8T4M
| Closed human HCN1 F186C S264C bound to cAMP, reconstituted in LMNG + SPL | 分子名称: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 | 著者 | Burtscher, V, Mount, J, Cowgill, J, Chang, Y, Bickel, K, Yuan, P, Chanda, B. | 登録日 | 2023-06-09 | 公開日 | 2024-06-12 | 最終更新日 | 2024-07-03 | 実験手法 | ELECTRON MICROSCOPY (3.16 Å) | 主引用文献 | Structural basis for hyperpolarization-dependent opening of human HCN1 channel. Nat Commun, 15, 2024
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8OQ7
| CryoEM structure of human rho1 GABAA receptor in complex with inhibitor TPMPA | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, DECANE, ... | 著者 | Chen, F, Victor, T, John, C, Rebecca, J.H, Lindahl, E. | 登録日 | 2023-04-11 | 公開日 | 2023-08-30 | 最終更新日 | 2024-10-16 | 実験手法 | ELECTRON MICROSCOPY (2.2 Å) | 主引用文献 | Structure and dynamics of differential ligand binding in the human rho-type GABA A receptor. Neuron, 111, 2023
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8OQ8
| CryoEM structure of human rho1 GABAA receptor in complex with pore blocker picrotoxin | 分子名称: | (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, ... | 著者 | Chen, F, Victor, T, John, C, Rebecca, J.H, Lindahl, E. | 登録日 | 2023-04-11 | 公開日 | 2023-08-30 | 最終更新日 | 2024-02-07 | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | 主引用文献 | Structure and dynamics of differential ligand binding in the human rho-type GABA A receptor. Neuron, 111, 2023
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8OP9
| CryoEM structure of human rho1 GABAA receptor in complex with GABA | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GAMMA-AMINO-BUTANOIC ACID, ... | 著者 | Chen, F, Victor, T, John, C, Rebecca, J.H, Lindahl, E. | 登録日 | 2023-04-06 | 公開日 | 2023-08-30 | 最終更新日 | 2024-02-07 | 実験手法 | ELECTRON MICROSCOPY (3.36 Å) | 主引用文献 | Structure and dynamics of differential ligand binding in the human rho-type GABA A receptor. Neuron, 111, 2023
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8OQ6
| CryoEM structure of human rho1 GABAA receptor apo state | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, DECANE, ... | 著者 | Chen, F, Victor, T, John, C, Rebecca, J.H, Lindahl, E. | 登録日 | 2023-04-11 | 公開日 | 2023-08-30 | 最終更新日 | 2024-02-07 | 実験手法 | ELECTRON MICROSCOPY (3.21 Å) | 主引用文献 | Structure and dynamics of differential ligand binding in the human rho-type GABA A receptor. Neuron, 111, 2023
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8OQA
| CryoEM structure of human rho1 GABAA receptor in complex with GABA and picrotoxin | 分子名称: | (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, ... | 著者 | Chen, F, Victor, T, John, C, Rebecca, J.H, Lindahl, E. | 登録日 | 2023-04-11 | 公開日 | 2023-08-30 | 最終更新日 | 2024-02-07 | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | 主引用文献 | Structure and dynamics of differential ligand binding in the human rho-type GABA A receptor. Neuron, 111, 2023
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7X08
| S protein of SARS-CoV-2 in complex with 2G1 | 分子名称: | 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, ... | 著者 | Guo, Y.Y, Zhang, Y.Y, Zhou, Q. | 登録日 | 2022-02-21 | 公開日 | 2022-03-09 | 最終更新日 | 2023-11-15 | 実験手法 | ELECTRON MICROSCOPY (2.7 Å) | 主引用文献 | 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
| A multiconformer ligand model of inhibitor 53W bound to CREB binding protein bromodomain | 分子名称: | 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 | 著者 | 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. | 登録日 | 2018-06-05 | 公開日 | 2018-12-19 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | 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
| Crystal Structure of JAK1 in complex with compound 25 | 分子名称: | N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide, Tyrosine-protein kinase JAK1 | 著者 | Han, S. | 登録日 | 2017-10-19 | 公開日 | 2018-01-17 | 最終更新日 | 2024-10-16 | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | 主引用文献 | 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
| Crystal Structure of JAK2 in complex with compound 25 | 分子名称: | N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide, Tyrosine-protein kinase JAK2 | 著者 | Han, S. | 登録日 | 2017-10-19 | 公開日 | 2018-01-17 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | 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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5TTU
| Jak3 with covalent inhibitor 7 | 分子名称: | 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 | 著者 | Vajdos, F.F. | 登録日 | 2016-11-04 | 公開日 | 2017-02-22 | 最終更新日 | 2017-03-22 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | 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
| Jak3 with covalent inhibitor 4 | 分子名称: | 1-{(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one, Tyrosine-protein kinase JAK3 | 著者 | Vajdos, F.F. | 登録日 | 2016-11-04 | 公開日 | 2017-02-22 | 最終更新日 | 2017-03-22 | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | 主引用文献 | 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
| Jak3 with covalent inhibitor 6 | 分子名称: | N-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide, Tyrosine-protein kinase JAK3 | 著者 | Vajdos, F.F. | 登録日 | 2016-11-04 | 公開日 | 2017-02-22 | 最終更新日 | 2017-03-22 | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | 主引用文献 | 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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3N4C
| 6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors | 分子名称: | (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, ... | 著者 | Fradera, X, Uitdehaag, J.C.M, van Zeeland, M. | 登録日 | 2010-05-21 | 公開日 | 2011-04-06 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | 6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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5V8K
| Homodimeric reaction center of H. modesticaldum | 分子名称: | 1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEXYL-CYCLOPROPYL)-OCTANAL-1-YL]-3-[HEXADECANAL-1-YL]-GLYCEROL, 4,4'-Diaponeurosporene, 8(1)-OH-Chlorophyll aF, ... | 著者 | Gisriel, C, Sarrou, I, Ferlez, B, Golbeck, J, Redding, K.E, Fromme, R. | 登録日 | 2017-03-22 | 公開日 | 2017-09-06 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structure of a symmetric photosynthetic reaction center-photosystem. Science, 357, 2017
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3KWB
| Structure of CatK covalently bound to a dioxo-triazine inhibitor | 分子名称: | 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 | 著者 | Uitdehaag, J.C.M, van Zeeland, M. | 登録日 | 2009-12-01 | 公開日 | 2010-04-07 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | 主引用文献 | Dioxo-triazines as a novel series of cathepsin K inhibitors Bioorg.Med.Chem.Lett., 20, 2010
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4GMC
| Crystal structure of HCV NS5B polymerase in complex with a thumb inhibitor | 分子名称: | 3-cyclohexyl-2-(furan-3-yl)-1-[2-(morpholin-4-yl)-2-oxoethyl]-N-(phenylsulfonyl)-1H-indole-6-carboxamide, NS5B polymerase, SULFATE ION | 著者 | Coulombe, R. | 登録日 | 2012-08-15 | 公開日 | 2013-02-20 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | 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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5BUH
| Influenza PB2 bound to a hydroxymethyl azaindole inhibitor | 分子名称: | 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 | 著者 | Jacobs, M.D. | 登録日 | 2015-06-03 | 公開日 | 2016-06-08 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | 主引用文献 | 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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5F79
| Influenza PB2 bound to an azaindole inhibitor | 分子名称: | 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 | 著者 | Jacobs, M.D. | 登録日 | 2015-12-07 | 公開日 | 2016-12-07 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | 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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7M6K
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4JTY
| Crystal structure of HCV NS5B polymerase with COMPOUND 2 | 分子名称: | 3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-2-(trifluoromethyl)benzamide, GLYCEROL, Genome polyprotein, ... | 著者 | Coulombe, R. | 登録日 | 2013-03-24 | 公開日 | 2013-07-03 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | 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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4JU2
| Crystal structure of hcv ns5b polymerase in complex with compound 12 | 分子名称: | 6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one, GLYCEROL, Genome polyprotein, ... | 著者 | Coulombe, R. | 登録日 | 2013-03-24 | 公開日 | 2013-07-03 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | 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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4JMU
| Crystal structure of HIV matrix residues 1-111 in complex with inhibitor | 分子名称: | 5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid, Gag-Pol polyprotein, SULFATE ION | 著者 | Lemke, C.T. | 登録日 | 2013-03-14 | 公開日 | 2013-10-30 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Enantiomeric Atropisomers Inhibit HCV Polymerase and/or HIV Matrix: Characterizing Hindered Bond Rotations and Target Selectivity. J.Med.Chem., 57, 2014
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4JTW
| Crystal structure of HCV NS5B polymerase in complex with coupound 1 | 分子名称: | 1-(2,4,6-trifluorobenzyl)-6-[2-(trifluoromethyl)phenoxy]quinazolin-4(1H)-one, GLYCEROL, Genome polyprotein, ... | 著者 | Coulombe, R. | 登録日 | 2013-03-24 | 公開日 | 2013-07-10 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | 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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4JVQ
| Crystal structure of hcv ns5b polymerase in complex with compound 9 | 分子名称: | 5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid, GLYCEROL, Genome polyprotein, ... | 著者 | Coulombe, R. | 登録日 | 2013-03-26 | 公開日 | 2014-02-05 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Enantiomeric Atropisomers Inhibit HCV Polymerase and/or HIV Matrix: Characterizing Hindered Bond Rotations and Target Selectivity. J.Med.Chem., 57, 2014
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