8PTQ
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![BU of 8ptq by Molmil](/molmil-images/mine/8ptq) | COMPLEX CRYSTAL STRUCTURE OF MUTANT HUMAN MONOGLYCERIDE LIPASE WITH COMPOUND 5l | Descriptor: | 1,2-ETHANEDIOL, Monoglyceride lipase, methyl 4-[(2~{S},3~{R})-3-(4-fluorophenyl)-1-(1-methanoylpiperidin-4-yl)-4-oxidanylidene-azetidin-2-yl]benzoate | Authors: | Butini, S, Grether, U, Benz, J, Leibrock, L, Maramai, S, Papa, A, Carullo, G, Federico, S, Grillo, A, Di Guglielmo, B, Lamponi, S, Gemma, S, Campiani, G. | Deposit date: | 2023-07-14 | Release date: | 2024-01-31 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Development of Potent and Selective Monoacylglycerol Lipase Inhibitors. SARs, Structural Analysis, and Biological Characterization. J.Med.Chem., 67, 2024
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8PTC
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![BU of 8ptc by Molmil](/molmil-images/mine/8ptc) | COMPLEX CRYSTAL STRUCTURE OF MUTANT HUMAN MONOGLYCERIDE LIPASE WITH COMPOUND 5d | Descriptor: | 1,2-ETHANEDIOL, 4-[(3~{R},4~{S})-2-oxidanylidene-3,4-diphenyl-azetidin-1-yl]piperidine-1-carbaldehyde, Monoglyceride lipase | Authors: | Butini, S, Benz, J, Grether, U, Leibrock, L, Papa, A, Maramai, S, Carullo, G, Federico, S, Grillo, A, Di Guglielmo, B, Lamponi, S, Gemma, S, Campiani, G. | Deposit date: | 2023-07-14 | Release date: | 2024-01-31 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Development of Potent and Selective Monoacylglycerol Lipase Inhibitors. SARs, Structural Analysis, and Biological Characterization. J.Med.Chem., 67, 2024
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8PTR
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![BU of 8ptr by Molmil](/molmil-images/mine/8ptr) | COMPLEX CRYSTAL STRUCTURE OF MUTANT HUMAN MONOGLYCERIDE LIPASE WITH COMPOUND 5r | Descriptor: | (3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[1-(benzotriazol-1-ylcarbonyl)piperidin-4-yl]-3-(3-fluorophenyl)azetidin-2-one, 1,2-ETHANEDIOL, Monoglyceride lipase | Authors: | Butini, S, Benz, J, Grether, U, Leibrock, L, Papa, A, Maramai, S, Carullo, G, Federico, S, Grillo, A, Di Guglielmo, B, Lamponi, S, Gemma, S, Campiani, G. | Deposit date: | 2023-07-14 | Release date: | 2024-01-31 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Development of Potent and Selective Monoacylglycerol Lipase Inhibitors. SARs, Structural Analysis, and Biological Characterization. J.Med.Chem., 67, 2024
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1XHY
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![BU of 1xhy by Molmil](/molmil-images/mine/1xhy) | X-ray structure of the Y702F mutant of the GluR2 ligand-binding core (S1S2J) in complex with kainate at 1.85 A resolution | Descriptor: | 3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE, Glutamate receptor, SULFATE ION | Authors: | Frandsen, A, Pickering, D.S, Vestergaard, B, Kasper, C, Nielsen, B.B, Greenwood, J.R, Campiani, G, Gajhede, M, Schousboe, A, Kastrup, J.S. | Deposit date: | 2004-09-21 | Release date: | 2005-03-22 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Tyr702 Is an Important Determinant of Agonist Binding and Domain Closure of the Ligand-Binding Core of GluR2. Mol.Pharmacol., 67, 2005
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6GJ4
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![BU of 6gj4 by Molmil](/molmil-images/mine/6gj4) | Tubulin-6j complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-(quinolin-5-yl)naphtho[2,3-b]pyrrolo[1,2-d][1,4]oxazepin-4-yl acetate, CALCIUM ION, ... | Authors: | Brindisi, M, Ulivieri, C, Alfano, G, Gemma, S, Balaguer, F.d.A, Khan, T, Grillo, A, Chemi, G, Menchon, G, Prota, A.E, Olieric, N, Agell, D.L, Barasoain, I, Diaz, J.F, Nebbioso, A, Conte, M.R, Lopresti, L, Magnano, S, Amet, R, Kinsella, P, Zisterer, D.M, Ibrahim, O, O'Sullivan, J, Morbidelli, L, Spaccapelo, R, Baldari, C, Butini, S, Novellino, E, Campiani, G, Altucci, L, Steinmetz, M.O, Brogi, S. | Deposit date: | 2018-05-16 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-activity relationships, biological evaluation and structural studies of novel pyrrolonaphthoxazepines as antitumor agents. Eur J Med Chem, 162, 2018
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7P2V
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![BU of 7p2v by Molmil](/molmil-images/mine/7p2v) | Crystal structure of Schistosoma mansoni HDAC8 in complex with a 4-chlorophenyl-spiroindoline capped hydroxamate-based inhibitor, bound to a novel site | Descriptor: | 5-[[(2S)-2-(4-chlorophenyl)-1'-methyl-spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide, DI(HYDROXYETHYL)ETHER, Histone deacetylase 8, ... | Authors: | Saccoccia, F, Gemma, S, Campiani, G, Ruberti, G. | Deposit date: | 2021-07-06 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Crystal structures of Schistosoma mansoni histone deacetylase 8 reveal a novel binding site for allosteric inhibitors. J.Biol.Chem., 298, 2022
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7P2T
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![BU of 7p2t by Molmil](/molmil-images/mine/7p2t) | Tetartohedrally twinned crystal structure of Schistosoma mansoni HDAC8 in complex with a tricyclic thieno[3,2-b]indole capped hydroxamate-based inhibitor, bromine derivative | Descriptor: | 5-[[(2R)-7-bromanyl-2-phenyl-2,3-dihydrothieno[3,2-b]indol-4-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide, CHLORIDE ION, Histone deacetylase 8, ... | Authors: | Saccoccia, F, Gemma, S, Campiani, G, Ruberti, G. | Deposit date: | 2021-07-06 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structures of Schistosoma mansoni histone deacetylase 8 reveal a novel binding site for allosteric inhibitors. J.Biol.Chem., 298, 2022
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7P2U
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![BU of 7p2u by Molmil](/molmil-images/mine/7p2u) | Crystal structure of Schistosoma mansoni HDAC8 in complex with a 3-chlorophenyl-spiroindoline capped hydroxamate-based inhibitor, bound to a novel site | Descriptor: | 5-[[(2R)-2-(3-chlorophenyl)-1'-methyl-spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide, CHLORIDE ION, Histone deacetylase 8, ... | Authors: | Saccoccia, F, Gemma, S, Campiani, G, Ruberti, G. | Deposit date: | 2021-07-06 | Release date: | 2022-07-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structures of Schistosoma mansoni histone deacetylase 8 reveal a novel binding site for allosteric inhibitors. J.Biol.Chem., 298, 2022
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7P2S
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![BU of 7p2s by Molmil](/molmil-images/mine/7p2s) | Crystal structure of Schistosoma mansoni HDAC8 in complex with a tricyclic thieno[3,2-b]indole capped hydroxamate-based inhibitor, chlorine derivative | Descriptor: | 5-[[(2R)-7-fluoranyl-2-phenyl-2,3-dihydrothieno[3,2-b]indol-4-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide, Histone deacetylase 8, POTASSIUM ION, ... | Authors: | Saccoccia, F, Gemma, S, Campiani, G, Ruberti, G. | Deposit date: | 2021-07-06 | Release date: | 2022-07-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structures of Schistosoma mansoni histone deacetylase 8 reveal a novel binding site for allosteric inhibitors. J.Biol.Chem., 298, 2022
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2CEK
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![BU of 2cek by Molmil](/molmil-images/mine/2cek) | Conformational Flexibility in the Peripheral Site of Torpedo californica Acetylcholinesterase Revealed by the Complex Structure with a Bifunctional Inhibitor | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Sanson, B, Colletier, J.P, Nachon, F, Gabellieri, E, Fattorusso, C, Campiani, G, Weik, M. | Deposit date: | 2006-02-08 | Release date: | 2006-04-10 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Conformational flexibility in the peripheral site of Torpedo californica acetylcholinesterase revealed by the complex structure with a bifunctional inhibitor. J. Am. Chem. Soc., 128, 2006
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1SYI
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![BU of 1syi by Molmil](/molmil-images/mine/1syi) | X-RAY STRUCTURE OF THE Y702F MUTANT OF THE GLUR2 LIGAND-BINDING CORE (S1S2J) IN COMPLEX WITH (S)-CPW399 AT 2.1 A RESOLUTION. | Descriptor: | (S)-2-AMINO-3-(1,3,5,7-PENTAHYDRO-2,4-DIOXO-CYCLOPENTA[E]PYRIMIDIN-1-YL) PROIONIC ACID, Glutamate receptor 2 | Authors: | Frandsen, A, Pickering, D.S, Vestergaard, B, Kasper, C, Nielsen, B.B, Greenwood, J.R, Campiani, G, Gajhede, M, Schousboe, A, Kastrup, J.S. | Deposit date: | 2004-04-01 | Release date: | 2005-03-22 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Tyr702 Is an Important Determinant of Agonist Binding and Domain Closure of the Ligand-Binding Core of GluR2. Mol.Pharmacol., 67, 2005
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1SYH
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![BU of 1syh by Molmil](/molmil-images/mine/1syh) | X-RAY STRUCTURE OF THE GLUR2 LIGAND-BINDING CORE (S1S2J) IN COMPLEX WITH (S)-CPW399 AT 1.85 A RESOLUTION. | Descriptor: | (S)-2-AMINO-3-(1,3,5,7-PENTAHYDRO-2,4-DIOXO-CYCLOPENTA[E]PYRIMIDIN-1-YL) PROIONIC ACID, Glutamate receptor 2 | Authors: | Frandsen, A, Pickering, D.S, Vestergaard, B, Kasper, C, Nielsen, B.B, Greenwood, J.R, Campiani, G, Gajhede, M, Schousboe, A, Kastrup, J.S. | Deposit date: | 2004-04-01 | Release date: | 2005-03-22 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Tyr702 Is an Important Determinant of Agonist Binding and Domain Closure of the Ligand-Binding Core of GluR2. Mol.Pharmacol., 67, 2005
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6V79
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![BU of 6v79 by Molmil](/molmil-images/mine/6v79) | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 (CD2) complexed with NF2376 | Descriptor: | 1,2-ETHANEDIOL, 4-{[(2S)-3,3-dimethyl-2-(pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]methyl}-N-hydroxybenzamide, Hdac6 protein, ... | Authors: | Osko, J.D, Christianson, D.W. | Deposit date: | 2019-12-08 | Release date: | 2020-12-02 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.03951526 Å) | Cite: | Harnessing the Role of HDAC6 in Idiopathic Pulmonary Fibrosis: Design, Synthesis, Structural Analysis, and Biological Evaluation of Potent Inhibitors. J.Med.Chem., 64, 2021
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7POZ
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![BU of 7poz by Molmil](/molmil-images/mine/7poz) | |
4K1F
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![BU of 4k1f by Molmil](/molmil-images/mine/4k1f) | Crystal structure of reduced tryparedoxin peroxidase from leishmania major at 2.34 A resolution | Descriptor: | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Ilari, A, Fiorillo, A, Di Chiaro, F. | Deposit date: | 2013-04-05 | Release date: | 2014-04-09 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Structure-based discovery of the first non-covalent inhibitors of Leishmania major tryparedoxin peroxidase by high throughput docking Sci Rep, 5, 2015
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5M5J
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![BU of 5m5j by Molmil](/molmil-images/mine/5m5j) | Thioredoxin reductase from Giardia duodenalis | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, SODIUM ION, Thioredoxin reductase | Authors: | Fiorillo, A, Ilari, A, Lalle, M. | Deposit date: | 2016-10-21 | Release date: | 2017-05-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structural characterization of Giardia duodenalis thioredoxin reductase (gTrxR) and computational analysis of its interaction with NBDHEX. Eur J Med Chem, 135, 2017
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6V7A
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![BU of 6v7a by Molmil](/molmil-images/mine/6v7a) | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 (CD2) complexed with NF2657 | Descriptor: | Hdac6 protein, N-hydroxy-4-[(1-methyl-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)methyl]benzamide, POTASSIUM ION, ... | Authors: | Osko, J.D, Christianson, D.W. | Deposit date: | 2019-12-08 | Release date: | 2020-12-02 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.0874176 Å) | Cite: | Spiroindoline-Capped Selective HDAC6 Inhibitors: Design, Synthesis, Structural Analysis, and Biological Evaluation. Acs Med.Chem.Lett., 11, 2020
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3S2V
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![BU of 3s2v by Molmil](/molmil-images/mine/3s2v) | Crystal Structure of the Ligand Binding Domain of GluK1 in Complex with an Antagonist (S)-1-(2'-Amino-2'-carboxyethyl)-3-[(2-carboxythien-3-yl)methyl]thieno[3,4-d]pyrimidin-2,4-dione at 2.5 A Resolution | Descriptor: | (S)-1-(2'-AMINO-2'-CARBOXYETHYL)-3-[(2-CARBOXYTHIEN-3-YL)METHYL]THIENO[3,4-D]PYRIMIDIN-2,4-DIONE, CHLORIDE ION, GLYCEROL, ... | Authors: | Venskutonyte, R, Frydenvang, K, Kastrup, J.S. | Deposit date: | 2011-05-17 | Release date: | 2011-06-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Selective kainate receptor (GluK1) ligands structurally based upon 1H-cyclopentapyrimidin-2,4(1H,3H)-dione: synthesis, molecular modeling, and pharmacological and biostructural characterization. J.Med.Chem., 54, 2011
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6F29
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![BU of 6f29 by Molmil](/molmil-images/mine/6f29) | Crystal structure of the kainate receptor GluK3 ligand binding domain in complex with (S)-1-[2-Amino-2-carboxyethyl]-5,7-dihydrothieno[3,4-d]pyrimidin-2,4(1H,3H)-dione at resolution 2.6A | Descriptor: | (2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid, CHLORIDE ION, Glutamate receptor ionotropic, ... | Authors: | Venskutonyte, R, Frydenvang, K, Kastrup, J.S. | Deposit date: | 2017-11-23 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | ( S)-2-Amino-3-(5-methyl-3-hydroxyisoxazol-4-yl)propanoic Acid (AMPA) and Kainate Receptor Ligands: Further Exploration of Bioisosteric Replacements and Structural and Biological Investigation. J. Med. Chem., 61, 2018
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6F28
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![BU of 6f28 by Molmil](/molmil-images/mine/6f28) | Crystal structure of the kainate receptor GluK3 ligand binding domain in complex with (S)-1-[2'-Amino-2'-carboxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2,4(1H,3H)-dione at resolution 2.4A | Descriptor: | (2~{S})-2-azanyl-3-[6-methyl-2,4-bis(oxidanylidene)-5,7-dihydropyrrolo[3,4-d]pyrimidin-1-yl]propanoic acid, CHLORIDE ION, Glutamate receptor ionotropic, ... | Authors: | Venskutonyte, R, Frydenvang, K, Kastrup, J.S. | Deposit date: | 2017-11-23 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | ( S)-2-Amino-3-(5-methyl-3-hydroxyisoxazol-4-yl)propanoic Acid (AMPA) and Kainate Receptor Ligands: Further Exploration of Bioisosteric Replacements and Structural and Biological Investigation. J. Med. Chem., 61, 2018
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7NVP
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![BU of 7nvp by Molmil](/molmil-images/mine/7nvp) | Trypanothione reductase from Trypanosoma brucei in complex with N-{4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl}-5-nitrothiophene-2-carboxamide | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, N(1),N(8)-bis(glutathionyl)spermidine reductase, ... | Authors: | Battista, T, Fiorillo, A, Colotti, G, Ilari, A. | Deposit date: | 2021-03-15 | Release date: | 2022-03-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.153 Å) | Cite: | Optimization of Potent and Specific Trypanothione Reductase Inhibitors: A Structure-Based Drug Discovery Approach. Acs Infect Dis., 8, 2022
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6YK4
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![BU of 6yk4 by Molmil](/molmil-images/mine/6yk4) | Structure of the AMPA receptor GluA2o ligand-binding domain (S1S2J) in complex with the compound ( S) - 1- [2'-Amino-2'-carboxyethyl]-6-methyl-5 ,7- dihydropyrrolo[3,4-d]pyrimidin-2,4(1H,3H)-dione at resolution 1.00A | Descriptor: | (2~{S})-2-azanyl-3-[6-methyl-2,4-bis(oxidanylidene)-5,7-dihydropyrrolo[3,4-d]pyrimidin-1-yl]propanoic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Frydenvang, K, Kastrup, J.S. | Deposit date: | 2020-04-05 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.999 Å) | Cite: | Ionotropic Glutamate Receptor GluA2 in Complex with Bicyclic Pyrimidinedione-Based Compounds: When Small Compound Modifications Have Distinct Effects on Binding Interactions. Acs Chem Neurosci, 11, 2020
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6YK3
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![BU of 6yk3 by Molmil](/molmil-images/mine/6yk3) | Structure of the AMPA receptor GluA2o ligand-binding domain (S1S2J) in complex with the compound ( S) - 1- [2'-Amino-2'-carboxyethyl]-5 ,7- dihydropyrrolo[3,4-d]pyrimidin-2,4(1H,3H)-dione at resolution 1.20A | Descriptor: | (S)-1-[2'-Amino-2'-carboxyethyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2,4(1H,3H)-dione, AMMONIUM ION, CHLORIDE ION, ... | Authors: | Frydenvang, K, Kastrup, J.S. | Deposit date: | 2020-04-05 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Ionotropic Glutamate Receptor GluA2 in Complex with Bicyclic Pyrimidinedione-Based Compounds: When Small Compound Modifications Have Distinct Effects on Binding Interactions. Acs Chem Neurosci, 11, 2020
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6YK2
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![BU of 6yk2 by Molmil](/molmil-images/mine/6yk2) | Structure of the AMPA receptor GluA2o ligand-binding domain (S1S2J) in complex with the compound (S)-1-[2'-Amino-2'-carboxyethyl]-5,7-dihydrothieno[3,4-d]pyrimidin- 2,4(1H,3H)-dione at resolution 1.60A | Descriptor: | (2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid, CHLORIDE ION, GLYCEROL, ... | Authors: | Frydenvang, K, Kastrup, J.S. | Deposit date: | 2020-04-05 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.612 Å) | Cite: | Ionotropic Glutamate Receptor GluA2 in Complex with Bicyclic Pyrimidinedione-Based Compounds: When Small Compound Modifications Have Distinct Effects on Binding Interactions. Acs Chem Neurosci, 11, 2020
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6YK5
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![BU of 6yk5 by Molmil](/molmil-images/mine/6yk5) | Structure of the AMPA receptor GluA2o ligand-binding domain (S1S2J) in complex with the compound (S)-1-(2'-Amino-2'-carboxyethyl)-5,7-dihydrofuro[3,4-d]- pyrimidine-2,4(1H,3H)-dione at resolution 1.15A | Descriptor: | (S)-1-(2'-Amino-2'-carboxyethyl)-5,7-dihydrofuro[3,4-d]-pyrimidine-2,4(1H,3H)-dione, CHLORIDE ION, GLYCEROL, ... | Authors: | Frydenvang, K, Kastrup, J.S. | Deposit date: | 2020-04-05 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Ionotropic Glutamate Receptor GluA2 in Complex with Bicyclic Pyrimidinedione-Based Compounds: When Small Compound Modifications Have Distinct Effects on Binding Interactions. Acs Chem Neurosci, 11, 2020
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