5XZE
| Mouse cGAS bound to the inhibitor RU332 | Descriptor: | (3R)-3-[1-(3H-1lambda~4~,3-benzothiazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one, Cyclic GMP-AMP synthase, DNA (5'-D(*AP*AP*AP*TP*TP*GP*CP*CP*GP*AP*AP*GP*AP*CP*G)-3'), ... | Authors: | Vincent, J, Adura, C, Gao, P, Luz, A, Lama, L, Asano, Y, Okamoto, R, Imaeda, T, Aida, J, Rothamel, K, Gogakos, T, Steinberg, J, Reasoner, S, Aso, K, Tuschl, T, Patel, D.J, Glickman, J.F, Ascano, M. | Deposit date: | 2017-07-12 | Release date: | 2017-10-11 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.177 Å) | Cite: | Small molecule inhibition of cGAS reduces interferon expression in primary macrophages from autoimmune mice. Nat Commun, 8, 2017
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5XZG
| Mouse cGAS bound to the inhibitor RU521 | Descriptor: | 2-(4,5-dichloro-1H-benzimidazol-2-yl)-5-methyl-4-[(1R)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-1,2-dihydro-3H-pyrazol-3-one, Cyclic GMP-AMP synthase, DNA (5'-D(*AP*AP*AP*TP*TP*GP*CP*CP*GP*AP*AP*GP*AP*CP*G)-3'), ... | Authors: | Vincent, J, Adura, C, Gao, P, Luz, A, Lama, L, Asano, Y, Okamoto, R, Imaeda, T, Aida, J, Rothamel, K, Gogakos, T, Steinberg, J, Reasoner, S, Aso, K, Tuschl, T, Patel, D.J, Glickman, J.F, Ascano, M. | Deposit date: | 2017-07-12 | Release date: | 2017-10-11 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.828 Å) | Cite: | Small molecule inhibition of cGAS reduces interferon expression in primary macrophages from autoimmune mice. Nat Commun, 8, 2017
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5XZB
| Mouse cGAS bound to the inhibitor RU365 | Descriptor: | (3R)-3-[1-(1H-benzimidazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one, Cyclic GMP-AMP synthase, DNA (5'-D(*AP*AP*AP*TP*TP*GP*CP*CP*GP*AP*AP*GP*AP*CP*G)-3'), ... | Authors: | Vincent, J, Adura, C, Gao, P, Luz, A, Lama, L, Asano, Y, Okamoto, R, Imaeda, T, Aida, J, Rothamel, K, Gogakos, T, Steinberg, J, Reasoner, S, Aso, K, Tuschl, T, Patel, D.J, Glickman, J.F, Ascano, M. | Deposit date: | 2017-07-12 | Release date: | 2017-08-09 | Last modified: | 2022-10-12 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Small molecule inhibition of cGAS reduces interferon expression in primary macrophages from autoimmune mice. Nat Commun, 8, 2017
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7DC8
| Crystal structure of Switch Ab Fab and hIL6R in complex with ATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Interleukin-6 receptor subunit alpha, SULFATE ION, ... | Authors: | Kadono, S, Fukami, T.A, Kawauchi, H, Torizawa, T, Mimoto, F. | Deposit date: | 2020-10-23 | Release date: | 2021-01-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.757 Å) | Cite: | Exploitation of Elevated Extracellular ATP to Specifically Direct Antibody to Tumor Microenvironment. Cell Rep, 33, 2020
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7DC7
| Crystal structure of D12 Fab-ATP complex | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, D12 Fab heavy chain, D12 Fab light chain | Authors: | Kawauchi, H, Fukami, T.A, Tatsumi, K, Torizawa, T, Mimoto, F. | Deposit date: | 2020-10-23 | Release date: | 2021-01-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Exploitation of Elevated Extracellular ATP to Specifically Direct Antibody to Tumor Microenvironment. Cell Rep, 33, 2020
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2ZDU
| Crystal Structure of human JNK3 complexed with an isoquinolone inhibitor | Descriptor: | 4-[(4-{[6-bromo-3-(methoxycarbonyl)-1-oxo-4-phenylisoquinolin-2(1H)-yl]methyl}phenyl)amino]-4-oxobutanoic acid, Mitogen-activated protein kinase 10 | Authors: | Sogabe, S, Ohra, T, Itoh, F, Habuka, N, Fujishima, A. | Deposit date: | 2007-11-27 | Release date: | 2008-09-23 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery, synthesis and biological evaluation of isoquinolones as novel and highly selective JNK inhibitors (1) Bioorg.Med.Chem., 16, 2008
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6WNK
| Macrocyclic peptides TDI5575 that selectively inhibit the Mycobacterium tuberculosis proteasome | Descriptor: | (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide, CITRIC ACID, DIMETHYLFORMAMIDE, ... | Authors: | Hsu, H.C, Li, H. | Deposit date: | 2020-04-22 | Release date: | 2021-04-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Macrocyclic Peptides that Selectively Inhibit the Mycobacterium tuberculosis Proteasome. J.Med.Chem., 64, 2021
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5F20
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5F1Z
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6OCZ
| Crystal Structure of Mycobacterium tuberculosis Proteasome in Complex with Phenylimidazole-based Inhibitor A86 | Descriptor: | CITRIC ACID, DIMETHYLFORMAMIDE, N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name), ... | Authors: | Hsu, H.C, Li, H. | Deposit date: | 2019-03-25 | Release date: | 2019-10-09 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Selective Phenylimidazole-Based Inhibitors of theMycobacterium tuberculosisProteasome. J.Med.Chem., 62, 2019
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6OCW
| Crystal Structure of Mycobacterium tuberculosis Proteasome in Complex with Phenylimidazole-based Inhibitor A85 | Descriptor: | CITRIC ACID, DIMETHYLFORMAMIDE, N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name), ... | Authors: | Hsu, H.C, Li, H. | Deposit date: | 2019-03-25 | Release date: | 2019-10-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Selective Phenylimidazole-Based Inhibitors of theMycobacterium tuberculosisProteasome. J.Med.Chem., 62, 2019
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6ODE
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6MK0
| Integrin AlphaVBeta3 ectodomain bound to antagonist TDI-4161 | Descriptor: | (2S)-2-[(1,3-benzothiazole-2-carbonyl)amino]-4-{[5-(1,8-naphthyridin-2-yl)pentanoyl]amino}butanoic 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: | van Agthoven, J, Arnaout, M.A. | Deposit date: | 2018-09-24 | Release date: | 2019-09-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.005 Å) | Cite: | Novel Pure alphaVbeta3 Integrin Antagonists That Do Not Induce Receptor Extension, Prime the Receptor, or Enhance Angiogenesis at Low Concentrations Acs Pharmacol Transl Sci, 2, 2019
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7KMY
| Structure of Mtb Lpd bound to 010705 | Descriptor: | Dihydrolipoyl dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | Authors: | Lima, C.D. | Deposit date: | 2020-11-03 | Release date: | 2021-01-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Whole Cell Active Inhibitors of Mycobacterial Lipoamide Dehydrogenase Afford Selectivity over the Human Enzyme through Tight Binding Interactions. Acs Infect Dis., 7, 2021
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