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5XZE
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BU of 5xze by Molmil
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
5XZG
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BU of 5xzg by Molmil
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
5XZB
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BU of 5xzb by Molmil
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
7DC8
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BU of 7dc8 by Molmil
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
7DC7
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BU of 7dc7 by Molmil
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
2ZDU
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BU of 2zdu by Molmil
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
6WNK
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BU of 6wnk by Molmil
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
5F20
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BU of 5f20 by Molmil
Structure of TYK2 with inhibitor 4: 3-azanyl-5-(2-methylphenyl)-7-(1-methylpyrazol-3-yl)-1~{H}-pyrazolo[4,3-c]pyridin-4-one
Descriptor: 3-azanyl-5-(2-methylphenyl)-7-(1-methylpyrazol-3-yl)-1~{H}-pyrazolo[4,3-c]pyridin-4-one, Non-receptor tyrosine-protein kinase TYK2
Authors:Skene, R.J.
Deposit date:2015-12-01
Release date:2016-01-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.91 Å)
Cite:Structure-Based Design and Synthesis of 3-Amino-1,5-dihydro-4H-pyrazolopyridin-4-one Derivatives as Tyrosine Kinase 2 Inhibitors.
J.Med.Chem., 59, 2016
5F1Z
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BU of 5f1z by Molmil
Structure of TYK2 with inhibitor 16: 3-azanyl-5-[(2~{S})-3-methylbutan-2-yl]-7-[1-methyl-5-(2-oxidanylpropan-2-yl)pyrazol-3-yl]-1~{H}-pyrazolo[4,3-c]pyridin-4-one
Descriptor: 3-azanyl-5-[(2~{S})-3-methylbutan-2-yl]-7-[1-methyl-5-(2-oxidanylpropan-2-yl)pyrazol-3-yl]-1~{H}-pyrazolo[4,3-c]pyridin-4-one, Non-receptor tyrosine-protein kinase TYK2
Authors:Skene, R.J.
Deposit date:2015-12-01
Release date:2016-01-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Structure-Based Design and Synthesis of 3-Amino-1,5-dihydro-4H-pyrazolopyridin-4-one Derivatives as Tyrosine Kinase 2 Inhibitors.
J.Med.Chem., 59, 2016
6OCZ
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BU of 6ocz by Molmil
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
6OCW
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BU of 6ocw by Molmil
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
6ODE
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BU of 6ode by Molmil
Crystal Structure of Mycobacterium tuberculosis Proteasome in Complex with Phenylimidazole-based Inhibitor B6
Descriptor: N-{(2S)-1-({(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide, Proteasome subunit alpha, Proteasome subunit beta
Authors:Hsu, H.C, Li, H.
Deposit date:2019-03-26
Release date:2019-10-09
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Selective Phenylimidazole-Based Inhibitors of theMycobacterium tuberculosisProteasome.
J.Med.Chem., 62, 2019
6MK0
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BU of 6mk0 by Molmil
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
7KMY
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BU of 7kmy by Molmil
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

217705

PDB entries from 2024-03-27

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