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1PB1
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BU of 1pb1 by Molmil
A four location model to explain the stereospecificity of proteins.
Descriptor: GLYCEROL, ISOCITRIC ACID, Isocitrate dehydrogenase [NADP], ...
Authors:Mesecar, A.D, Koshland Jr, D.E.
Deposit date:2003-05-14
Release date:2003-06-17
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural Biology: A New Model for Protein Stereospecificity.
Nature, 403, 2000
1PB3
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BU of 1pb3 by Molmil
Sites of binding and orientation in a four location model for protein stereospecificity.
Descriptor: GLYCEROL, Isocitrate dehydrogenase [NADP], SULFATE ION
Authors:Mesecar, A.D, Koshland Jr, D.E.
Deposit date:2003-05-14
Release date:2003-06-17
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Sites of Binding and Orientation in a Four-Location Model for Protein Stereospecificity.
IUBMB Life, 49, 2000
6W63
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BU of 6w63 by Molmil
Structure of COVID-19 main protease bound to potent broad-spectrum non-covalent inhibitor X77
Descriptor: 3C-like proteinase, N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide
Authors:Mesecar, A.D, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-03-16
Release date:2020-03-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:A taxonomically-driven approach to development of potent, broad-spectrum inhibitors of coronavirus main protease including SARS-CoV-2 (COVID-19)
To Be Published
5WFI
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BU of 5wfi by Molmil
X-ray structure of MHV PLP2 (Cys1716Ser) catalytic mutant in complex with free ubiquitin
Descriptor: FORMIC ACID, GLYCEROL, Ubiquitin, ...
Authors:Mesecar, A.D, Chen, Y.
Deposit date:2017-07-12
Release date:2018-08-01
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.851 Å)
Cite:X-ray structure of MHV PLP2 (Cys1716Ser) catalytic mutant in complex with free ubiquitin
To Be Published
1P8F
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BU of 1p8f by Molmil
A four location model to explain the stereospecificity of proteins.
Descriptor: GLYCEROL, ISOCITRIC ACID, Isocitrate dehydrogenase [NADP], ...
Authors:Mesecar, A.D, Koshland Jr, D.E.
Deposit date:2003-05-07
Release date:2003-05-20
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structural biology: A new model for protein stereospecificity.
Nature, 403, 2000
6W79
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BU of 6w79 by Molmil
Structure of SARS-CoV main protease bound to potent broad-spectrum non-covalent inhibitor X77
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, Main protease, ...
Authors:Mesecar, A.D, StJohn, S, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-03-18
Release date:2020-08-26
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:A taxonomically-driven approach to development of potent, broad-spectrum inhibitors of coronavirus main protease including SARS-CoV-2 (COVID-19)
To Be Published
6W81
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BU of 6w81 by Molmil
Structure of PEDV main protease bound to potent broad-spectrum non-covalent inhibitor X77
Descriptor: MALONIC ACID, N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide, Peptidase C30
Authors:Mesecar, A.D, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-03-20
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:A taxonomically-driven approach to development of potent, broad-spectrum inhibitors of coronavirus main protease including SARS-CoV-2 (COVID-19)
To Be Published
6WCO
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BU of 6wco by Molmil
Structure of SARS main protease bound to inhibitor X47
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DIMETHYL SULFOXIDE, Main protease, ...
Authors:Mesecar, A.D, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2020-03-30
Release date:2020-08-05
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:A taxonomically-driven approach to development of potent, broad-spectrum inhibitors of coronavirus main protease including SARS-CoV-2 (COVID-19)
To Be Published
3E9S
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BU of 3e9s by Molmil
A new class of papain-like protease/deubiquitinase inhibitors blocks SARS virus replication
Descriptor: 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide, CHLORIDE ION, Non-structural protein 3, ...
Authors:Mesecar, A.D, Ratia, K, Pegan, S.
Deposit date:2008-08-23
Release date:2008-10-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A new class of papain-like protease/deubiquitinase inhibitors blocks SARS virus replication
To be published
6DHC
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BU of 6dhc by Molmil
X-ray structure of BACE1 in complex with a bicyclic isoxazoline carboxamide as the P3 ligand
Descriptor: (3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide, Beta-secretase 1, GLYCEROL, ...
Authors:Mesecar, A.D, Lendy, E.K.
Deposit date:2018-05-19
Release date:2018-07-25
Last modified:2020-01-01
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Design, synthesis, X-ray studies, and biological evaluation of novel BACE1 inhibitors with bicyclic isoxazoline carboxamides as the P3 ligand.
Bioorg. Med. Chem. Lett., 28, 2018
1TX8
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BU of 1tx8 by Molmil
Bovine Trypsin complexed with AMSO
Descriptor: 4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE, CALCIUM ION, Trypsinogen
Authors:Mesecar, A.D.
Deposit date:2004-07-02
Release date:2005-10-18
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design, synthesis, and evaluation of oxyanion-hole selective inhibitor substituents for the S1 subsite of factor Xa
Bioorg.Med.Chem.Lett., 14, 2004
7RBZ
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BU of 7rbz by Molmil
X-ray Structure of SARS-CoV-2 main protease covalently modified by compound GRL-017-20
Descriptor: 3C-like proteinase, 5-chloropyridin-3-yl 2,3-dihydro-1H-indole-4-carboxylate
Authors:Mesecar, A.D, Anson, B.A, Ghosh, A.K, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2021-07-06
Release date:2021-09-29
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Indole Chloropyridinyl Ester-Derived SARS-CoV-2 3CLpro Inhibitors: Enzyme Inhibition, Antiviral Efficacy, Structure-Activity Relationship, and X-ray Structural Studies.
J.Med.Chem., 64, 2021
7RC1
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BU of 7rc1 by Molmil
X-ray Structure of SARS-CoV main protease covalently modified by compound GRL-0686
Descriptor: 3C-like proteinase, 5-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1H-indole-5-carboxylate, DIMETHYL SULFOXIDE
Authors:Mesecar, A.D, Anson, B.A, Ghosh, A.K, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2021-07-07
Release date:2021-09-29
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Indole Chloropyridinyl Ester-Derived SARS-CoV-2 3CLpro Inhibitors: Enzyme Inhibition, Antiviral Efficacy, Structure-Activity Relationship, and X-ray Structural Studies.
J.Med.Chem., 64, 2021
7RC0
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BU of 7rc0 by Molmil
X-ray Structure of SARS-CoV-2 main protease covalently modified by compound GRL-091-20
Descriptor: 3C-like proteinase, 5-chloro-4-methylpyridin-3-yl 1H-indole-4-carboxylate, SODIUM ION
Authors:Mesecar, A.D, Anson, B.A, Ghosh, A.K, Center for Structural Genomics of Infectious Diseases (CSGID)
Deposit date:2021-07-06
Release date:2021-09-29
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Indole Chloropyridinyl Ester-Derived SARS-CoV-2 3CLpro Inhibitors: Enzyme Inhibition, Antiviral Efficacy, Structure-Activity Relationship, and X-ray Structural Studies.
J.Med.Chem., 64, 2021
1QW7
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BU of 1qw7 by Molmil
Structure of an Engineered Organophosphorous Hydrolase with Increased Activity Toward Hydrolysis of Phosphothiolate Bonds
Descriptor: COBALT (II) ION, DIETHYL 4-METHYLBENZYLPHOSPHONATE, Parathion hydrolase, ...
Authors:Mesecar, A.D, Grimsley, J.K, Holton, T, Wild, J.R.
Deposit date:2003-09-01
Release date:2004-11-30
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural and mutational studies of organophosphorus hydrolase reveal a cryptic and functional allosteric-binding site.
Arch.Biochem.Biophys., 442, 2005
4M5X
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BU of 4m5x by Molmil
Crystal structure of the USP7/HAUSP catalytic domain
Descriptor: BROMIDE ION, Ubiquitin carboxyl-terminal hydrolase 7
Authors:Mesecar, A.D, Molland, K.L, Zhou, Q.
Deposit date:2013-08-08
Release date:2014-03-12
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.187 Å)
Cite:A 2.2 angstrom resolution structure of the USP7 catalytic domain in a new space group elaborates upon structural rearrangements resulting from ubiquitin binding.
Acta Crystallogr F Struct Biol Commun, 70, 2014
4MDS
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BU of 4mds by Molmil
Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors: identification of ML300 and non-covalent nanomolar inhibitors with an induced-fit binding
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethyl]acetamide
Authors:Mesecar, A.D, Grum-Tokars, V.
Deposit date:2013-08-23
Release date:2013-10-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.598 Å)
Cite:Discovery of N-(benzo[1,2,3]triazol-1-yl)-N-(benzyl)acetamido)phenyl) carboxamides as severe acute respiratory syndrome coronavirus (SARS-CoV) 3CLpro inhibitors: Identification of ML300 and noncovalent nanomolar inhibitors with an induced-fit binding.
Bioorg.Med.Chem.Lett., 23, 2013
3MJ5
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BU of 3mj5 by Molmil
Severe Acute Respiratory Syndrome-Coronavirus Papain-Like Protease Inhibitors: Design, Synthesis, Protein-Ligand X-ray Structure and Biological Evaluation
Descriptor: N-(1,3-benzodioxol-5-ylmethyl)-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide, Replicase polyprotein 1a, ZINC ION
Authors:Mesecar, A.D, Ratia, K.M, Pegan, S.D.
Deposit date:2010-04-12
Release date:2010-06-30
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.63 Å)
Cite:Severe acute respiratory syndrome coronavirus papain-like novel protease inhibitors: design, synthesis, protein-ligand X-ray structure and biological evaluation
J.Med.Chem., 53, 2010
5HYO
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BU of 5hyo by Molmil
X-Ray Structure of Unbound Porcine Epidemic Diarrhea Virus 3CLpro
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ISOPROPYL ALCOHOL, ...
Authors:St John, S.E, Mesecar, A.D.
Deposit date:2016-02-01
Release date:2016-06-01
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (2.104 Å)
Cite:X-Ray Structure and Inhibition of 3C-like Protease from Porcine Epidemic Diarrhea Virus.
Sci Rep, 6, 2016
6BI8
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BU of 6bi8 by Molmil
X-ray structure of MERS coronavirus papain-like protease in complex with human ISG15
Descriptor: 1,2-ETHANEDIOL, CITRIC ACID, GLYCEROL, ...
Authors:Clasman, J.C, Mesecar, A.D.
Deposit date:2017-11-01
Release date:2018-11-07
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.291 Å)
Cite:Decoupling deISGylating and deubiquitinating activities of the MERS virus papain-like protease.
Antiviral Res., 174, 2020
2ZC1
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BU of 2zc1 by Molmil
Organophosphorus Hydrolase from Deinococcus radiodurans
Descriptor: BROMIDE ION, COBALT (II) ION, Phosphotriesterase
Authors:Larsen, S.D, Hawwa, R, Ratia, K, Santarsiero, B.D, Mesecar, A.D.
Deposit date:2007-11-02
Release date:2008-11-25
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:X-Ray Structural Insights into a Phosphotriesterase
to be published
5KO3
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BU of 5ko3 by Molmil
Structure of a Core Papain-like Protease of MERS Coronavirus with utility for structure-based drug design
Descriptor: ACETATE ION, ORF1a, ZINC ION
Authors:Clasman, J.C, Baez-Santos, Y.M, Mesecar, A.D.
Deposit date:2016-06-29
Release date:2017-01-25
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.949 Å)
Cite:X-ray Structure and Enzymatic Activity Profile of a Core Papain-like Protease of MERS Coronavirus with utility for structure-based drug design.
Sci Rep, 7, 2017
4RSP
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BU of 4rsp by Molmil
X-ray structure of MERS-CoV nsp5 protease bound with a designed inhibitor
Descriptor: Orf1a protein, Peptide inhibitor
Authors:Tomar, S, Mesecar, A.D.
Deposit date:2014-11-10
Release date:2015-06-17
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Ligand-induced Dimerization of Middle East Respiratory Syndrome (MERS) Coronavirus nsp5 Protease (3CLpro): IMPLICATIONS FOR nsp5 REGULATION AND THE DEVELOPMENT OF ANTIVIRALS.
J.Biol.Chem., 290, 2015
2ALV
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BU of 2alv by Molmil
X-ray structural analysis of SARS coronavirus 3CL proteinase in complex with designed anti-viral inhibitors
Descriptor: N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE, Replicase polyprotein 1ab
Authors:Ghosh, A.K, Xi, K, Ratia, K, Santarsiero, B.D, Fu, W, Harcourt, B.H, Rota, P.A, Baker, S.C, Johnson, M.E, Mesecar, A.D.
Deposit date:2005-08-08
Release date:2006-08-08
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Design and synthesis of peptidomimetic severe acute respiratory syndrome chymotrypsin-like protease inhibitors.
J.Med.Chem., 48, 2005
4DEL
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BU of 4del by Molmil
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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