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6O8C
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BU of 6o8c by Molmil
Crystal structure of STING CTT in complex with TBK1
Descriptor: N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide, Serine/threonine-protein kinase TBK1, Stimulator of interferon genes protein
Authors:Li, P, Zhao, B, Du, F.
Deposit date:2019-03-09
Release date:2019-05-22
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.17 Å)
Cite:A conserved PLPLRT/SD motif of STING mediates the recruitment and activation of TBK1.
Nature, 569, 2019
6O8B
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BU of 6o8b by Molmil
Crystal structure of STING CTD in complex with TBK1
Descriptor: N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide, Serine/threonine-protein kinase TBK1, Stimulator of interferon genes protein
Authors:Li, P, Zhao, B, Du, F.
Deposit date:2019-03-09
Release date:2019-05-22
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:A conserved PLPLRT/SD motif of STING mediates the recruitment and activation of TBK1.
Nature, 569, 2019
5U0C
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BU of 5u0c by Molmil
Structure of Zika virus NS5 RNA polymerase domain
Descriptor: NS5 RNA polymerase domain, ZINC ION
Authors:Zhao, B, Du, F.
Deposit date:2016-11-23
Release date:2017-03-29
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure and function of the Zika virus full-length NS5 protein.
Nat Commun, 8, 2017
5U0B
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BU of 5u0b by Molmil
Structure of full-length Zika virus NS5
Descriptor: Genome polyprotein, S-ADENOSYL-L-HOMOCYSTEINE, SULFATE ION, ...
Authors:Zhao, B, Du, F.
Deposit date:2016-11-23
Release date:2017-03-29
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure and function of the Zika virus full-length NS5 protein.
Nat Commun, 8, 2017
8DT3
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BU of 8dt3 by Molmil
Cryo-EM structure of spike binding to Fab of neutralizing antibody (locally refined)
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain Fab of SW186, Light chain Fab of SW186, ...
Authors:Sun, P.C, Fang, Y, Bai, X.C, Chen, Z.J.
Deposit date:2022-07-25
Release date:2022-08-03
Last modified:2022-11-09
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:An antibody that neutralizes SARS-CoV-1 and SARS-CoV-2 by binding to a conserved spike epitope outside the receptor binding motif.
Sci Immunol, 7, 2022
5JEK
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BU of 5jek by Molmil
Phosphorylated MAVS in complex with IRF-3
Descriptor: Interferon regulatory factor 3, MAVS peptide
Authors:Zhao, B, Li, P.
Deposit date:2016-04-18
Release date:2016-06-15
Last modified:2016-06-29
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural basis for concerted recruitment and activation of IRF-3 by innate immune adaptor proteins.
Proc.Natl.Acad.Sci.USA, 113, 2016
5JEM
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BU of 5jem by Molmil
Complex of IRF-3 with CBP
Descriptor: CREB-binding protein, Interferon regulatory factor 3
Authors:Zhao, B, Li, P.
Deposit date:2016-04-18
Release date:2016-06-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural basis for concerted recruitment and activation of IRF-3 by innate immune adaptor proteins.
Proc.Natl.Acad.Sci.USA, 113, 2016
5JER
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BU of 5jer by Molmil
Structure of Rotavirus NSP1 bound to IRF-3
Descriptor: Interferon regulatory factor 3, Rotavirus NSP1 peptide
Authors:Zhao, B, Li, P.
Deposit date:2016-04-18
Release date:2016-06-15
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.913 Å)
Cite:Structural basis for concerted recruitment and activation of IRF-3 by innate immune adaptor proteins.
Proc.Natl.Acad.Sci.USA, 113, 2016
5JEJ
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BU of 5jej by Molmil
Phosphorylated STING in complex with IRF-3 CTD
Descriptor: Interferon regulatory factor 3, Stimulator of interferon genes protein
Authors:Li, P, Shu, C.
Deposit date:2016-04-18
Release date:2016-06-15
Last modified:2016-06-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural basis for concerted recruitment and activation of IRF-3 by innate immune adaptor proteins.
Proc.Natl.Acad.Sci.USA, 113, 2016
5JEL
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BU of 5jel by Molmil
Phosphorylated TRIF in complex with IRF-3
Descriptor: Interferon regulatory factor 3, Phosphorylated TRIF peptide
Authors:Zhao, B, Li, P.
Deposit date:2016-04-18
Release date:2016-06-15
Last modified:2016-06-29
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural basis for concerted recruitment and activation of IRF-3 by innate immune adaptor proteins.
Proc.Natl.Acad.Sci.USA, 113, 2016
5JEO
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BU of 5jeo by Molmil
Phosphorylated Rotavirus NSP1 in complex with IRF-3
Descriptor: Interferon regulatory factor 3, PHOSPHATE ION, Rotavirus NSP1 peptide
Authors:Zhao, B, Li, P.
Deposit date:2016-04-18
Release date:2016-06-15
Last modified:2016-06-29
Method:X-RAY DIFFRACTION (1.719 Å)
Cite:Structural basis for concerted recruitment and activation of IRF-3 by innate immune adaptor proteins.
Proc.Natl.Acad.Sci.USA, 113, 2016
4O67
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BU of 4o67 by Molmil
Human cyclic GMP-AMP synthase (cGAS) in complex with GAMP
Descriptor: Cyclic GMP-AMP synthase, ZINC ION, cGAMP
Authors:Zhang, X, Chen, Z, Zhang, X.W, Chen, Z.J.
Deposit date:2013-12-20
Release date:2014-02-05
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.444 Å)
Cite:The Cytosolic DNA Sensor cGAS Forms an Oligomeric Complex with DNA and Undergoes Switch-like Conformational Changes in the Activation Loop.
Cell Rep, 6, 2014
4O68
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BU of 4o68 by Molmil
Structure of human cyclic GMP-AMP synthase (cGAS)
Descriptor: Cyclic GMP-AMP synthase, ZINC ION
Authors:Zhang, X, Chen, Z, Zhang, X.W, Chen, Z.J.
Deposit date:2013-12-20
Release date:2014-02-05
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.436 Å)
Cite:The Cytosolic DNA Sensor cGAS Forms an Oligomeric Complex with DNA and Undergoes Switch-like Conformational Changes in the Activation Loop.
Cell Rep, 6, 2014
4O69
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BU of 4o69 by Molmil
Human cyclic GMP-AMP synthase (cGAS) in complex with sulfate ion
Descriptor: Cyclic GMP-AMP synthase, SULFATE ION, ZINC ION
Authors:Zhang, X, Chen, Z, Zhang, X.W, Chen, Z.J.
Deposit date:2013-12-20
Release date:2014-02-05
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.252 Å)
Cite:The Cytosolic DNA Sensor cGAS Forms an Oligomeric Complex with DNA and Undergoes Switch-like Conformational Changes in the Activation Loop.
Cell Rep, 6, 2014
4O6A
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BU of 4o6a by Molmil
Mouse cyclic GMP-AMP synthase (cGAS) in complex with DNA
Descriptor: Cyclic GMP-AMP synthase, DNA1, DNA2, ...
Authors:Zhang, X, Chen, Z, Zhang, X.W, Chen, Z.J.
Deposit date:2013-12-20
Release date:2014-02-05
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.859 Å)
Cite:The Cytosolic DNA Sensor cGAS Forms an Oligomeric Complex with DNA and Undergoes Switch-like Conformational Changes in the Activation Loop.
Cell Rep, 6, 2014
7V17
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BU of 7v17 by Molmil
Factor XIa in Complex with Compound 2k
Descriptor: 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain
Authors:Shaffer, P.L, Milligan, C.M, Cedervall, P.
Deposit date:2022-05-11
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.522 Å)
Cite:Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V18
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BU of 7v18 by Molmil
Factor XIa in Complex with Compound 3f
Descriptor: 2-[(1~{R})-3-[bis(fluoranyl)methoxy]-1-[4-(3-methyl-1,2,3-triazol-4-yl)pyrazol-1-yl]propyl]-5-[3-chloranyl-6-(4-chloranyl-1,2,3-triazol-1-yl)-2-fluoranyl-phenyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain
Authors:Shaffer, P.L, Milligan, C.M.
Deposit date:2022-05-11
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.732 Å)
Cite:Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V15
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BU of 7v15 by Molmil
Factor XIa in Complex with Compound 2i
Descriptor: 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole, CITRIC ACID, Coagulation factor XIa light chain
Authors:Shaffer, P.L, Cedervall, P, Milligan, C.M.
Deposit date:2022-05-11
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.679 Å)
Cite:Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V12
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BU of 7v12 by Molmil
Factor XIa in Complex with Compound 2f
Descriptor: 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-fluoranyl-pyridin-2-amine, CITRIC ACID, Coagulation factor XIa light chain
Authors:Shaffer, P.L, Spurlino, J, Milligan, C.M.
Deposit date:2022-05-11
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.631 Å)
Cite:Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V14
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BU of 7v14 by Molmil
Factor XIa in Complex with Compound 2h
Descriptor: 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-1,3-thiazole, CITRIC ACID, Coagulation factor XIa light chain
Authors:Shaffer, P.L, Cedervall, P, Milligan, C.M.
Deposit date:2022-05-11
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.697 Å)
Cite:Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V0Z
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BU of 7v0z by Molmil
Factor XIa in Complex with Compound 2a
Descriptor: Coagulation factor XIa light chain, methyl ~{N}-[4-[1-[(1~{R})-1-[5-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate
Authors:Shaffer, P.L, Spurlino, J, Milligan, C.M.
Deposit date:2022-05-11
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V10
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BU of 7v10 by Molmil
Factor XIa in Complex with Compound 2d
Descriptor: CITRIC ACID, Coagulation factor XIa light chain, methyl ~{N}-[4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate
Authors:Shaffer, P.L, Spurlino, J, Milligan, C.M.
Deposit date:2022-05-11
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.798 Å)
Cite:Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V16
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BU of 7v16 by Molmil
Factor XIa in Complex with Compound 2j
Descriptor: 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(2-methylpyrazol-3-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain
Authors:Shaffer, P.L, Milligan, C.M.
Deposit date:2022-05-11
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.505 Å)
Cite:Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V13
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BU of 7v13 by Molmil
Factor XIa in Complex with Compound 2g
Descriptor: 3-chloranyl-4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-5-fluoranyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain
Authors:Shaffer, P.L, Milligan, C.M, Cedervall, P.
Deposit date:2022-05-11
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.589 Å)
Cite:Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022
7V11
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BU of 7v11 by Molmil
Factor XIa in Complex with Compound 2e
Descriptor: 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-methyl-pyridin-2-amine, CITRIC ACID, Coagulation factor XIa light chain
Authors:Shaffer, P.L, Milligan, C.M.
Deposit date:2022-05-11
Release date:2022-08-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.472 Å)
Cite:Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions.
J.Med.Chem., 65, 2022

 

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