4P61
 
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4DEL
 | | Active site loop dynamics of a class IIa fructose 1,6-bisphosphate aldolase from M. tuberculosis | | Descriptor: | ACETATE ION, Fructose-bisphosphate aldolase, HEXAETHYLENE GLYCOL, ... | | Authors: | Pegan, S.D, Mesecar, A.D. | | Deposit date: | 2012-01-20 | | Release date: | 2013-01-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Active site loop dynamics of a class IIa fructose 1,6-bisphosphate aldolase from Mycobacterium tuberculosis.
Biochemistry, 52, 2013
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3OX3
 | | X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, N-[2-(2-methoxy-1H-dipyrido[2,3-a:3',2'-e]pyrrolizin-11-yl)ethyl]furan-2-carboxamide, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Pegan, S.D, Sturdy, M, Ferry, G, Delagrange, P, Boutin, J.A, Mesecar, A.D. | | Deposit date: | 2010-09-21 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Protein Sci., 20, 2011
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3OVM
 | | X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ZINC ION, ... | | Authors: | Pegan, S.D, Sturdy, M, Ferry, G, Delagrange, P, Boutin, J.A. | | Deposit date: | 2010-09-16 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Protein Sci., 20, 2011
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3OX1
 | | X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, N-{2-[7-(methylsulfamoyl)naphthalen-1-yl]ethyl}acetamide, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Pegan, S.D, Sturdy, M, Ferry, G, Delagrange, P, Boutin, J.A, Mesecar, A.D. | | Deposit date: | 2010-09-21 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Protein Sci., 20, 2011
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3OWH
 | | X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ZINC ION, ... | | Authors: | Pegan, S.D, Sturdy, M, Mesecar, A.D. | | Deposit date: | 2010-09-18 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Protein Sci., 20, 2011
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3OWX
 | | X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values | | Descriptor: | 2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Pegan, S.D, Sturdy, M, Ferry, G, Delagrange, P, Boutin, J.A, Mesecar, A.D. | | Deposit date: | 2010-09-20 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Protein Sci., 20, 2011
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3OX2
 | | X-ray Structural study of quinone reductase II inhibition by compounds with micromolar to nanomolar range IC50 values | | Descriptor: | 2-hydroxy-8,9-dimethoxy-6H-isoindolo[2,1-a]indol-6-one, FLAVIN-ADENINE DINUCLEOTIDE, Ribosyldihydronicotinamide dehydrogenase [quinone], ... | | Authors: | Pegan, S.D, Sturdy, M, Mesecar, A.D. | | Deposit date: | 2010-09-21 | | Release date: | 2011-05-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | X-ray structural studies of quinone reductase 2 nanomolar range inhibitors.
Protein Sci., 20, 2011
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8GH7
 | | 142D6 bound to BIR3-XIAP | | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, BIR3 inhibitor MAA-CHG-PRO-ZHW, E3 ubiquitin-protein ligase XIAP, ... | | Authors: | Garza-Granados, A, McGuire, J, Baggio, C, Pellecchia, M, Pegan, S.D. | | Deposit date: | 2023-03-09 | | Release date: | 2023-07-05 | | Last modified: | 2023-07-12 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Characterization of a Potent and Orally Bioavailable Lys-Covalent Inhibitor of Apoptosis Protein (IAP) Antagonist.
J.Med.Chem., 66, 2023
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4TO8
 | | Methicillin-Resistant Staphylococcus Aureus Class IIb Fructose 1,6-Bisphosphate Aldolase | | Descriptor: | CITRATE ANION, Fructose-1,6-bisphosphate aldolase, class II, ... | | Authors: | Capodagli, G.C, Pegan, S.D. | | Deposit date: | 2014-06-05 | | Release date: | 2014-11-26 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural and Functional Characterization of Methicillin-Resistant Staphylococcus aureus's Class IIb Fructose 1,6-Bisphosphate Aldolase.
Biochemistry, 53, 2014
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3MB2
 | | Kinetic and Structural Characterization of a Heterohexamer 4-Oxalocrotonate Tautomerase from Chloroflexus aurantiacus J-10-fl: Implications for Functional and Structural Diversity in the Tautomerase Superfamily | | Descriptor: | 4-oxalocrotonate tautomerase family enzyme - alpha subunit, 4-oxalocrotonate tautomerase family enzyme - beta subunit, SULFATE ION | | Authors: | Burks, E.A, Fleming, C.D, Mesecar, A.D, Whitman, C.P, Pegan, S.D. | | Deposit date: | 2010-03-24 | | Release date: | 2010-06-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Kinetic and structural characterization of a heterohexamer 4-oxalocrotonate tautomerase from Chloroflexus aurantiacus J-10-fl: implications for functional and structural diversity in the tautomerase superfamily
Biochemistry, 49, 2010
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5JZE
 | | Erve virus viral OTU domain protease in complex with mouse ISG15 | | Descriptor: | CITRATE ANION, RNA-dependent RNA polymerase, Ubiquitin-like protein ISG15, ... | | Authors: | Deaton, M.K, Dzimianski, J.V, Pegan, S.D. | | Deposit date: | 2016-05-16 | | Release date: | 2016-10-19 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Biochemical and Structural Insights into the Preference of Nairoviral DeISGylases for Interferon-Stimulated Gene Product 15 Originating from Certain Species.
J.Virol., 90, 2016
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4HXD
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7SBI
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7SKQ
 | | BtSCoV-Rf1.2004 Papain-Like protease bound to the non-covalent inhibitor GRL-0617 | | Descriptor: | 3C-like proteinase, 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide, ZINC ION | | Authors: | Freitas, B, Durie, I, Shepard, J, O'Boyle, B, Enos, S, Pegan, S.D. | | Deposit date: | 2021-10-21 | | Release date: | 2022-03-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.16 Å) | | Cite: | Exploring Noncovalent Protease Inhibitors for the Treatment of Severe Acute Respiratory Syndrome and Severe Acute Respiratory Syndrome-Like Coronaviruses.
Acs Infect Dis., 8, 2022
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7SKR
 | | BtSCoV-Rf1.2004 Papain-Like protease bound to the non-covalent inhibitor 37 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(2-methoxypyridin-4-yl)methyl]-2-[(1R)-1-(naphthalen-1-yl)ethyl]-2-azaspiro[3.3]heptane-6-carboxamide, ... | | Authors: | Durie, I, Shepard, J, Freitas, B, O'Boyle, B, Enos, S, Pegan, S.D. | | Deposit date: | 2021-10-21 | | Release date: | 2022-03-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Exploring Noncovalent Protease Inhibitors for the Treatment of Severe Acute Respiratory Syndrome and Severe Acute Respiratory Syndrome-Like Coronaviruses.
Acs Infect Dis., 8, 2022
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5W8T
 | | Crystal structure of MERS-CoV papain-like protease in complex with the C-terminal domain of human ISG15 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ORF1ab, Ubiquitin-like protein ISG15, ... | | Authors: | Daczkowski, C.M, Goodwin, O.Y, Dzimianski, J.V, Farhat, J.J, Pegan, S.D. | | Deposit date: | 2017-06-22 | | Release date: | 2017-09-27 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.758 Å) | | Cite: | Structurally Guided Removal of DeISGylase Biochemical Activity from Papain-Like Protease Originating from Middle East Respiratory Syndrome Coronavirus.
J. Virol., 91, 2017
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5W8U
 | | Crystal structure of MERS-CoV papain-like protease in complex with the C-terminal domain of human ISG15 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ORF1ab, Ubiquitin-like protein ISG15, ... | | Authors: | Daczkowski, C.M, Goodwin, O.Y, Dzimianski, J.D, Pegan, S.D. | | Deposit date: | 2017-06-22 | | Release date: | 2017-09-27 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.411 Å) | | Cite: | Structurally Guided Removal of DeISGylase Biochemical Activity from Papain-Like Protease Originating from Middle East Respiratory Syndrome Coronavirus.
J. Virol., 91, 2017
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8DCY
 | | CCHFV GP38 Hoti/Kosovo bound with 13G8 Fab | | Descriptor: | 13G8 Heavy Chain, 13G8 Light Chain, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Durie, I.A, Bergeron, E, Pegan, S.D, McGuire, J. | | Deposit date: | 2022-06-17 | | Release date: | 2022-12-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.62 Å) | | Cite: | Structural characterization of protective non-neutralizing antibodies targeting Crimean-Congo hemorrhagic fever virus.
Nat Commun, 13, 2022
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8DC5
 | | CCHFV GP38 Hoti/Kosovo | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Envelopment polyprotein, IODIDE ION | | Authors: | Durie, I.A, Bergeron, E, Pegan, S.D, McGuire, J. | | Deposit date: | 2022-06-15 | | Release date: | 2022-12-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.21 Å) | | Cite: | Structural characterization of protective non-neutralizing antibodies targeting Crimean-Congo hemorrhagic fever virus.
Nat Commun, 13, 2022
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8DDK
 | | CCHFV GP38 Hoti/Kosovo bound with CC5_17 | | Descriptor: | Envelopment polyprotein, Heavy Chain CC5-17, Light Chain CC5_17, ... | | Authors: | Durie, I.A, Bergeron, E, Pegan, S.D, McGuire, J. | | Deposit date: | 2022-06-18 | | Release date: | 2022-12-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.86 Å) | | Cite: | Structural characterization of protective non-neutralizing antibodies targeting Crimean-Congo hemorrhagic fever virus.
Nat Commun, 13, 2022
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6OAR
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4LV4
 | | A noncompetitive inhibitor for M. tuberculosis's class IIa fructose 1,6-bisphosphate aldolase | | Descriptor: | 8-hydroxyquinoline-2-carboxylic acid, ACETATE ION, Fructose-bisphosphate aldolase, ... | | Authors: | Capodagli, G.C, Pegan, S.D. | | Deposit date: | 2013-07-25 | | Release date: | 2014-01-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | A Noncompetitive Inhibitor for Mycobacterium tuberculosis's Class IIa Fructose 1,6-Bisphosphate Aldolase.
Biochemistry, 53, 2014
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6OAT
 | | Structure of the Ganjam virus OTU bound to sheep ISG15 | | Descriptor: | Interferon stimulated gene 17, RNA-dependent RNA polymerase, prop-2-en-1-amine | | Authors: | Dzimianski, J.V, Williams, I.L, Pegan, S.D. | | Deposit date: | 2019-03-18 | | Release date: | 2020-01-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.17 Å) | | Cite: | Determining the molecular drivers of species-specific interferon-stimulated gene product 15 interactions with nairovirus ovarian tumor domain proteases.
Plos One, 14, 2019
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4ZWO
 | | Crystal structure of organophosphate anhydrolase/prolidase mutant Y212F | | Descriptor: | GLYCEROL, GLYCOLIC ACID, MANGANESE (II) ION, ... | | Authors: | Daczkowski, C.M, Pegan, S.D, Harvey, S.P. | | Deposit date: | 2015-05-19 | | Release date: | 2015-10-14 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.141 Å) | | Cite: | Engineering the Organophosphorus Acid Anhydrolase Enzyme for Increased Catalytic Efficiency and Broadened Stereospecificity on Russian VX.
Biochemistry, 54, 2015
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