4DMX
 
 | | Cathepsin K inhibitor | | Descriptor: | (1R,2R)-N-(1-cyanocyclopropyl)-2-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}cyclohexanecarboxamide, Cathepsin K, GLYCEROL | | Authors: | Dossetter, A.G, Beeley, H, Bowyer, J, Cook, C.R, Crawford, J.J, Finlayson, J.E, Heron, N.M, Heyes, C, Highton, A.J, Hudson, J.A, Kenny, P.W, Martin, S, MacFaul, P.A, McGuire, T.M, Gutierrez, P.M, Morley, A.D, Morris, J.J, Page, K.M, Rosenbrier Ribeiro, L, Sawney, H, Steinbacher, S, Krapp, S, Jestel, A, Smith, C, Vickers, M. | | Deposit date: | 2012-02-08 | | Release date: | 2012-07-11 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | (1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis.
J.Med.Chem., 55, 2012
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4DMY
 | | Cathepsin K inhibitor | | Descriptor: | (1R,2R)-N-(1-cyanocyclopropyl)-2-[(8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]cyclohexanecarboxamide, Cathepsin K, GLYCEROL, ... | | Authors: | Dossetter, A.G, Beeley, H, Bowyer, J, Cook, C.R, Crawford, J.J, Finlayson, J.E, Heron, N.M, Heyes, C, Highton, A.J, Hudson, J.A, Kenny, P.W, Martin, S, MacFaul, P.A, McGuire, T.M, Gutierrez, P.M, Morley, A.D, Morris, J.J, Page, K.M, Rosenbrier Ribeiro, L, Sawney, H, Steinbacher, S, Krapp, S, Jestel, A, Smith, C, Vickers, M. | | Deposit date: | 2012-02-08 | | Release date: | 2012-07-11 | | Last modified: | 2018-01-24 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | (1R,2R)-N-(1-cyanocyclopropyl)-2-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)cyclohexanecarboxamide (AZD4996): a potent and highly selective cathepsin K inhibitor for the treatment of osteoarthritis.
J.Med.Chem., 55, 2012
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5ACC
 | | A Novel Oral Selective Estrogen Receptor Down-regulator, AZD9496, drives Tumour Growth Inhibition in Estrogen Receptor positive and ESR1 Mutant Models | | Descriptor: | (E)-3-(3,5-DIFLUORO-4-((1R,3R)-2-(2-FLUORO-2- METHYLPROPYL)-3-METHYL-2,3,4,9-TETRAHYDRO-1H-PYRIDO(3,4-B)INDOL-1-YL)PHENYL)ACRYLIC ACID, ESTROGEN RECEPTOR | | Authors: | Norman, R.A, Weir, H.M, Bradbury, R.H, Lawson, M, Rabow, A.A, Buttar, D, Callis, R.J, Curwen, J.O, de Almeida, C, Ballard, P, Hulse, M, Donald, C.S, Feron, L.J.L, Gingell, H, Karoutchi, G, MacFaul, P, Moss, T, Pearson, S.E, Tonge, M, Davies, G, Walker, G.E, Wilson, Z, Rowlinson, R, Powell, S, Hemsley, P, Linney, E, Campbell, H, Ghazoui, Z, Sadler, C, Richmond, G, Pazolli, E, Mazzola, A.M, DCruz, C, De Savi, C. | | Deposit date: | 2015-08-15 | | Release date: | 2015-12-16 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Optimization of a Novel Binding Motif to (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-Fluoro-2-Methylpropyl)-3-Methyl-2, 3,4,9-Tetrahydro-1H-Pyrido[3,4-B]Indol-1-Yl)Phenyl)Acrylic Acid (Azd9496), a Potent and Orally Bioavailable Selective Estrogen Receptor Downregulator and Antagonist.
J.Med.Chem., 58, 2015
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5AJX
 | | Human PFKFB3 in complex with an indole inhibitor 3 | | Descriptor: | (2S)-N-[4-[3-cyano-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indol-5-yl]oxyphenyl]pyrrolidine-2-carboxamide, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ... | | Authors: | Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J. | | Deposit date: | 2015-02-27 | | Release date: | 2015-04-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
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5AK2
 | | Oxyphenylpropenoic acids as Oral Selective Estrogen Receptor Down- Regulators. | | Descriptor: | (E)-3-[4-[[3-(4-fluoranyl-2-methyl-phenyl)-7-oxidanyl-2-oxidanylidene-chromen-4-yl]methyl]phenyl]prop-2-enoic acid, ESTROGEN RECEPTOR | | Authors: | Degorce, S, Bailey, A, Callis, R, De Savi, C, Ducray, R, Lamot, P, MacFaul, P, Maudet, M, Norman, R.A, Scott, J.S, Phillips, C. | | Deposit date: | 2015-02-27 | | Release date: | 2015-04-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Investigation of (E)-3-[4-(2-Oxo-3-Aryl-Chromen-4-Yl)Oxyphenyl]Acrylic Acids as Oral Selective Estrogen Receptor Down-Regulators.
J.Med.Chem., 58, 2015
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5AJY
 | | Human PFKFB3 in complex with an indole inhibitor 4 | | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, N-(4-{[3-(1-methyl-1H-pyrazol-4-yl)-1H-indol-5-yl]oxy}phenyl)glycinamide, ... | | Authors: | Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J. | | Deposit date: | 2015-02-27 | | Release date: | 2015-04-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
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5AJV
 | | Human PFKFB3 in complex with an indole inhibitor 1 | | Descriptor: | (2S)-2-amino-N-[4-[(2-amino-3-cyano-1H-indol-5-yl)oxy]phenyl]-3-hydroxy-propanamide, 2,6-di-O-phosphono-beta-D-fructofuranose, HUMAN PFKFB3, ... | | Authors: | Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J. | | Deposit date: | 2015-02-27 | | Release date: | 2015-04-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
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8A12
 | | Plasmodium falciparum Myosin A full-length, post-rigor state complexed to Mg.ATP-gamma-S | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Moussaoui, D, Robblee, J.P, Auguin, D, Fisher, F, Fagnant, P.M, MacFarlane, J.E, Mueller-Dieckmann, C, Baum, J, Robert-Paganin, J, Trybus, K.M, Houdusse, A. | | Deposit date: | 2022-05-31 | | Release date: | 2023-06-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Mechanism of small molecule inhibition of Plasmodium falciparum myosin A informs antimalarial drug design.
Nat Commun, 14, 2023
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3V2N
 | | COMPcc in complex with fatty acids | | Descriptor: | Cartilage Oligomerization matrix protein (coiled-coil domain), MYRISTIC ACID | | Authors: | Stetefeld, J. | | Deposit date: | 2011-12-12 | | Release date: | 2013-01-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The pentameric channel of COMPcc in complex with different fatty acids.
Plos One, 7, 2012
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3V2Q
 | | COMPcc in complex with fatty acids | | Descriptor: | Cartilage Oligomerization matrix protein (coiled-coil domain), PALMITIC ACID | | Authors: | Stetefeld, J. | | Deposit date: | 2011-12-12 | | Release date: | 2013-01-16 | | Last modified: | 2013-03-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The pentameric channel of COMPcc in complex with different fatty acids.
Plos One, 7, 2012
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3V2P
 | | COMPcc in complex with fatty acids | | Descriptor: | Cartilage Oligomerization matrix protein (coiled-coil domain), STEARIC ACID | | Authors: | Stetefeld, J. | | Deposit date: | 2011-12-12 | | Release date: | 2013-01-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.873 Å) | | Cite: | The pentameric channel of COMPcc in complex with different fatty acids.
Plos One, 7, 2012
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5AJW
 | | Human PFKFB3 in complex with an indole inhibitor 2 | | Descriptor: | 2-amino-N-[4-(2-amino-1-benzyl-3-cyano-indol-5-yl)oxyphenyl]acetamide, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ... | | Authors: | Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J. | | Deposit date: | 2015-02-27 | | Release date: | 2015-04-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
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5AJZ
 | | Human PFKFB3 in complex with an indole inhibitor 5 | | Descriptor: | 2-azanyl-N-[4-[(3-cyano-1H-indol-5-yl)oxy]phenyl]ethanamide, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ... | | Authors: | Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J. | | Deposit date: | 2015-02-27 | | Release date: | 2015-04-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
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5AK0
 | | Human PFKFB3 in complex with an indole inhibitor 6 | | Descriptor: | (2S)-N-[4-[1-METHYL-3-(1-METHYLPYRAZOL-4-YL)INDOL-5-YL]OXYPHENYL]PYRROLIDINE-2-CARBOXAMIDE, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ... | | Authors: | Boyd, S, Brookfield, J.L, Critchlow, S.E, Cumming, I.A, Curtis, N.J, Debreczeni, J.E, Degorce, S.L, Donald, C, Evans, N.J, Groombridge, S, Hopcroft, P, Jones, N.P, Kettle, J.G, Lamont, S, Lewis, H.J, MacFaull, P, McLoughlin, S.B, Rigoreau, L.J.M, Smith, J.M, St-Gallay, S, Stock, J.K, Wheatley, E.R, Winter, J, Wingfield, J. | | Deposit date: | 2015-02-27 | | Release date: | 2015-04-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase Pfkfb3.
J.Med.Chem., 58, 2015
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5WJQ
 | | mouseZFP568-ZnF2-11 in complex with DNA | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DNA (28-MER), ZINC ION, ... | | Authors: | Patel, A, Cheng, X. | | Deposit date: | 2017-07-24 | | Release date: | 2018-03-07 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.794 Å) | | Cite: | DNA Conformation Induces Adaptable Binding by Tandem Zinc Finger Proteins.
Cell, 173, 2018
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6FH5
 | | PI3Kg IN COMPLEX WITH Compound 7 | | Descriptor: | 3-methyl-1-(oxan-4-yl)-8-pyridin-3-yl-imidazo[4,5-c]quinolin-2-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Petersen, J, Barlaam, B. | | Deposit date: | 2018-01-12 | | Release date: | 2019-01-30 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Discovery and Optimisation of a Novel Series of 3-Cinnoline Carboxamides as Orally Bioavailable, Highly Potent and Selective Ataxia Telangiectasia Mutated (ATM) inhibitors
To Be Published
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5V3M
 | | mouseZFP568-ZnF1-11 in complex with DNA | | Descriptor: | DNA (28-MER), ZINC ION, Zinc finger protein 568 | | Authors: | Patel, A, Cheng, X. | | Deposit date: | 2017-03-07 | | Release date: | 2018-03-07 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.091 Å) | | Cite: | DNA Conformation Induces Adaptable Binding by Tandem Zinc Finger Proteins.
Cell, 173, 2018
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5V3J
 | | mouseZFP568-ZnF1-10 in complex with DNA | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DNA (26-MER), MAGNESIUM ION, ... | | Authors: | Patel, A, Cheng, X. | | Deposit date: | 2017-03-07 | | Release date: | 2018-03-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.064 Å) | | Cite: | DNA Conformation Induces Adaptable Binding by Tandem Zinc Finger Proteins.
Cell, 173, 2018
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7SCQ
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7SC6
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7SAM
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2YIG
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6ACF
 | | structure of leucine dehydrogenase from Geobacillus stearothermophilus by cryo-EM | | Descriptor: | Leucine dehydrogenase | | Authors: | Yamaguchi, H, Kamegawa, A, Nakata, K, Kashiwagi, T, Mizukoshi, T, Fujiyoshi, Y, Tani, K. | | Deposit date: | 2018-07-26 | | Release date: | 2018-12-26 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structural insights into thermostabilization of leucine dehydrogenase from its atomic structure by cryo-electron microscopy
J. Struct. Biol., 205, 2019
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4ACF
 | | CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS GLUTAMINE SYNTHETASE IN COMPLEX WITH IMIDAZOPYRIDINE INHIBITOR ((4-(6-BROMO-3-(BUTYLAMINO)IMIDAZO(1,2-A)PYRIDIN-2-YL)PHENOXY) ACETIC ACID) AND L-METHIONINE-S-SULFOXIMINE PHOSPHATE. | | Descriptor: | CHLORIDE ION, GLUTAMINE SYNTHETASE 1, L-METHIONINE-S-SULFOXIMINE PHOSPHATE, ... | | Authors: | Nilsson, M.T, Mowbray, S.L. | | Deposit date: | 2011-12-15 | | Release date: | 2012-10-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Synthesis, Biological Evaluation and X-Ray Crystallographic Studies of Imidazo(1,2-A)Pyridine-Based Mycobacterium Tuberculosis Glutamine Synthetase Inhibitors
Medchemcomm, 3, 2012
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5ACF
 | | X-ray Structure of LPMO | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, COPPER (II) ION, ... | | Authors: | Frandsen, K.E.H, Poulsen, J.N, Tovborg, M, Johansen, K.S, Lo Leggio, L. | | Deposit date: | 2015-08-17 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The molecular basis of polysaccharide cleavage by lytic polysaccharide monooxygenases.
Nat. Chem. Biol., 12, 2016
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