8B95
| Crystal structure of PPARG and NCOR2 with BAY-9683, an inverse agonist | Descriptor: | Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma, ~{N}1-[[3,4-bis(fluoranyl)phenyl]methyl]-4-chloranyl-6-fluoranyl-~{N}3-(3-methyl-5-morpholin-4-yl-pyridin-2-yl)benzene-1,3-dicarboxamide | Authors: | Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | Deposit date: | 2022-10-05 | Release date: | 2022-12-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists. Bioorg.Med.Chem., 78, 2022
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8B94
| Crystal structure of PPARG and NCOR2 with BAY-5516, an inverse agonist | Descriptor: | Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma, ~{N}3-[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide | Authors: | Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | Deposit date: | 2022-10-05 | Release date: | 2022-12-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists. Bioorg.Med.Chem., 78, 2022
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8B8Z
| Crystal structure of mutant PPARG (C313A) and NCOR2 with an inverse agonist (compound 7e) | Descriptor: | 4,5-bis(chloranyl)-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma | Authors: | Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | Deposit date: | 2022-10-05 | Release date: | 2022-12-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists. Bioorg.Med.Chem., 78, 2022
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8B90
| Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7d) | Descriptor: | 5-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma | Authors: | Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | Deposit date: | 2022-10-05 | Release date: | 2022-12-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists. Bioorg.Med.Chem., 78, 2022
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8B8W
| Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7a) | Descriptor: | 4-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide, GLYCEROL, Nuclear receptor corepressor 2, ... | Authors: | Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | Deposit date: | 2022-10-05 | Release date: | 2022-12-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists. Bioorg.Med.Chem., 78, 2022
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8B91
| Crystal structure of mutant PPARG (C313A) and NCOR2 with an inverse agonist (compound SI-1) | Descriptor: | Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma, ~{N}3-[4-[bis(fluoranyl)methoxy]-3-fluoranyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide | Authors: | Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | Deposit date: | 2022-10-05 | Release date: | 2022-12-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists. Bioorg.Med.Chem., 78, 2022
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7PGT
| The structure of human neurofibromin isoform 2 in opened conformation. | Descriptor: | Neurofibromin, ZINC ION | Authors: | Naschberger, A, Baradaran, R, Carroni, M, Rupp, B. | Deposit date: | 2021-08-15 | Release date: | 2021-11-17 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (4.8 Å) | Cite: | The structure of neurofibromin isoform 2 reveals different functional states. Nature, 599, 2021
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7PGS
| Consensus structure of human Neurofibromin isoform 2 | Descriptor: | Neurofibromin, ZINC ION | Authors: | Naschberger, A, Baradaran, R, Carroni, M, Rupp, B. | Deposit date: | 2021-08-15 | Release date: | 2021-11-17 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | The structure of neurofibromin isoform 2 reveals different functional states. Nature, 599, 2021
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7PGR
| The structure of human neurofibromin isoform 2 in closed conformation | Descriptor: | Neurofibromin, ZINC ION | Authors: | Naschberger, A, Baradaran, R, Carroni, M, Rupp, B. | Deposit date: | 2021-08-15 | Release date: | 2021-11-17 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | The structure of neurofibromin isoform 2 reveals different functional states. Nature, 599, 2021
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7PGU
| Autoinhibited structure of human neurofibromin isoform 2 stabilized by Zinc. | Descriptor: | (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL STEARATE, Neurofibromin, ZINC ION | Authors: | Naschberger, A, Baradaran, R, Carroni, M, Rupp, B. | Deposit date: | 2021-08-15 | Release date: | 2021-11-17 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | The structure of neurofibromin isoform 2 reveals different functional states. Nature, 599, 2021
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5P9H
| BTK1 COCRYSTALLIZED WITH RN983 | Descriptor: | 6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridazin-3-yl]pyridin-2-yl]phthalazin-1-one, Tyrosine-protein kinase BTK | Authors: | Gardberg, A.S. | Deposit date: | 2016-09-20 | Release date: | 2017-05-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling. Mol. Pharmacol., 91, 2017
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5P9J
| BTK1 COCRYSTALLIZED WITH IBRUTINIB | Descriptor: | 1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Tyrosine-protein kinase BTK | Authors: | Gardberg, A.S. | Deposit date: | 2016-09-20 | Release date: | 2017-05-24 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling. Mol. Pharmacol., 91, 2017
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5P9L
| BTK1 IN COMPLEX WITH CC 292 | Descriptor: | Tyrosine-protein kinase BTK, ~{N}-[3-[[5-fluoranyl-2-[[4-(2-methoxyethoxy)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propanamide | Authors: | Gardberg, A.S. | Deposit date: | 2016-09-20 | Release date: | 2017-05-24 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling. Mol. Pharmacol., 91, 2017
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5P9F
| BTK IN COMPLEX WITH GDC-0834 | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, N-{3-[6-({4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]phenyl}amino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl]-2-methylphenyl }-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide, ... | Authors: | Gardberg, A.S. | Deposit date: | 2016-09-20 | Release date: | 2017-05-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling. Mol. Pharmacol., 91, 2017
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5P9G
| Structure of BTK with RN486 | Descriptor: | 6-cyclopropyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]isoquinolin-1-one, Tyrosine-protein kinase BTK | Authors: | Gardberg, A.S. | Deposit date: | 2016-09-20 | Release date: | 2017-05-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling. Mol. Pharmacol., 91, 2017
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5P9M
| BTK1 BINDS COVALENTLY TO HY-15771 ONO-4059 | Descriptor: | 6-azanyl-9-[(3~{R})-1-[(~{E})-but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | Gardberg, A.S. | Deposit date: | 2016-09-20 | Release date: | 2017-05-24 | Last modified: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling. Mol. Pharmacol., 91, 2017
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5P9I
| BTK1 SOAKED WITH IBRUTINIB-Rev | Descriptor: | 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | Gardberg, A.S. | Deposit date: | 2016-09-20 | Release date: | 2017-05-24 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling. Mol. Pharmacol., 91, 2017
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7MIJ
| Mouse TRPV3 in MSP2N2 nanodiscs, closed state at 4 degrees Celsius | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, SODIUM ION, Transient receptor potential cation channel subfamily V member 3 | Authors: | Neuberger, A, Nadezhdin, K.D, Sobolevsky, A.I. | Deposit date: | 2021-04-17 | Release date: | 2021-07-21 | Last modified: | 2021-07-28 | Method: | ELECTRON MICROSCOPY (1.98 Å) | Cite: | Structural mechanism of heat-induced opening of a temperature-sensitive TRP channel. Nat.Struct.Mol.Biol., 28, 2021
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7MIM
| Mouse TRPV3 in cNW11 nanodiscs, closed state at 4 degrees Celsius | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, SODIUM ION, Transient receptor potential cation channel subfamily V member 3 | Authors: | Neuberger, A, Nadezhdin, K.D, Sobolevsky, A.I. | Deposit date: | 2021-04-17 | Release date: | 2021-07-21 | Last modified: | 2021-07-28 | Method: | ELECTRON MICROSCOPY (3.42 Å) | Cite: | Structural mechanism of heat-induced opening of a temperature-sensitive TRP channel. Nat.Struct.Mol.Biol., 28, 2021
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7KXL
| BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED | Descriptor: | 3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | Gardberg, A. | Deposit date: | 2020-12-04 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021
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7KXM
| BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED | Descriptor: | 4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide, Tyrosine-protein kinase BTK | Authors: | Gardberg, A. | Deposit date: | 2020-12-04 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021
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5E96
| Crystal structure of aminoglycoside 6'-acetyltransferase type Ii | Descriptor: | 1,2-ETHANEDIOL, Aminoglycoside 6'-acetyltransferase, PHOSPHATE ION | Authors: | Berghuis, A.M, Burk, D.L, Baettig, O.M, Shi, K. | Deposit date: | 2015-10-14 | Release date: | 2016-07-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Comprehensive characterization of ligand-induced plasticity changes in a dimeric enzyme. Febs J., 283, 2016
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7LR0
| Structure of squirrel TRPV1 in complex with capsaicin | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, (6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide, Osm-9-like TRP channel 1, ... | Authors: | Neuberger, A, Nadezhdin, K.D, Sobolevsky, A.I. | Deposit date: | 2021-02-15 | Release date: | 2021-04-21 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (3.81 Å) | Cite: | Extracellular cap domain is an essential component of the TRPV1 gating mechanism. Nat Commun, 12, 2021
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5IGH
| Macrolide 2'-phosphotransferase type I | Descriptor: | Macrolide 2'-phosphotransferase, SULFATE ION | Authors: | Berghuis, A.M, Fong, D.H. | Deposit date: | 2016-02-28 | Release date: | 2017-04-26 | Last modified: | 2020-01-08 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural Basis for Kinase-Mediated Macrolide Antibiotic Resistance. Structure, 25, 2017
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5IGV
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