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PDB: 22 results
2N3H
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BU of 2n3h by Molmil
Solution structure of DRB4 dsRBD2 (viz. DRB4(81-151))
Descriptor: Double-stranded RNA-binding protein 4
Authors:Deshmukh, M, Chiliveri, S.
Deposit date:2015-05-29
Release date:2016-09-07
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:DRB4 dsRBD1 drives dsRNA recognition in Arabidopsis thaliana tasi/siRNA pathway.
Nucleic Acids Res., 45, 2017
2N3G
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BU of 2n3g by Molmil
Solution structure of DRB4 dsRBD1 (viz. DRB4(1-72))
Descriptor: Double-stranded RNA-binding protein 4
Authors:Deshmukh, M, Chiliveri, S.
Deposit date:2015-05-29
Release date:2016-09-07
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:DRB4 dsRBD1 drives dsRNA recognition in Arabidopsis thaliana tasi/siRNA pathway.
Nucleic Acids Res., 45, 2017
2MYI
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BU of 2myi by Molmil
Solution Structure of Crc from P. syringae Lz4W
Descriptor: Exodeoxyribonuclease III
Authors:Deshmukh, M.V, Sharma, R.
Deposit date:2015-01-25
Release date:2016-01-27
Last modified:2023-07-19
Method:SOLUTION NMR
Cite:Crc of Pseudomonas syringae Lz4W utilizes the dominant RNA binding site for mutually exclusive interactions with Hfq:mRNA and CrcY/Z RNA
J.Magn.Reson., 10-11, 2022
7L12
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BU of 7l12 by Molmil
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 14
Descriptor: (5S)-5-{3-[3-(benzyloxy)-5-chlorophenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}pyrimidine-2,4(3H,5H)-dione, 3C-like proteinase
Authors:Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S.
Deposit date:2020-12-14
Release date:2021-03-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
7L14
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BU of 7l14 by Molmil
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 26
Descriptor: 2-{3-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}benzonitrile, 3C-like proteinase
Authors:Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S.
Deposit date:2020-12-14
Release date:2021-03-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
7L13
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BU of 7l13 by Molmil
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 21
Descriptor: (5S)-5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(3H,5H)-dione, 3C-like proteinase
Authors:Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S.
Deposit date:2020-12-14
Release date:2021-03-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
7L10
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BU of 7l10 by Molmil
CRYSTAL STRUCTURE OF THE SARS-COV-2 (2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 4
Descriptor: 2-[3-(3,5-dichlorophenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile, 3C-like proteinase
Authors:Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S.
Deposit date:2020-12-13
Release date:2021-03-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
7L11
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BU of 7l11 by Molmil
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 5
Descriptor: 2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile, 3C-like proteinase
Authors:Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S.
Deposit date:2020-12-14
Release date:2021-03-03
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
2LTS
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BU of 2lts by Molmil
Solution structure of RDE-4(150-235)
Descriptor: Protein RDE-4
Authors:Deshmukh, M, Chiliveri, S.
Deposit date:2012-05-31
Release date:2013-12-04
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Structure of RDE-4 dsRBDs and mutational studies provide insights into dsRNA recognition in the Caenorhabditis elegans RNAi pathway.
Biochem.J., 458, 2014
2LTR
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BU of 2ltr by Molmil
Solution structure of RDE-4(32-136)
Descriptor: Protein RDE-4
Authors:Deshmukh, M, Chiliveri, S.
Deposit date:2012-05-31
Release date:2013-12-04
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Structure of RDE-4 dsRBDs and mutational studies provide insights into dsRNA recognition in the Caenorhabditis elegans RNAi pathway.
Biochem.J., 458, 2014
2JVB
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BU of 2jvb by Molmil
Solution Structure of Catalytic Domain of yDcp2
Descriptor: mRNA-decapping enzyme subunit 2
Authors:Deshmukh, M, Gross, J.
Deposit date:2007-09-16
Release date:2008-03-04
Last modified:2022-03-16
Method:SOLUTION NMR
Cite:mRNA Decapping Is Promoted by an RNA-Binding Channel in Dcp2.
Mol.Cell, 29, 2008
7M8M
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BU of 7m8m by Molmil
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 11
Descriptor: 3C-like proteinase, 5-[3-(3-chloro-5-propoxyphenyl)-2-oxo-2H-[1,3'-bipyridin]-5-yl]pyrimidine-2,4(1H,3H)-dione
Authors:Deshmukh, M.G, Zhang, C.H, Jorgensen, W.L, Anderson, K.S.
Deposit date:2021-03-30
Release date:2021-06-30
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
7M8P
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BU of 7m8p by Molmil
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 23
Descriptor: 3C-like proteinase, 5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
Authors:Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S.
Deposit date:2021-03-30
Release date:2021-06-30
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
7M90
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BU of 7m90 by Molmil
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 50
Descriptor: 3C-like proteinase, 5-(3-{3-chloro-5-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
Authors:Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S.
Deposit date:2021-03-30
Release date:2021-06-30
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
7M8O
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BU of 7m8o by Molmil
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 19
Descriptor: 3C-like proteinase, 5-(3-{3-chloro-5-[(3-fluorophenyl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
Authors:Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S.
Deposit date:2021-03-30
Release date:2021-06-30
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.44 Å)
Cite:Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
7M91
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BU of 7m91 by Molmil
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 25
Descriptor: 3C-like proteinase, 5-{3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione
Authors:Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S.
Deposit date:2021-03-30
Release date:2021-06-30
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
7M8Y
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BU of 7m8y by Molmil
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 15
Descriptor: 3C-like proteinase, 5-{3-[3-chloro-5-(2-phenylethoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione
Authors:Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S.
Deposit date:2021-03-30
Release date:2021-06-30
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
7M8X
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BU of 7m8x by Molmil
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 6
Descriptor: 2-{3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}benzonitrile, 3C-like proteinase
Authors:Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S.
Deposit date:2021-03-30
Release date:2021-06-30
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
7M8Z
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BU of 7m8z by Molmil
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 29
Descriptor: 3C-like proteinase, 5-{3-[3-chloro-5-(3-hydroxy-3-methylbutoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione
Authors:Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S.
Deposit date:2021-03-30
Release date:2021-06-30
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
7M8N
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BU of 7m8n by Molmil
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 16
Descriptor: 3C-like proteinase, 5-(3-{3-chloro-5-[(2-methylphenyl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
Authors:Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S.
Deposit date:2021-03-30
Release date:2021-06-30
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease.
Structure, 29, 2021
2N3F
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BU of 2n3f by Molmil
Solution structure of both dsRBDs of DRB4 along with linker (viz. DRB4(1-153))
Descriptor: Double-stranded RNA-binding protein 4
Authors:Deshmukh, M, Chiliveri, S.
Deposit date:2015-05-29
Release date:2016-09-07
Last modified:2024-05-01
Method:SOLUTION NMR
Cite:DRB4 dsRBD1 drives dsRNA recognition in Arabidopsis thaliana tasi/siRNA pathway.
Nucleic Acids Res., 45, 2017
7N44
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BU of 7n44 by Molmil
Crystal structure of the SARS-CoV-2 (2019-NCoV) main protease in complex with 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione (compound 13)
Descriptor: 3C-like proteinase, 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
Authors:Reilly, R.A, Zhang, C.H, Deshmukh, M.G, Ippolito, J.A, Hollander, K, Jorgensen, W.L, Anderson, K.S.
Deposit date:2021-06-03
Release date:2021-07-21
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Optimization of Triarylpyridinone Inhibitors of the Main Protease of SARS-CoV-2 to Low-Nanomolar Antiviral Potency.
Acs Med.Chem.Lett., 12, 2021

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