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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
7SHO
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BU of 7sho by Molmil
Crystal structure of hSTING in complex with c[2',3'-(ara-2'-G, ribo-3'-A)-MP] (RJ242)
Descriptor: (2R,5R,7R,8S,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxyoctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein
Authors:Xie, W, Lama, L, Yang, X.J, Kuryavyi, V, Nudelman, I, Glickman, J.F, Jones, R.A, Tuschl, T, Patel, D.J.
Deposit date:2021-10-10
Release date:2022-10-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Arabinose- and xylose-modified analogs of 2',3'-cGAMP act as STING agonists.
Cell Chem Biol, 2023
7SHP
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BU of 7shp by Molmil
Crystal structure of hSTING in complex with c[2',3'-(ribo-2'-G, xylo-3'-A)-MP](RJ244)
Descriptor: (2S,5R,7R,8R,10S,12aR,14R,15R,15aR,16R)-7-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxyoctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein
Authors:Xie, W, Lama, L, Yang, X.J, Kuryavyi, V, Nudelman, I, Glickman, J.F, Jones, R.A, Tuschl, T, Patel, D.J.
Deposit date:2021-10-11
Release date:2022-10-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Arabinose- and xylose-modified analogs of 2',3'-cGAMP act as STING agonists.
Cell Chem Biol, 2023
6MJW
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BU of 6mjw by Molmil
human cGAS catalytic domain bound with the inhibitor G150
Descriptor: 1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one, Cyclic GMP-AMP synthase, ZINC ION
Authors:Lama, L, Adura, C, Xie, W, Tomita, D, Kamei, T, Kuryavyi, V, Gogakos, T, Steinberg, J.I, Miller, M, Ramos-Espiritu, L, Asano, Y, Hashizume, S, Aida, J, Imaeda, T, Okamoto, R, Jennings, A.J, Michinom, M, Kuroita, T, Stamford, A, Gao, P, Meinke, P, Glickman, J.F, Patel, D.J, Tuschl, T.
Deposit date:2018-09-23
Release date:2019-05-29
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.405 Å)
Cite:Development of human cGAS-specific small-molecule inhibitors for repression of dsDNA-triggered interferon expression.
Nat Commun, 10, 2019
6MJX
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BU of 6mjx by Molmil
human cGAS catalytic domain bound with cGAMP
Descriptor: Cyclic GMP-AMP synthase, ZINC ION, cGAMP
Authors:Lama, L, Adura, C, Xie, W, Tomita, D, Kamei, T, Kuryavyi, V, Gogakos, T, Steinberg, J.I, Miller, M, Ramos-Espiritu, L, Asano, Y, Hashizume, S, Aida, J, Imaeda, T, Okamoto, R, Jennings, A.J, Michinom, M, Kuroita, T, Stamford, A, Gao, P, Meinke, P, Glickman, J.F, Patel, D.J, Tuschl, T.
Deposit date:2018-09-23
Release date:2019-05-29
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Development of human cGAS-specific small-molecule inhibitors for repression of dsDNA-triggered interferon expression.
Nat Commun, 10, 2019
6MJU
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BU of 6mju by Molmil
human cGAS catalytic domain bound with the inhibitor G108
Descriptor: 1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one, Cyclic GMP-AMP synthase, ZINC ION
Authors:Lama, L, Adura, C, Xie, W, Tomita, D, Kamei, T, Kuryavyi, V, Gogakos, T, Steinberg, J.I, Miller, M, Ramos-Espiritu, L, Asano, Y, Hashizume, S, Aida, J, Imaeda, T, Okamoto, R, Jennings, A.J, Michinom, M, Kuroita, T, Stamford, A, Gao, P, Meinke, P, Glickman, J.F, Patel, D.J, Tuschl, T.
Deposit date:2018-09-22
Release date:2019-05-29
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Development of human cGAS-specific small-molecule inhibitors for repression of dsDNA-triggered interferon expression.
Nat Commun, 10, 2019
6O47
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BU of 6o47 by Molmil
human cGAS core domain (K427E/K428E) bound with RU-521
Descriptor: (3~{S})-3-[1-[4,5-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]-3~{H}-2-benzofuran-1-one, 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, CITRIC ACID, ...
Authors:Xie, W, Lama, L, Adura, C, Glickman, J.F, Tuschl, T, Patel, D.J.
Deposit date:2019-02-28
Release date:2019-05-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.196 Å)
Cite:Human cGAS catalytic domain has an additional DNA-binding interface that enhances enzymatic activity and liquid-phase condensation.
Proc.Natl.Acad.Sci.USA, 116, 2019
6EDC
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BU of 6edc by Molmil
hcGAS-16bp dsDNA complex
Descriptor: Cyclic GMP-AMP synthase, DNA (5'-D(*AP*AP*AP*TP*TP*GP*CP*CP*GP*AP*AP*GP*AP*CP*GP*AP*A)-3'), DNA (5'-D(*TP*TP*CP*GP*TP*CP*TP*TP*CP*GP*GP*CP*AP*AP*T)-3'), ...
Authors:Xie, W, Lama, L, Adura, C, Glickman, J.F, Tuschl, T, Patel, D.J.
Deposit date:2018-08-09
Release date:2019-05-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.712 Å)
Cite:Human cGAS catalytic domain has an additional DNA-binding interface that enhances enzymatic activity and liquid-phase condensation.
Proc.Natl.Acad.Sci.USA, 116, 2019
6EDB
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BU of 6edb by Molmil
Crystal structure of SRY.hcGAS-21bp dsDNA complex
Descriptor: DNA (5'-D(*CP*GP*AP*TP*CP*CP*GP*GP*GP*AP*TP*CP*TP*AP*AP*AP*CP*AP*AP*TP*G)-3'), DNA (5'-D(*GP*CP*AP*TP*TP*GP*TP*TP*TP*AP*GP*AP*TP*CP*CP*CP*GP*GP*AP*TP*C)-3'), Sex-determining region Y protein,Cyclic GMP-AMP synthase, ...
Authors:Xie, W, Lama, L, Adura, C, Glickman, J.F, Tuschl, T, Patel, D.J.
Deposit date:2018-08-09
Release date:2019-05-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.209 Å)
Cite:Human cGAS catalytic domain has an additional DNA-binding interface that enhances enzymatic activity and liquid-phase condensation.
Proc.Natl.Acad.Sci.USA, 116, 2019
5IV4
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BU of 5iv4 by Molmil
Crystal structure of the human soluble adenylyl cyclase in complex with the allosteric inhibitor LRE1
Descriptor: 1,2-ETHANEDIOL, 6-chloro-N~4~-cyclopropyl-N~4~-[(thiophen-2-yl)methyl]pyrimidine-2,4-diamine, ACETATE ION, ...
Authors:Kleinboelting, S, Steegborn, C.
Deposit date:2016-03-18
Release date:2016-08-17
Last modified:2022-11-30
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Discovery of LRE1 as a specific and allosteric inhibitor of soluble adenylyl cyclase.
Nat.Chem.Biol., 12, 2016
5IV3
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BU of 5iv3 by Molmil
Crystal structure of human soluble adenylyl cyclase in complex with alpha,beta-methyleneadenosine-5'-triphosphate and the allosteric inhibitor LRE1
Descriptor: 1,2-ETHANEDIOL, 6-chloro-N~4~-cyclopropyl-N~4~-[(thiophen-2-yl)methyl]pyrimidine-2,4-diamine, ACETATE ION, ...
Authors:Kleinboelting, S, Steegborn, C.
Deposit date:2016-03-18
Release date:2016-08-17
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Discovery of LRE1 as a specific and allosteric inhibitor of soluble adenylyl cyclase.
Nat.Chem.Biol., 12, 2016
5DGN
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BU of 5dgn by Molmil
Crystal structure of human FPPS in complex with compound 13
Descriptor: 8-(naphthalen-1-yl)quinoline-2-carboxylic acid, Farnesyl pyrophosphate synthase
Authors:Rondeau, J.M, Bourgier, E, Lehmann, S.
Deposit date:2015-08-28
Release date:2015-09-30
Last modified:2015-11-04
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Discovery of Novel Allosteric Non-Bisphosphonate Inhibitors of Farnesyl Pyrophosphate Synthase by Integrated Lead Finding.
Chemmedchem, 10, 2015
5DIQ
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BU of 5diq by Molmil
Crystal structure of human FPPS in complex with salicylic acid derivative 3a
Descriptor: 2-(naphthalen-1-ylmethoxy)benzoic acid, Farnesyl pyrophosphate synthase, GLYCEROL, ...
Authors:Rondeau, J.M, Bourgier, E, Lehmann, S.
Deposit date:2015-09-01
Release date:2015-09-30
Last modified:2016-07-27
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of Novel Allosteric Non-Bisphosphonate Inhibitors of Farnesyl Pyrophosphate Synthase by Integrated Lead Finding.
Chemmedchem, 10, 2015
5DJP
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BU of 5djp by Molmil
Crystal structure of human FPPS in complex with biaryl compound 5
Descriptor: 4-(naphthalen-1-yl)-1H-indole-2-carboxylic acid, Farnesyl pyrophosphate synthase, PHOSPHATE ION
Authors:Rondeau, J.M, Bourgier, E, Lehmann, S.
Deposit date:2015-09-02
Release date:2015-09-30
Last modified:2015-11-04
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of Novel Allosteric Non-Bisphosphonate Inhibitors of Farnesyl Pyrophosphate Synthase by Integrated Lead Finding.
Chemmedchem, 10, 2015
5DJV
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BU of 5djv by Molmil
Crystal structure of human FPPS in complex with biaryl compound 8e
Descriptor: 8-(naphthalen-1-yl)-6-(1H-pyrrol-2-yl)quinoline-2-carboxylic acid, Farnesyl pyrophosphate synthase
Authors:Rondeau, J.M, Bourgier, E, Lehmann, S.
Deposit date:2015-09-02
Release date:2015-10-07
Last modified:2015-11-04
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of Novel Allosteric Non-Bisphosphonate Inhibitors of Farnesyl Pyrophosphate Synthase by Integrated Lead Finding.
Chemmedchem, 10, 2015
5DJR
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BU of 5djr by Molmil
Crystal structure of human FPPS in complex with biaryl compound 6
Descriptor: 1H,1'H-4,4'-biindole-2-carboxylic acid, Farnesyl pyrophosphate synthase, GLYCEROL, ...
Authors:Rondeau, J.M, Bourgier, E, Lehmann, S.
Deposit date:2015-09-02
Release date:2015-09-30
Last modified:2015-11-04
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of Novel Allosteric Non-Bisphosphonate Inhibitors of Farnesyl Pyrophosphate Synthase by Integrated Lead Finding.
Chemmedchem, 10, 2015
6DBP
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BU of 6dbp by Molmil
RNA-recognition motif 1 of human MSI2
Descriptor: RNA-binding protein Musashi homolog 2
Authors:Goldgur, Y, Kharas, M.G, Minuesa, G.
Deposit date:2018-05-03
Release date:2019-05-08
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.603 Å)
Cite:Small-molecule targeting of MUSASHI RNA-binding activity in acute myeloid leukemia.
Nat Commun, 10, 2019
5D0R
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BU of 5d0r by Molmil
Crystal structure of human soluble Adenylyl Cyclase with the inhibitor bithionol
Descriptor: 1,2-ETHANEDIOL, 2,2'-sulfanediylbis(4,6-dichlorophenol), ACETATE ION, ...
Authors:Kleinboelting, S, Steegborn, C.
Deposit date:2015-08-03
Release date:2016-03-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.24 Å)
Cite:Bithionol Potently Inhibits Human Soluble Adenylyl Cyclase through Binding to the Allosteric Activator Site.
J.Biol.Chem., 291, 2016
5DGS
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BU of 5dgs by Molmil
Crystal structure of human FPPS in complex with the monophosphonate compound 15
Descriptor: Farnesyl pyrophosphate synthase, {(E)-2-[6-(acetylamino)-8-(naphthalen-1-yl)quinolin-2-yl]ethenyl}phosphonic acid
Authors:Rondeau, J.M, Bourgier, E, Lehmann, S.
Deposit date:2015-08-28
Release date:2016-07-13
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:A General Strategy for Targeting Drugs to Bone.
Angew.Chem.Int.Ed.Engl., 54, 2015
5DGM
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BU of 5dgm by Molmil
Crystal structure of human FPPS in complex with monophosphonate compound 7
Descriptor: Farnesyl pyrophosphate synthase, PHOSPHATE ION, {2-[(phosphonomethyl)carbamoyl]-1H-benzo[g]indol-1-yl}acetic acid
Authors:Rondeau, J.M, Bourgier, E, Lehmann, S.
Deposit date:2015-08-28
Release date:2016-07-13
Last modified:2016-07-20
Method:X-RAY DIFFRACTION (2.86 Å)
Cite:A General Strategy for Targeting Drugs to Bone.
Angew.Chem.Int.Ed.Engl., 54, 2015
3N45
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BU of 3n45 by Molmil
Human FPPS complex with FBS_04 and zoledronic acid/MG2+
Descriptor: (2S)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid, FARNESYL PYROPHOSPHATE SYNTHASE, MAGNESIUM ION, ...
Authors:Rondeau, J.-M.
Deposit date:2010-05-21
Release date:2010-08-18
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Nat.Chem.Biol., 6, 2010
3N5H
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BU of 3n5h by Molmil
Human fpps complex with NOV_304
Descriptor: 3-(carboxymethyl)-4,7-dichloro-1H-indole-2-carboxylic acid, FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION
Authors:Rondeau, J.-M.
Deposit date:2010-05-25
Release date:2010-08-18
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Nat.Chem.Biol., 6, 2010
3N6K
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BU of 3n6k by Molmil
Human FPPS complex with NOV_823
Descriptor: 1-(carboxymethyl)-1H-benzo[g]indole-2-carboxylic acid, FARNESYL PYROPHOSPHATE SYNTHASE, PHOSPHATE ION
Authors:Rondeau, J.-M.
Deposit date:2010-05-26
Release date:2010-08-18
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Allosteric non-bisphosphonate FPPS inhibitors identified by fragment-based discovery.
Nat.Chem.Biol., 6, 2010

 

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