4ZOM
| RORgamma in complex with inverse agonist 4j. | Descriptor: | N-{4-[3-(acetylamino)-1-(propan-2-yl)-1H-pyrazol-5-yl]-2-[(1R,5S)-3-azabicyclo[3.1.0]hex-3-yl]phenyl}-2-chloro-6-fluoro-N-methylbenzamide, Nuclear receptor ROR-gamma | Authors: | Marcotte, D.J. | Deposit date: | 2015-05-06 | Release date: | 2015-06-17 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Discovery of novel pyrazole-containing benzamides as potent ROR gamma inverse agonists. Bioorg.Med.Chem.Lett., 25, 2015
|
|
8K8J
| Cannabinoid Receptor 1 bound to Fenofibrate coupling MiniGsq and Nb35 Complex | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ... | Authors: | Tang, W.Q, Wang, T.X, Li, F.H, Wang, J.Y. | Deposit date: | 2023-07-30 | Release date: | 2024-02-14 | Last modified: | 2024-04-24 | Method: | ELECTRON MICROSCOPY (2.88 Å) | Cite: | Fenofibrate Recognition and G q Protein Coupling Mechanisms of the Human Cannabinoid Receptor CB1. Adv Sci, 11, 2024
|
|
4HZU
| Structure of a bacterial energy-coupling factor transporter | Descriptor: | Energy-coupling factor transporter ATP-binding protein EcfA 1, Energy-coupling factor transporter ATP-binding protein EcfA 2, Energy-coupling factor transporter transmembrane protein EcfT, ... | Authors: | Wang, T.L, Fu, G.B, Pan, X.J, Shi, Y.G. | Deposit date: | 2012-11-15 | Release date: | 2013-04-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.53 Å) | Cite: | Structure of a bacterial energy-coupling factor transporter. Nature, 497, 2013
|
|
3MTS
| Chromo Domain of Human Histone-Lysine N-Methyltransferase SUV39H1 | Descriptor: | Histone-lysine N-methyltransferase SUV39H1 | Authors: | Lam, R, Li, Z, Wang, J, Crombet, L, Walker, J.R, Ouyang, H, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2010-04-30 | Release date: | 2010-06-30 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal Structure of the Human SUV39H1 Chromodomain and Its Recognition of Histone H3K9me2/3. Plos One, 7, 2012
|
|
6B2Q
| Dual Inhibition of the Essential Protein Kinases A and B in Mycobacterium tuberculosis | Descriptor: | 3-methyl-1-(2-methylpropyl)butyl 4-O-beta-L-gulopyranosyl-beta-D-glucopyranoside, 5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide, Serine/threonine-protein kinase PknA | Authors: | Zuccola, H.J. | Deposit date: | 2017-09-20 | Release date: | 2018-02-14 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | Mtb PKNA/PKNB Dual Inhibition Provides Selectivity Advantages for Inhibitor Design To Minimize Host Kinase Interactions. ACS Med Chem Lett, 8, 2017
|
|
6B2P
| Dual Inhibition of the Essential Protein Kinases A and B in Mycobacterium tuberculosis | Descriptor: | 5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide, Serine/threonine-protein kinase PknB | Authors: | Zuccola, H.J. | Deposit date: | 2017-09-20 | Release date: | 2018-02-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3.01 Å) | Cite: | Mtb PKNA/PKNB Dual Inhibition Provides Selectivity Advantages for Inhibitor Design To Minimize Host Kinase Interactions. ACS Med Chem Lett, 8, 2017
|
|
7DY7
| Discovery of Novel Small-molecule Inhibitors of PD-1/PD-L1 Axis that Promotes PD-L1 Internalization and Degradation | Descriptor: | 2-[[3-[[5-(2-methyl-3-phenyl-phenyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]methylamino]ethanol, Programmed cell death 1 ligand 1 | Authors: | Cheng, Y, Wang, T.Y, Lu, M.L, Jiang, S, Xiao, Y.B. | Deposit date: | 2021-01-20 | Release date: | 2022-01-26 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.42 Å) | Cite: | Discovery of Small-Molecule Inhibitors of the PD-1/PD-L1 Axis That Promote PD-L1 Internalization and Degradation. J.Med.Chem., 65, 2022
|
|
4W6E
| Human Tankyrase 1 with small molecule inhibitor | Descriptor: | 2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one, Tankyrase-1, ZINC ION | Authors: | Kazmirski, S.L, Johannes, J, Boriack-Sjodin, P.A, Howard, T. | Deposit date: | 2014-08-20 | Release date: | 2015-05-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Pyrimidinone nicotinamide mimetics as selective tankyrase and wnt pathway inhibitors suitable for in vivo pharmacology. Acs Med.Chem.Lett., 6, 2015
|
|
4W5S
| Tankyrase in complex with compound | Descriptor: | 8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one, GLYCEROL, Tankyrase-1, ... | Authors: | Johannes, J, Kazmirski, S.L, Boriack-Sjodin, P.A, Howard, T. | Deposit date: | 2014-08-18 | Release date: | 2015-05-13 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Pyrimidinone nicotinamide mimetics as selective tankyrase and wnt pathway inhibitors suitable for in vivo pharmacology. Acs Med.Chem.Lett., 6, 2015
|
|
7MSA
| GDC-9545 in complex with estrogen receptor alpha | Descriptor: | (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, 3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl)azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol, Estrogen receptor | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zbieg, J.R, Wang, X, Ortwine, D.F. | Deposit date: | 2021-05-10 | Release date: | 2021-06-02 | Last modified: | 2021-09-08 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | GDC-9545 (Giredestrant): A Potent and Orally Bioavailable Selective Estrogen Receptor Antagonist and Degrader with an Exceptional Preclinical Profile for ER+ Breast Cancer. J.Med.Chem., 64, 2021
|
|
8X5D
| |
6WOK
| Crystal structure of estrogen receptor alpha in complex with receptor degrader 6 | Descriptor: | (1R,3R)-1-(2,6-difluoro-4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-beta-carboline, (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol, Estrogen receptor | Authors: | Kiefer, J.R, Vinogradova, M, Liang, J, Zhang, B, Wang, X, Labadie, S. | Deposit date: | 2020-04-24 | Release date: | 2020-07-01 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.309 Å) | Cite: | Discovery of GNE-149 as a Full Antagonist and Efficient Degrader of Estrogen Receptor alpha for ER+ Breast Cancer. Acs Med.Chem.Lett., 11, 2020
|
|
4YTF
| Discovery of VX-509 (Decernotinib): A Potent and Selective Janus kinase (JAK) 3 Inhibitor for the Treatment of Autoimmune Diseases | Descriptor: | N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide, Tyrosine-protein kinase JAK2 | Authors: | Farmer, L, Ledeboer, M.W, Zuccola, H.J. | Deposit date: | 2015-03-17 | Release date: | 2015-08-12 | Last modified: | 2015-10-07 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Discovery of VX-509 (Decernotinib): A Potent and Selective Janus Kinase 3 Inhibitor for the Treatment of Autoimmune Diseases. J.Med.Chem., 58, 2015
|
|
4YTI
| |
4YTC
| |
4YTH
| |
4ZK5
| MAP4K4 in complex with inhibitor GNE-495 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 8-amino-N-[1-(cyclopropylcarbonyl)azetidin-3-yl]-2-(3-fluorophenyl)-1,7-naphthyridine-5-carboxamide, MAGNESIUM ION, ... | Authors: | Harris, S.F, Wu, P, Coons, M. | Deposit date: | 2015-04-29 | Release date: | 2015-09-02 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Structure-Based Design of GNE-495, a Potent and Selective MAP4K4 Inhibitor with Efficacy in Retinal Angiogenesis. Acs Med.Chem.Lett., 6, 2015
|
|
5JQG
| An apo tubulin-RB-TTL complex structure used for side-by-side comparison | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, CHLORIDE ION, ... | Authors: | Wang, Y.X, Naismith, J.H, Zhu, X. | Deposit date: | 2016-05-04 | Release date: | 2016-05-18 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Pironetin reacts covalently with cysteine-316 of alpha-tubulin to destabilize microtubule Nat Commun, 7, 2016
|
|
7MFH
| Crystal structure of BIO-32546 bound mouse Autotaxin | Descriptor: | (1R,3S,5S)-8-{(1S)-1-[8-(trifluoromethyl)-7-{[(1s,4R)-4-(trifluoromethyl)cyclohexyl]oxy}naphthalen-2-yl]ethyl}-8-azabicyclo[3.2.1]octane-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Chodaparambil, J.V. | Deposit date: | 2021-04-09 | Release date: | 2022-04-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of Potent Selective Nonzinc Binding Autotaxin Inhibitor BIO-32546. Acs Med.Chem.Lett., 12, 2021
|
|
5KO1
| Pseudokinase Domain of MLKL bound to Compound 4. | Descriptor: | Mixed lineage kinase domain-like protein, [(1~{R})-2-[(4-fluorophenyl)amino]-2-oxidanylidene-1-phenyl-ethyl] 3-azanylpyrazine-2-carboxylate | Authors: | Marcotte, D.J. | Deposit date: | 2016-06-29 | Release date: | 2016-11-16 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | ATP-Competitive MLKL Binders Have No Functional Impact on Necroptosis. Plos One, 11, 2016
|
|
5KNJ
| Pseudokinase Domain of MLKL bound to Compound 1. | Descriptor: | 1-[4-[methyl-[2-[(3-sulfamoylphenyl)amino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyloxy)phenyl]urea, Mixed lineage kinase domain-like protein | Authors: | Marcotte, D.J. | Deposit date: | 2016-06-28 | Release date: | 2016-11-16 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | ATP-Competitive MLKL Binders Have No Functional Impact on Necroptosis. Plos One, 11, 2016
|
|
4Z62
| The plant peptide hormone free receptor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Phytosulfokine receptor 1 | Authors: | Chai, J, Wang, J, Han, Z. | Deposit date: | 2015-04-03 | Release date: | 2016-03-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Allosteric receptor activation by the plant peptide hormone phytosulfokine Nature, 525, 2015
|
|
4Z5W
| The plant peptide hormone receptor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Phytosulfokine, ... | Authors: | Chai, J, Wang, J, Han, Z. | Deposit date: | 2015-04-03 | Release date: | 2016-03-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Allosteric receptor activation by the plant peptide hormone phytosulfokine Nature, 525, 2015
|
|
4Z61
| The plant peptide hormone receptor complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, PTR-ILE-PTR-THR-GLN, Phytosulfokine receptor 1, ... | Authors: | Chai, J, Wang, J. | Deposit date: | 2015-04-03 | Release date: | 2016-03-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Allosteric receptor activation by the plant peptide hormone phytosulfokine Nature, 525, 2015
|
|
4Z64
| the plant peptide hormone receptor complex in arabidopsis | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Phytosulfokine, ... | Authors: | Chai, J, Wang, J, Han, Z. | Deposit date: | 2015-04-03 | Release date: | 2016-03-02 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.659 Å) | Cite: | Allosteric receptor activation by the plant peptide hormone phytosulfokine Nature, 525, 2015
|
|