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PDB: 354 results

5IVH
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The alpha-esterase-7 carboxylesterase, E3, from the blowfly Lucilia cuprina: apo-enzyme ensemble refinement
Descriptor: Carboxylic ester hydrolase
Authors:Correy, G.J, Jackson, C.J.
Deposit date:2016-03-20
Release date:2016-06-22
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Mapping the Accessible Conformational Landscape of an Insect Carboxylesterase Using Conformational Ensemble Analysis and Kinetic Crystallography.
Structure, 24, 2016
8ERS
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BU of 8ers by Molmil
PanDDA analysis -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z4718398507 - (R,S) isomer
Descriptor: (1R,2S)-1-[(4-amino-2-hydroxybenzoyl)oxy]-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-10-12
Release date:2022-11-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.05 Å)
Cite:Ligand screen against SARS-CoV-2 NSP3 macrodomain
To be published
5IVD
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BU of 5ivd by Molmil
The alpha-esterase-7 carboxylesterase, E3, from the blowfly Lucilia cuprina: apo-enzyme qFit multi-conformer model
Descriptor: Carboxylic ester hydrolase
Authors:Correy, G.J, Jackson, C.J.
Deposit date:2016-03-20
Release date:2016-06-15
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Mapping the Accessible Conformational Landscape of an Insect Carboxylesterase Using Conformational Ensemble Analysis and Kinetic Crystallography.
Structure, 24, 2016
7KR0
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BU of 7kr0 by Molmil
Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, 100 K)
Descriptor: Non-structural protein 3
Authors:Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S.
Deposit date:2020-11-18
Release date:2020-12-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (0.77 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
7KR1
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BU of 7kr1 by Molmil
Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, 310 K)
Descriptor: Non-structural protein 3
Authors:Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S.
Deposit date:2020-11-18
Release date:2020-12-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
5CH3
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BU of 5ch3 by Molmil
E3 alpha-esterase-7 carboxylesterase
Descriptor: Carboxylic ester hydrolase
Authors:Correy, G, Mabbitt, P, Jackson, C.J.
Deposit date:2015-07-10
Release date:2016-06-15
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Mapping the Accessible Conformational Landscape of an Insect Carboxylesterase Using Conformational Ensemble Analysis and Kinetic Crystallography.
Structure, 24, 2016
5CH5
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BU of 5ch5 by Molmil
E3 alpha-esterase-7 carboxylesterase
Descriptor: Carboxylic ester hydrolase, DIETHYL HYDROGEN PHOSPHATE
Authors:Correy, G, Mabbitt, P, Jackson, C.J.
Deposit date:2015-07-10
Release date:2016-06-15
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Mapping the Accessible Conformational Landscape of an Insect Carboxylesterase Using Conformational Ensemble Analysis and Kinetic Crystallography.
Structure, 24, 2016
8SH8
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BU of 8sh8 by Molmil
Crystal structure of SARS-CoV-2 NSP3 macrodomain Asn40Asp mutant in complex with ADP-ribose (P43 crystal form)
Descriptor: Papain-like protease nsp3, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2023-04-13
Release date:2024-05-01
Method:X-RAY DIFFRACTION (0.9 Å)
Cite:Crystal structure of SARS-CoV-2 NSP3 macrodomain Asn40Asp mutant in complex with ADP-ribose (P43 crystal form)
To Be Published
8SH6
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BU of 8sh6 by Molmil
Crystal structure of SARS-CoV-2 NSP3 macrodomain Asn40Asp mutant (P43 crystal form)
Descriptor: Papain-like protease nsp3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2023-04-13
Release date:2024-05-01
Method:X-RAY DIFFRACTION (0.9 Å)
Cite:Crystal structure of SARS-CoV-2 NSP3 macrodomain Asn40Asp mutant (P43 crystal form)
To Be Published
5IVK
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BU of 5ivk by Molmil
The alpha-esterase-7 carboxylesterase, E3, from the blowfly Lucilia cuprina: phosphorylated-enzyme ensemble refinement
Descriptor: Carboxylic ester hydrolase, DIETHYL HYDROGEN PHOSPHATE
Authors:Correy, G.J, Jackson, C.J.
Deposit date:2016-03-21
Release date:2016-06-22
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Mapping the Accessible Conformational Landscape of an Insect Carboxylesterase Using Conformational Ensemble Analysis and Kinetic Crystallography.
Structure, 24, 2016
5IVI
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BU of 5ivi by Molmil
The alpha-esterase-7 carboxylesterase, E3, from the blowfly Lucilia cuprina: phosphorylated enzyme qFit multi-conformer model
Descriptor: Carboxylic ester hydrolase, DIETHYL HYDROGEN PHOSPHATE
Authors:Correy, G.J, Jackson, C.J.
Deposit date:2016-03-20
Release date:2016-06-15
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Mapping the Accessible Conformational Landscape of an Insect Carboxylesterase Using Conformational Ensemble Analysis and Kinetic Crystallography.
Structure, 24, 2016
5C8V
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BU of 5c8v by Molmil
Lucilia cuprina alpha esterase 7: Gly137Asp
Descriptor: Carboxylic ester hydrolase
Authors:Correy, G.J, Mabbitt, P.D, Jackson, C.J.
Deposit date:2015-06-26
Release date:2016-03-09
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Conformational Disorganization within the Active Site of a Recently Evolved Organophosphate Hydrolase Limits Its Catalytic Efficiency.
Biochemistry, 55, 2016
5TYO
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BU of 5tyo by Molmil
alpha-esterase-7 in complex with [3-(benzyloxy)-4-methylphenyl]borinic acid
Descriptor: Carboxylic ester hydrolase, [3-(benzyloxy)-4-methylphenyl]borinic acid
Authors:Correy, G.J, Jackson, C.J.
Deposit date:2016-11-21
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Overcoming insecticide resistance through computational inhibitor design.
Proc.Natl.Acad.Sci.USA, 116, 2019
5TYN
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BU of 5tyn by Molmil
alpha-esterase-7 in complex with [3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic acid
Descriptor: Carboxylic ester hydrolase, [3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic acid
Authors:Correy, G.J, Jackson, C.J.
Deposit date:2016-11-21
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.531 Å)
Cite:Overcoming insecticide resistance through computational inhibitor design.
Proc.Natl.Acad.Sci.USA, 116, 2019
5TYL
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BU of 5tyl by Molmil
alpha-esterase-7 in complex with naphthalen-2-ylboronic acid
Descriptor: Carboxylic ester hydrolase, naphthalen-2-ylboronic acid
Authors:Correy, G.J, Jackson, C.J.
Deposit date:2016-11-21
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Overcoming insecticide resistance through computational inhibitor design.
Proc.Natl.Acad.Sci.USA, 116, 2019
5TYJ
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BU of 5tyj by Molmil
alpha-esterase-7 in complex with (3-bromo-5-phenoxylphenyl)boronic acid
Descriptor: (3-bromo-5-phenoxyphenyl)boronic acid, Carboxylic ester hydrolase
Authors:Correy, G.J, Jackson, C.J.
Deposit date:2016-11-20
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Overcoming insecticide resistance through computational inhibitor design.
Proc.Natl.Acad.Sci.USA, 116, 2019
7TWN
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BU of 7twn by Molmil
Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 5 (P43 crystal form)
Descriptor: 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, CITRIC ACID, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-02-07
Release date:2022-02-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (0.9 Å)
Cite:The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature.
Sci Adv, 8, 2022
7KQP
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BU of 7kqp by Molmil
Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ADP-ribose (P43 crystal form)
Descriptor: Non-structural protein 3, [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE
Authors:Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S.
Deposit date:2020-11-17
Release date:2020-12-09
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (0.88 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
7KQW
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BU of 7kqw by Molmil
Crystal structure of SARS-CoV-2 NSP3 macrodomain (C2 crystal form, methylated)
Descriptor: Non-structural protein 3
Authors:Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S.
Deposit date:2020-11-17
Release date:2020-12-09
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (0.93 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
7KQO
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BU of 7kqo by Molmil
Crystal structure of SARS-CoV-2 NSP3 macrodomain (P43 crystal form)
Descriptor: Non-structural protein 3
Authors:Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S.
Deposit date:2020-11-17
Release date:2020-12-09
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (0.85 Å)
Cite:Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
7TWR
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BU of 7twr by Molmil
Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 8 (P43 crystal form)
Descriptor: ACETATE ION, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-02-07
Release date:2022-02-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (0.9 Å)
Cite:The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature.
Sci Adv, 8, 2022
7TWP
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BU of 7twp by Molmil
Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 7 (P43 crystal form)
Descriptor: ACETATE ION, Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-02-07
Release date:2022-02-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (0.9 Å)
Cite:The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature.
Sci Adv, 8, 2022
7TWF
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BU of 7twf by Molmil
Crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form, 73 kGy)
Descriptor: Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-02-07
Release date:2022-02-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature.
Sci Adv, 8, 2022
7TWQ
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BU of 7twq by Molmil
Crystal structure of SARS-CoV-2 NSP3 macrodomain at pH 9 (P43 crystal form)
Descriptor: Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-02-07
Release date:2022-02-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (0.9 Å)
Cite:The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature.
Sci Adv, 8, 2022
7TWI
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BU of 7twi by Molmil
Crystal structure of SARS-CoV-2 NSP3 macrodomain at 293 K (P43 crystal form, 539 kGy)
Descriptor: Non-structural protein 3
Authors:Correy, G.J, Fraser, J.S.
Deposit date:2022-02-07
Release date:2022-02-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature.
Sci Adv, 8, 2022

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