8OQ6
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![BU of 8oq6 by Molmil](/molmil-images/mine/8oq6) | CryoEM structure of human rho1 GABAA receptor apo state | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, DECANE, ... | Authors: | Chen, F, Victor, T, John, C, Rebecca, J.H, Lindahl, E. | Deposit date: | 2023-04-11 | Release date: | 2023-08-30 | Last modified: | 2024-02-07 | Method: | ELECTRON MICROSCOPY (3.21 Å) | Cite: | Structure and dynamics of differential ligand binding in the human rho-type GABA A receptor. Neuron, 111, 2023
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8OQ7
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![BU of 8oq7 by Molmil](/molmil-images/mine/8oq7) | CryoEM structure of human rho1 GABAA receptor in complex with inhibitor TPMPA | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, DECANE, ... | Authors: | Chen, F, Victor, T, John, C, Rebecca, J.H, Lindahl, E. | Deposit date: | 2023-04-11 | Release date: | 2023-08-30 | Last modified: | 2024-02-07 | Method: | ELECTRON MICROSCOPY (2.2 Å) | Cite: | Structure and dynamics of differential ligand binding in the human rho-type GABA A receptor. Neuron, 111, 2023
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8OQ8
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![BU of 8oq8 by Molmil](/molmil-images/mine/8oq8) | CryoEM structure of human rho1 GABAA receptor in complex with pore blocker picrotoxin | Descriptor: | (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]c yclopropa[a]azulene-4,8(3H)-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, DECANE, ... | Authors: | Chen, F, Victor, T, John, C, Rebecca, J.H, Lindahl, E. | Deposit date: | 2023-04-11 | Release date: | 2023-08-30 | Last modified: | 2024-02-07 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structure and dynamics of differential ligand binding in the human rho-type GABA A receptor. Neuron, 111, 2023
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8OQA
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![BU of 8oqa by Molmil](/molmil-images/mine/8oqa) | CryoEM structure of human rho1 GABAA receptor in complex with GABA and picrotoxin | Descriptor: | (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-2a-hydroxy-8b-methyl-9-(prop-1-en-2-yl)hexahydro-3,6-methano-1,5,7-trioxacyclopenta[ij]c yclopropa[a]azulene-4,8(3H)-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Chen, F, Victor, T, John, C, Rebecca, J.H, Lindahl, E. | Deposit date: | 2023-04-11 | Release date: | 2023-08-30 | Last modified: | 2024-02-07 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structure and dynamics of differential ligand binding in the human rho-type GABA A receptor. Neuron, 111, 2023
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8OP9
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![BU of 8op9 by Molmil](/molmil-images/mine/8op9) | CryoEM structure of human rho1 GABAA receptor in complex with GABA | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GAMMA-AMINO-BUTANOIC ACID, ... | Authors: | Chen, F, Victor, T, John, C, Rebecca, J.H, Lindahl, E. | Deposit date: | 2023-04-06 | Release date: | 2023-08-30 | Last modified: | 2024-02-07 | Method: | ELECTRON MICROSCOPY (3.36 Å) | Cite: | Structure and dynamics of differential ligand binding in the human rho-type GABA A receptor. Neuron, 111, 2023
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5TTU
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![BU of 5ttu by Molmil](/molmil-images/mine/5ttu) | Jak3 with covalent inhibitor 7 | Descriptor: | 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-6H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one, SULFATE ION, Tyrosine-protein kinase JAK3 | Authors: | Vajdos, F.F. | Deposit date: | 2016-11-04 | Release date: | 2017-02-22 | Last modified: | 2017-03-22 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans. J. Med. Chem., 60, 2017
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5TTS
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![BU of 5tts by Molmil](/molmil-images/mine/5tts) | Jak3 with covalent inhibitor 4 | Descriptor: | 1-{(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one, Tyrosine-protein kinase JAK3 | Authors: | Vajdos, F.F. | Deposit date: | 2016-11-04 | Release date: | 2017-02-22 | Last modified: | 2017-03-22 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans. J. Med. Chem., 60, 2017
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5TTV
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![BU of 5ttv by Molmil](/molmil-images/mine/5ttv) | Jak3 with covalent inhibitor 6 | Descriptor: | N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide, Tyrosine-protein kinase JAK3 | Authors: | Vajdos, F.F. | Deposit date: | 2016-11-04 | Release date: | 2017-02-22 | Last modified: | 2017-03-22 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Design of a Janus Kinase 3 (JAK3) Specific Inhibitor 1-((2S,5R)-5-((7H-Pyrrolo[2,3-d]pyrimidin-4-yl)amino)-2-methylpiperidin-1-yl)prop-2-en-1-one (PF-06651600) Allowing for the Interrogation of JAK3 Signaling in Humans. J. Med. Chem., 60, 2017
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6N90
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![BU of 6n90 by Molmil](/molmil-images/mine/6n90) | YoeB/ParE toxin from Agrobacterium tumefaciens | Descriptor: | 6-tungstotellurate(VI), Uncharacterized protein | Authors: | Bourne, C.R, Reddem, E.R. | Deposit date: | 2018-11-30 | Release date: | 2019-11-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.755 Å) | Cite: | Identifying a Molecular Mechanism That Imparts Species-Specific Toxicity to YoeB Toxins. Front Microbiol, 11, 2020
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7X08
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![BU of 7x08 by Molmil](/molmil-images/mine/7x08) | S protein of SARS-CoV-2 in complex with 2G1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, LINOLEIC ACID, ... | Authors: | Guo, Y.Y, Zhang, Y.Y, Zhou, Q. | Deposit date: | 2022-02-21 | Release date: | 2022-03-09 | Last modified: | 2023-11-15 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Broad ultra-potent neutralization of SARS-CoV-2 variants by monoclonal antibodies specific to the tip of RBD. Cell Discov, 8, 2022
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6DMJ
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![BU of 6dmj by Molmil](/molmil-images/mine/6dmj) | A multiconformer ligand model of inhibitor 53W bound to CREB binding protein bromodomain | Descriptor: | 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole, Bromodomain-containing protein 4 | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
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6BBU
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![BU of 6bbu by Molmil](/molmil-images/mine/6bbu) | Crystal Structure of JAK1 in complex with compound 25 | Descriptor: | N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide, Tyrosine-protein kinase JAK1 | Authors: | Han, S. | Deposit date: | 2017-10-19 | Release date: | 2018-01-17 | Last modified: | 2018-02-21 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases. J. Med. Chem., 61, 2018
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6BBV
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![BU of 6bbv by Molmil](/molmil-images/mine/6bbv) | Crystal Structure of JAK2 in complex with compound 25 | Descriptor: | N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide, Tyrosine-protein kinase JAK2 | Authors: | Han, S. | Deposit date: | 2017-10-19 | Release date: | 2018-01-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Identification of N-{cis-3-[Methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide (PF-04965842): A Selective JAK1 Clinical Candidate for the Treatment of Autoimmune Diseases. J. Med. Chem., 61, 2018
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5V8K
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![BU of 5v8k by Molmil](/molmil-images/mine/5v8k) | Homodimeric reaction center of H. modesticaldum | Descriptor: | 1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEXYL-CYCLOPROPYL)-OCTANAL-1-YL]-3-[HEXADECANAL-1-YL]-GLYCEROL, 4,4'-Diaponeurosporene, 8(1)-OH-Chlorophyll aF, ... | Authors: | Gisriel, C, Sarrou, I, Ferlez, B, Golbeck, J, Redding, K.E, Fromme, R. | Deposit date: | 2017-03-22 | Release date: | 2017-09-06 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of a symmetric photosynthetic reaction center-photosystem. Science, 357, 2017
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8TY1
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![BU of 8ty1 by Molmil](/molmil-images/mine/8ty1) | |
3N4C
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![BU of 3n4c by Molmil](/molmil-images/mine/3n4c) | 6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors | Descriptor: | (E)-1-(1-methyl-6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}-1H-imidazo[4,5-c]pyridin-4-yl)methanimine, Cathepsin S, DIMETHYL SULFOXIDE, ... | Authors: | Fradera, X, Uitdehaag, J.C.M, van Zeeland, M. | Deposit date: | 2010-05-21 | Release date: | 2011-04-06 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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5CFW
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![BU of 5cfw by Molmil](/molmil-images/mine/5cfw) | |
5CGP
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![BU of 5cgp by Molmil](/molmil-images/mine/5cgp) | |
3KWB
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![BU of 3kwb by Molmil](/molmil-images/mine/3kwb) | Structure of CatK covalently bound to a dioxo-triazine inhibitor | Descriptor: | 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile, Cathepsin K | Authors: | Uitdehaag, J.C.M, van Zeeland, M. | Deposit date: | 2009-12-01 | Release date: | 2010-04-07 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Dioxo-triazines as a novel series of cathepsin K inhibitors Bioorg.Med.Chem.Lett., 20, 2010
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4GMC
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![BU of 4gmc by Molmil](/molmil-images/mine/4gmc) | Crystal structure of HCV NS5B polymerase in complex with a thumb inhibitor | Descriptor: | 3-cyclohexyl-2-(furan-3-yl)-1-[2-(morpholin-4-yl)-2-oxoethyl]-N-(phenylsulfonyl)-1H-indole-6-carboxamide, NS5B polymerase, SULFATE ION | Authors: | Coulombe, R. | Deposit date: | 2012-08-15 | Release date: | 2013-02-20 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Allosteric N-acetamide-indole-6-carboxylic acid thumb pocket 1 inhibitors of hepatitis C virus NS5B polymerase - Acylsulfonamides and acylsulfamides as carboxylic acid replacements Can.J.Chem., 91, 2013
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7M6K
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![BU of 7m6k by Molmil](/molmil-images/mine/7m6k) | |
5F79
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![BU of 5f79 by Molmil](/molmil-images/mine/5f79) | Influenza PB2 bound to an azaindole inhibitor | Descriptor: | N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide, Polymerase basic protein 2 | Authors: | Jacobs, M.D. | Deposit date: | 2015-12-07 | Release date: | 2016-12-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Novel 2-Substituted 7-Azaindole and 7-Azaindazole Analogues as Potential Antiviral Agents for the Treatment of Influenza. ACS Med Chem Lett, 8, 2017
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5BUH
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![BU of 5buh by Molmil](/molmil-images/mine/5buh) | Influenza PB2 bound to a hydroxymethyl azaindole inhibitor | Descriptor: | N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide, Polymerase basic protein 2 | Authors: | Jacobs, M.D. | Deposit date: | 2015-06-03 | Release date: | 2016-06-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Novel 2-Substituted 7-Azaindole and 7-Azaindazole Analogues as Potential Antiviral Agents for the Treatment of Influenza. ACS Med Chem Lett, 8, 2017
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4JU1
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![BU of 4ju1 by Molmil](/molmil-images/mine/4ju1) | Crystal structure of hcv ns5b polymerase in complex with compound 6 | Descriptor: | 6-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one, GLYCEROL, Genome polyprotein, ... | Authors: | Coulombe, R. | Deposit date: | 2013-03-24 | Release date: | 2013-07-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency. J.Med.Chem., 57, 2014
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4JTZ
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![BU of 4jtz by Molmil](/molmil-images/mine/4jtz) | Crystal structure of hcv ns5b polymerase in complex with compound 4 | Descriptor: | 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzamide, GLYCEROL, Genome polyprotein, ... | Authors: | Coulombe, R. | Deposit date: | 2013-03-24 | Release date: | 2013-07-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency. J.Med.Chem., 57, 2014
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