21, 2008
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4D4L
| human PFKFB3 in complex with a pyrrolopyrimidone compound | Descriptor: | 5-(4-chlorophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ... | Authors: | Stgallay, S.A, Bennett, N, Critchlow, S, Davies, G, Debreczeni, J.E, Evans, N, Holdgate, G, Jones, N.P, Leach, L, Maman, S, McLoughlin, S, Preston, M, Rigoreau, L, Thomas, A, Walker, G, Walsch, J, Ward, R.A, Wheatley, E, Winter, J. | Deposit date: | 2014-10-29 | Release date: | 2016-01-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.16 Å) | Cite: | Identifying a Novel Series of Pfkfb3 Inhibitors as a Metabolic Approach to Treating Cancer from Hts, Biophysical and Biochemical Methods To be Published
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6W3E
| Structure of phosphorylated IRE1 in complex with G-0701 | Descriptor: | Serine/threonine-protein kinase/endoribonuclease IRE1, methyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate | Authors: | Ferri, E, Wang, W, Joachim, R, Mortara, K. | Deposit date: | 2020-03-09 | Release date: | 2020-12-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.737 Å) | Cite: | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands. Nat Commun, 11, 2020
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6W39
| Structure of unphosphorylated IRE1 in complex with G-1749 | Descriptor: | Serine/threonine-protein kinase/endoribonuclease IRE1, ethyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate | Authors: | Ferri, E, Wang, W, Joachim, R, Mortara, K. | Deposit date: | 2020-03-09 | Release date: | 2020-12-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.736 Å) | Cite: | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands. Nat Commun, 11, 2020
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6W3B
| Structure of apo unphosphorylated IRE1 | Descriptor: | Serine/threonine-protein kinase/endoribonuclease IRE1 | Authors: | Wallweber, H, Mortara, K, Ferri, E, Rudolph, J, Wang, W. | Deposit date: | 2020-03-09 | Release date: | 2020-12-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands. Nat Commun, 11, 2020
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8F2P
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4X1T
| The crystal structure of Arabidopsis thaliana galactolipid synthase MGD1 in complex with UDP | Descriptor: | 1,2-ETHANEDIOL, Monogalactosyldiacylglycerol synthase 1, chloroplastic, ... | Authors: | Rocha, J, Breton, C. | Deposit date: | 2014-11-25 | Release date: | 2016-02-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural insights and membrane binding properties of MGD1, the major galactolipid synthase in plants. Plant J., 85, 2016
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4WYI
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6W3K
| Structure of unphosphorylated human IRE1 bound to G-9807 | Descriptor: | 4-[5-[2,6-bis(fluoranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyridin-3-yl]-2-(4-oxidanylpiperidin-1-yl)-1~{H}-pyrimidin-6-one, Serine/threonine-protein kinase/endoribonuclease IRE1 | Authors: | Lammens, A, Wang, W, Ferri, E, Rudolph, J. | Deposit date: | 2020-03-09 | Release date: | 2020-12-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands. Nat Commun, 11, 2020
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6W3A
| Structure of unphosphorylated IRE1 in complex with G-7658 | Descriptor: | Serine/threonine-protein kinase/endoribonuclease IRE1, ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]but-2-ynamide | Authors: | Ferri, E, Wang, W, Joachim, R, Mortara, K. | Deposit date: | 2020-03-09 | Release date: | 2020-12-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.606 Å) | Cite: | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands. Nat Commun, 11, 2020
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6W3C
| Structure of phosphorylated apo IRE1 | Descriptor: | Serine/threonine-protein kinase/endoribonuclease IRE1 | Authors: | Wallweber, H, Mortara, K, Ferri, E, Wang, W, Rudolph, J. | Deposit date: | 2020-03-09 | Release date: | 2020-12-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands. Nat Commun, 11, 2020
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2YK9
| Tricyclic series of Hsp90 inhibitors | Descriptor: | 4-(1H-IMIDAZO[4,5-C]PYRIDIN-2-YL)FLUOREN-9-ONE, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Dupuy, A, Vallee, F. | Deposit date: | 2011-05-26 | Release date: | 2011-10-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 54, 2011
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2YKB
| Tricyclic series of Hsp90 inhibitors | Descriptor: | HEAT SHOCK PROTEIN HSP 90-ALPHA, N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-SUCCINAMIDE | Authors: | Dupuy, A, Vallee, F. | Deposit date: | 2011-05-26 | Release date: | 2011-10-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 54, 2011
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2YKC
| Tricyclic series of Hsp90 inhibitors | Descriptor: | HEAT SHOCK PROTEIN HSP 90-ALPHA, N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL-ISONICOTINAMIDE | Authors: | Dupuy, A, Vallee, F. | Deposit date: | 2011-05-26 | Release date: | 2011-10-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 54, 2011
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2YKJ
| Tricyclic series of Hsp90 inhibitors | Descriptor: | 2-AMINO-N-[4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)--9H-FLUOREN-9-YL]-ISONICOTINAMIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Dupuy, A, Vallee, F. | Deposit date: | 2011-05-27 | Release date: | 2011-10-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 54, 2011
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2YJW
| Tricyclic series of Hsp90 inhibitors | Descriptor: | 4-(5-METHYL-4-PHENYLISOXAZOL-3-YL)BENZENE-1,3-DIOL, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Dupuy, A, Vallee, F. | Deposit date: | 2011-05-24 | Release date: | 2011-10-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 54, 2011
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2YKI
| Tricyclic series of Hsp90 inhibitors | Descriptor: | 1-H-PYRROLO[2,3-B]PYRIDINE-4-CARBOXYLIC ACID [4-(3H-IMIDAZO[4,5-C]PYRIDIN-2-YL)-9H-FLUOREN-9-YL]-AMIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA | Authors: | Dupuy, A, Vallee, F. | Deposit date: | 2011-05-27 | Release date: | 2011-10-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 54, 2011
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2YKE
| Tricyclic series of Hsp90 inhibitors | Descriptor: | HEAT SHOCK PROTEIN HSP 90-ALPHA, N-[(4R)-4-(3H-imidazo[4,5-c]pyridin-2-yl)-4H-fluoren-9-yl]quinoline-5-carboxamide | Authors: | Dupuy, A, Vallee, F. | Deposit date: | 2011-05-26 | Release date: | 2011-10-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone. J.Med.Chem., 54, 2011
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