2V00
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![BU of 2v00 by Molmil](/molmil-images/mine/2v00) | X-ray crystal structure of endothiapepsin complexed with compound 1 | Descriptor: | 2-AMINO-6-(2-PHENYLETHYL)PYRIMIDIN-4(3H)-ONE, ACETATE ION, ENDOTHIAPEPSIN, ... | Authors: | Geschwindner, S, Olsson, L.L, Deinum, J, Albert, J.S, Edwards, P.D, De Beer, T, Folmer, R.H.A. | Deposit date: | 2007-05-03 | Release date: | 2007-12-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Discovery of a Novel Warhead Against Beta-Secretase Through Fragment-Based Lead Generation. J.Med.Chem., 50, 2007
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4AJM
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![BU of 4ajm by Molmil](/molmil-images/mine/4ajm) | Development of a plate-based optical biosensor methodology to identify PDE10 fragment inhibitors | Descriptor: | 3-AMINO-6-FLUORO-2-[4-(2-METHYLPYRIDIN-4-YL)PHENYL]-N-(METHYLSULFONYL)QUINOLINE-4-CARBOXAMIDE, CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, ... | Authors: | Geschwindner, S, Johansson, P, Spadola, L, Akerud, T, Back, E, Hillertz, P, Horsefeld, R, Scott, C, Spear, N, Tian, G, Tigerstrom, A, Aharony, D, Albert, J.S. | Deposit date: | 2012-02-16 | Release date: | 2013-03-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Development of a Plate-Based Optical Biosensor Methodology to Identify Pde10 Fragment Inhibitors To be Published
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1M61
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![BU of 1m61 by Molmil](/molmil-images/mine/1m61) | |
5NJ6
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![BU of 5nj6 by Molmil](/molmil-images/mine/5nj6) | Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in ternary complex with Fab3949 and AZ7188 at 4.0 angstrom resolution | Descriptor: | Fab3949 H, Fab3949 L, Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2 | Authors: | Cheng, R.K.Y, Fiez-Vandal, C, Schlenker, O, Edman, K, Aggeler, B, Brown, D.G, Brown, G, Cooke, R.M, Dumelin, C.E, Dore, A.S, Geschwindner, S, Grebner, C, Hermansson, N.-O, Jazayeri, A, Johansson, P, Leong, L, Prihandoko, R, Rappas, M, Soutter, H, Snijder, A, Sundstrom, L, Tehan, B, Thornton, P, Troast, D, Wiggin, G, Zhukov, A, Marshall, F.H, Dekker, N. | Deposit date: | 2017-03-28 | Release date: | 2017-05-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (4 Å) | Cite: | Structural insight into allosteric modulation of protease-activated receptor 2. Nature, 545, 2017
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5NDD
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![BU of 5ndd by Molmil](/molmil-images/mine/5ndd) | Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in complex with AZ8838 at 2.8 angstrom resolution | Descriptor: | (~{S})-(4-fluoranyl-2-propyl-phenyl)-(1~{H}-imidazol-2-yl)methanol, Lysozyme,Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2, PHOSPHATE ION, ... | Authors: | Cheng, R.K.Y, Fiez-Vandal, C, Schlenker, O, Edman, K, Aggeler, B, Brown, D.G, Brown, G, Cooke, R.M, Dumelin, C.E, Dore, A.S, Geschwindner, S, Grebner, C, Hermansson, N.-O, Jazayeri, A, Johansson, P, Leong, L, Prihandoko, R, Rappas, M, Soutter, H, Snijder, A, Sundstrom, L, Tehan, B, Thornton, P, Troast, D, Wiggin, G, Zhukov, A, Marshall, F.H, Dekker, N. | Deposit date: | 2017-03-08 | Release date: | 2017-05-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.801 Å) | Cite: | Structural insight into allosteric modulation of protease-activated receptor 2. Nature, 545, 2017
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5NDZ
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![BU of 5ndz by Molmil](/molmil-images/mine/5ndz) | Crystal structure of a thermostabilised human protease-activated receptor-2 (PAR2) in complex with AZ3451 at 3.6 angstrom resolution | Descriptor: | 2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide, Lysozyme,Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2, SODIUM ION | Authors: | Cheng, R.K.Y, Fiez-Vandal, C, Schlenker, O, Edman, K, Aggeler, B, Brown, D.G, Brown, G, Cooke, R.M, Dumelin, C.E, Dore, A.S, Geschwindner, S, Grebner, C, Hermansson, N.-O, Jazayeri, A, Johansson, P, Leong, L, Prihandoko, R, Rappas, M, Soutter, H, Snijder, A, Sundstrom, L, Tehan, B, Thornton, P, Troast, D, Wiggin, G, Zhukov, A, Marshall, F.H, Dekker, N. | Deposit date: | 2017-03-09 | Release date: | 2017-05-03 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Structural insight into allosteric modulation of protease-activated receptor 2. Nature, 545, 2017
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2VA7
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![BU of 2va7 by Molmil](/molmil-images/mine/2va7) | X-ray crystal structure of beta secretase complexed with compound 27 | Descriptor: | (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, BETA-SECRETASE 1 ., IODIDE ION | Authors: | Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L.L, Patel, S, Spear, N, Tian, G. | Deposit date: | 2007-08-30 | Release date: | 2007-11-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency. J.Med.Chem., 50, 2007
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2VA6
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![BU of 2va6 by Molmil](/molmil-images/mine/2va6) | X-ray crystal structure of beta secretase complexed with compound 24 | Descriptor: | (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, BETA SECRETASE 1, IODIDE ION | Authors: | Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L.L, Patel, S, Spear, N, Tian, G. | Deposit date: | 2007-08-30 | Release date: | 2007-11-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency. J.Med.Chem., 50, 2007
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2VA5
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![BU of 2va5 by Molmil](/molmil-images/mine/2va5) | X-ray crystal structure of beta secretase complexed with compound 8c | Descriptor: | 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one, BETA-SECRETASE 1 ., IODIDE ION | Authors: | Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L, Patel, S, Spear, N, Tian, G. | Deposit date: | 2007-08-30 | Release date: | 2007-11-13 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency. J.Med.Chem., 50, 2007
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4AQH
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![BU of 4aqh by Molmil](/molmil-images/mine/4aqh) | Plasminogen activator inhibitor type-1 in complex with the inhibitor AZ3976 | Descriptor: | PLASMINOGEN ACTIVATOR INHIBITOR 1, TERT-BUTYL 3-[(4-OXO-3H-PYRIDO[2,3-D]PYRIMIDIN-2-YL)AMINO]AZETIDINE-1-CARBOXYLATE | Authors: | Fjellstrom, O, Deinum, J, Sjogren, T, Johansson, C, Geschwindner, S, Nerme, V, Legnehed, A, McPheat, J, Olsson, K, Bodin, C, Gustafsson, D. | Deposit date: | 2012-04-17 | Release date: | 2012-11-28 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Characterization of a Small Molecule Inhibitor of Plasminogen Activator Inhibitor Type 1 that Accelerates the Transition Into the Latent Conformation J.Biol.Chem., 288, 2013
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4AL0
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![BU of 4al0 by Molmil](/molmil-images/mine/4al0) | Crystal structure of Human PS-1 | Descriptor: | GLUTATHIONE, PALMITIC ACID, PROSTAGLANDIN E SYNTHASE, ... | Authors: | Sjogren, T, Nord, J, Ek, M, Johansson, P, Liu, G, Geschwindner, S. | Deposit date: | 2012-02-29 | Release date: | 2013-02-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Crystal Structure of Microsomal Prostaglandin E2 Synthase Provides Insight Into Diversity in the Mapeg Superfamily. Proc.Natl.Acad.Sci.USA, 110, 2013
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4AJG
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![BU of 4ajg by Molmil](/molmil-images/mine/4ajg) | Identification and structural characterization of PDE10 fragment inhibitors | Descriptor: | CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, MAGNESIUM ION, ... | Authors: | Johansson, P, Albert, J.S, Spadola, L, Akerud, T, Back, E, Hillertz, P, Horsefeld, R, Scott, C, Spear, N, Tian, G, Tigerstrom, A, Aharony, D, Geschwindner, S. | Deposit date: | 2012-02-16 | Release date: | 2013-03-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification and Structural Characterization of Pde10 Fragment Inhibitors To be Published
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4AL1
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![BU of 4al1 by Molmil](/molmil-images/mine/4al1) | Crystal structure of Human PS-1 GSH-analog complex | Descriptor: | L-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cysteinylglycine, PALMITIC ACID, PROSTAGLANDIN E SYNTHASE, ... | Authors: | Sjogren, T, Nord, J, Ek, M, Johansson, P, Liu, G, Geschwindner, S. | Deposit date: | 2012-02-29 | Release date: | 2013-02-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal Structure of Microsomal Prostaglandin E2 Synthase Provides Insight Into Diversity in the Mapeg Superfamily. Proc.Natl.Acad.Sci.USA, 110, 2013
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4AJF
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![BU of 4ajf by Molmil](/molmil-images/mine/4ajf) | Identification and structural characterization of PDE10 fragment inhibitors | Descriptor: | CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, MAGNESIUM ION, ... | Authors: | Johansson, P, Albert, J.S, Spadola, L, Akerud, T, Back, E, Hillertz, P, Horsefeld, R, Scott, C, Spear, N, Tian, G, Tigerstrom, A, Aharony, D, Geschwindner, S. | Deposit date: | 2012-02-16 | Release date: | 2013-03-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Identification and Structural Characterization of Pde10 Fragment Inhibitors To be Published
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4AJD
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![BU of 4ajd by Molmil](/molmil-images/mine/4ajd) | Identification and structural characterization of PDE10 fragment inhibitors | Descriptor: | 2-ETHYL-4-METHYL-PHTHALAZIN-1-ONE, CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, ... | Authors: | Johansson, P, Albert, J.S, Spadola, L, Akerud, T, Back, E, Hillertz, P, Horsefeld, R, Scott, C, Spear, N, Tian, G, Tigerstrom, A, Aharony, D, Geschwindner, S. | Deposit date: | 2012-02-16 | Release date: | 2013-03-06 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification and Structural Characterization of Pde10 Fragment Inhibitors To be Published
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4AU8
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![BU of 4au8 by Molmil](/molmil-images/mine/4au8) | Crystal structure of compound 4a in complex with cdk5, showing an unusual binding mode to the hinge region via a water molecule | Descriptor: | 4-(1,3-benzothiazol-2-yl)thiophene-2-sulfonamide, CYCLIN-DEPENDENT KINASE 5, IMIDAZOLE, ... | Authors: | Malmstrom, J, Viklund, J, Slivo, C, Costa, A, Maudet, M, Sandelin, C, Hiller, G, Olsson, L.L, Aagaard, A, Geschwindner, S, Xue, Y, Vasange, M. | Deposit date: | 2012-05-14 | Release date: | 2013-03-27 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Synthesis and Structure-Activity Relationship of 4-(1,3-Benzothiazol-2-Yl)-Thiophene-2-Sulfonamides as Cyclin-Dependent Kinase 5 (Cdk5)/P25 Inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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5MWP
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![BU of 5mwp by Molmil](/molmil-images/mine/5mwp) | The structure of MR in complex with AZD9977. | Descriptor: | 2-[(3~{S})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide, Mineralocorticoid receptor, NCOA1 peptide | Authors: | Edman, K, Aagaard, A, Backstrom, S. | Deposit date: | 2017-01-19 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Preclinical pharmacology of AZD9977: A novel mineralocorticoid receptor modulator separating organ protection from effects on electrolyte excretion. PLoS ONE, 13, 2018
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5MWY
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![BU of 5mwy by Molmil](/molmil-images/mine/5mwy) | The structure of MR in complex with eplerenone. | Descriptor: | Mineralocorticoid receptor, NCOA1, eplerenone | Authors: | Edman, K, Aagaard, A, Backstrom, S. | Deposit date: | 2017-01-20 | Release date: | 2018-03-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Preclinical pharmacology of AZD9977: A novel mineralocorticoid receptor modulator separating organ protection from effects on electrolyte excretion. PLoS ONE, 13, 2018
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6Z6A
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![BU of 6z6a by Molmil](/molmil-images/mine/6z6a) | Keap1 macrocycle complex | Descriptor: | (5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | Authors: | Johansson, P. | Deposit date: | 2020-05-28 | Release date: | 2020-12-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Mining Natural Products for Macrocycles to Drug Difficult Targets. J.Med.Chem., 64, 2021
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4UDD
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![BU of 4udd by Molmil](/molmil-images/mine/4udd) | GR in complex with desisobutyrylciclesonide | Descriptor: | 1,2-ETHANEDIOL, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, DESISOBUYTYRYL CICLESONIDE, ... | Authors: | Edman, K, Hogner, A, Hussein, A, Bjursell, M, Aagaard, A, Backstrom, S, Bodin, C, Wissler, L, Jellesmark-Jensen, T, Cavallin, A, Karlsson, U, Nilsson, E, Lecina, D, Takahashi, R, Grebner, C, Lepisto, M, Guallar, V. | Deposit date: | 2014-12-09 | Release date: | 2015-11-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints. Structure, 23, 2015
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4UDC
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![BU of 4udc by Molmil](/molmil-images/mine/4udc) | GR in complex with dexamethasone | Descriptor: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, DEXAMETHASONE, GLUCOCORTICOID RECEPTOR, ... | Authors: | Edman, K, Hogner, A, Hussein, A, Bjursell, M, Aagaard, A, Backstrom, S, Bodin, C, Wissler, L, Jellesmark-Jensen, T, Cavallin, A, Karlsson, U, Nilsson, E, Lecina, D, Takahashi, R, Grebner, C, Lepisto, M, Guallar, V. | Deposit date: | 2014-12-09 | Release date: | 2015-11-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints. Structure, 23, 2015
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4UDB
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![BU of 4udb by Molmil](/molmil-images/mine/4udb) | MR in complex with desisobutyrylciclesonide | Descriptor: | DESISOBUYTYRYL CICLESONIDE, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Edman, K, Hogner, A, Hussein, A, Aagaard, A, Backstrom, S, Bodin, C, Wissler, L, JellesmarkJensen, T, Cavallin, A, Nilsson, E, Lepisto, M, Guallar, V. | Deposit date: | 2014-12-09 | Release date: | 2015-11-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints. Structure, 23, 2015
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4UDA
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![BU of 4uda by Molmil](/molmil-images/mine/4uda) | MR in complex with dexamethasone | Descriptor: | DEXAMETHASONE, GLYCEROL, MINERALOCORTICOID RECEPTOR, ... | Authors: | Edman, K, Hogner, A, Hussein, A, Bjursell, M, Aagaard, A, Backstrom, S, Bodin, C, Wissler, L, Jellesmark-Jensen, T, Cavallin, A, Karlsson, U, Nilsson, E, Lecina, D, Takahashi, R, Grebner, C, Lepisto, M, Guallar, V. | Deposit date: | 2014-12-09 | Release date: | 2015-11-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Ligand Binding Mechanism in Steroid Receptors: From Conserved Plasticity to Differential Evolutionary Constraints. Structure, 23, 2015
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8A3B
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![BU of 8a3b by Molmil](/molmil-images/mine/8a3b) | |
6SBA
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![BU of 6sba by Molmil](/molmil-images/mine/6sba) | Crystal Structure of mTEAD with a VGL4 Tertiary Structure Mimetic | Descriptor: | ACETYL GROUP, GLYCEROL, Transcriptional enhancer factor TEF-3, ... | Authors: | Adihou, H, Grossmann, T.N, Waldmann, H, Gasper, R. | Deposit date: | 2019-07-19 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | A protein tertiary structure mimetic modulator of the Hippo signalling pathway. Nat Commun, 11, 2020
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