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PDB: 364 results

5VXM
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2.05 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody 20ipaD
Descriptor: Invasin IpaD, Single-domain antibody 20ipaD
Authors:Barta, M.L, Lovell, S, Battaile, K.P, Picking, W.D, Picking, W.L.
Deposit date:2017-05-23
Release date:2017-08-30
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:2.05 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody 20ipaD
To Be Published
5VXK
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2.55 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JMK-H2
Descriptor: Invasin IpaD, single-domain antibody JMK-H2
Authors:Barta, M.L, Lovell, S, Battaile, K.P, Picking, W.D, Picking, W.L.
Deposit date:2017-05-23
Release date:2017-08-30
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:2.55 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JMK-H2
To Be Published
5W38
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1.80A resolution structure of human IgG3 Fc (N392K)
Descriptor: CITRATE ANION, Immunoglobulin heavy constant gamma 3, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose
Authors:Lovell, S, Mehzabeen, N, Battaile, K.P, Shah, I, Tolbert, T.J.
Deposit date:2017-06-07
Release date:2017-10-18
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural characterization of the Man5 glycoform of human IgG3 Fc.
Mol. Immunol., 92, 2017
2Q5R
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Structure of apo Staphylococcus aureus D-tagatose-6-phosphate kinase
Descriptor: Tagatose-6-phosphate kinase
Authors:McGrath, T.E, Soloveychik, M, Romanov, V, Thambipillai, D, Dharamsi, A, Virag, C, Domagala, M, Pai, E.F, Edwards, A.M, Battaile, K, Chirgadze, N.Y.
Deposit date:2007-06-01
Release date:2007-06-12
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure of apo Staphylococcus aureus D-tagatose-6-phosphate kinase
TO BE PUBLISHED
7T49
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 10c
Descriptor: (1R,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase
Authors:Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O.
Deposit date:2021-12-09
Release date:2021-12-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
7T40
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Structure of MERS 3CL protease in complex with inhibitor 10c
Descriptor: (1R,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ...
Authors:Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O.
Deposit date:2021-12-09
Release date:2021-12-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
7T4B
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 14c
Descriptor: (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ...
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O.
Deposit date:2021-12-09
Release date:2021-12-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
7T42
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 2c
Descriptor: (1R,2S)-1-hydroxy-2-{[N-({[2-(2-methylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ...
Authors:Liu, L, Lovell, S, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O.
Deposit date:2021-12-09
Release date:2021-12-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
7T4A
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 11c
Descriptor: (1R,2S)-2-[(N-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[(7-cyano-7-azaspiro[3.5]nonan-2-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ...
Authors:Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O.
Deposit date:2021-12-09
Release date:2021-12-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
7T3Z
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Structure of MERS 3CL protease in complex with inhibitor 9c
Descriptor: (1R,2S)-2-{[N-({[(2r,4R)-7-acetyl-7-azaspiro[3.5]non-5-en-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[7-(phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, 3C-like proteinase
Authors:Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O.
Deposit date:2021-12-09
Release date:2021-12-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
7T45
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 7c
Descriptor: (1S,2S)-2-{[N-({[7-(tert-butoxycarbonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, TETRAETHYLENE GLYCOL
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Kankanamalage, A.C.G, Kim, Y, Groutas, W.C, Chang, K.O.
Deposit date:2021-12-09
Release date:2021-12-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
7T48
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 9c
Descriptor: (1R,2S)-2-{[N-({[(2r,4R)-7-acetyl-7-azaspiro[3.5]non-5-en-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[7-(phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid, 3C-like proteinase, ...
Authors:Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O.
Deposit date:2021-12-09
Release date:2021-12-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
7T3Y
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Structure of MERS 3CL protease in complex with inhibitor 8c
Descriptor: (1R,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase
Authors:Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O.
Deposit date:2021-12-09
Release date:2021-12-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
7T46
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 8c
Descriptor: (1R,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase
Authors:Lovell, S, Liu, L, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O.
Deposit date:2021-12-09
Release date:2021-12-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
7T44
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 4c
Descriptor: (1R,2S)-2-[(N-{[(2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-{[N-({[2-(methanesulfonyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ...
Authors:Liu, L, Lovell, S, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O.
Deposit date:2021-12-09
Release date:2021-12-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
7T41
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Structure of MERS 3CL protease in complex with inhibitor 14c
Descriptor: (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)azetidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid, 3C-like proteinase
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O.
Deposit date:2021-12-09
Release date:2021-12-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
7T43
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BU of 7t43 by Molmil
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c
Descriptor: (1R,2S)-1-hydroxy-2-[(N-{[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-[(N-{[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ...
Authors:Liu, L, Lovell, S, Battaile, K.P, Chamandi, S.D, Kim, Y, Groutas, W.C, Chang, K.O.
Deposit date:2021-12-09
Release date:2021-12-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
J.Med.Chem., 65, 2022
6XMK
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1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 7j
Descriptor: (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, TETRAETHYLENE GLYCOL
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C.
Deposit date:2020-06-30
Release date:2020-07-08
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice.
Sci Transl Med, 12, 2020
6NTY
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BU of 6nty by Molmil
2.1 A resolution structure of the Musashi-2 (Msi2) RNA recognition motif 1 (RRM1) domain
Descriptor: PHOSPHATE ION, RNA-binding protein Musashi homolog 2
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Lan, L, Xiaoqing, W, Cooper, A, Gao, F.P, Xu, L.
Deposit date:2019-01-30
Release date:2019-10-23
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal and solution structures of human oncoprotein Musashi-2 N-terminal RNA recognition motif 1.
Proteins, 88, 2020
6WOJ
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BU of 6woj by Molmil
Structure of the SARS-CoV-2 macrodomain (NSP3) in complex with ADP-ribose
Descriptor: ADENOSINE-5-DIPHOSPHORIBOSE, Non-structural protein 3
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Gao, F.P, Fehr, A.R.
Deposit date:2020-04-24
Release date:2020-05-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The SARS-CoV-2 Conserved Macrodomain Is a Mono-ADP-Ribosylhydrolase.
J.Virol., 95, 2021
6XG7
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BU of 6xg7 by Molmil
1.3 A Resolution Structure of the of the NHL Repeat Region of D. melanogaster Thin
Descriptor: SULFATE ION, TETRAETHYLENE GLYCOL, Thin, ...
Authors:Kashipathy, M.M, Lovell, S, Battaile, K.P, Bawa, S, Geisbrecht, E.R.
Deposit date:2020-06-17
Release date:2020-12-16
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Costameric integrin and sarcoglycan protein levels are altered in a Drosophila model for Limb-girdle muscular dystrophy type 2H.
Mol.Biol.Cell, 32, 2021
2OBA
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BU of 2oba by Molmil
Pseudomonas aeruginosa 6-pyruvoyl tetrahydrobiopterin synthase
Descriptor: Probable 6-pyruvoyl tetrahydrobiopterin synthase, ZINC ION
Authors:McGrath, T.E, Kisselman, G, Battaile, K, Romanov, V, Wu-Brown, J, Guthrie, J, Virag, C, Mansoury, K, Edwards, A.M, Pai, E.F, Chirgadze, N.Y.
Deposit date:2006-12-18
Release date:2007-01-30
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.33 Å)
Cite:Pseudomonas aeruginosa 6-pyruvoyl tetrahydrobiopterin synthase
TO BE PUBLISHED
3D4J
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BU of 3d4j by Molmil
Crystal structure of Human mevalonate diphosphate decarboxylase
Descriptor: Diphosphomevalonate decarboxylase, SULFATE ION
Authors:Voynova, N.E, Fu, Z, Battaile, K, Herdendorf, T.J, Kim, J.-J.P, Miziorko, H.M.
Deposit date:2008-05-14
Release date:2008-12-16
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Human mevalonate diphosphate decarboxylase: characterization, investigation of the mevalonate diphosphate binding site, and crystal structure.
Arch.Biochem.Biophys., 480, 2008
6MAB
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BU of 6mab by Molmil
1.7A resolution structure of RsbU from Chlamydia trachomatis (periplasmic domain)
Descriptor: ISOPROPYL ALCOHOL, Sigma regulatory family protein-PP2C phosphatase
Authors:Dmitriev, A, Lovell, S, Battaile, K.P, Soules, K, Hefty, P.S.
Deposit date:2018-08-27
Release date:2019-09-04
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural and ligand binding analyses of the periplasmic sensor domain of RsbU in Chlamydia trachomatis support a role in TCA cycle regulation.
Mol.Microbiol., 113, 2020
4XBD
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BU of 4xbd by Molmil
1.45A resolution structure of Norovirus 3CL protease complex with a covalently bound dipeptidyl inhibitor (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (Orthorhombic P Form)
Descriptor: (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-LIKE PROTEASE
Authors:Lovell, S, Battaile, K.P, Mehzabeen, N, Kankanamalage, A.C.G, Kim, Y, Weerawarna, P.M, Uy, R.A.Z, Damalanka, V.C, Mandadapu, S.R, Alliston, K.R, Groutas, W.C, Chang, K.-O.
Deposit date:2014-12-16
Release date:2015-03-25
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Structure-Guided Design and Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. Structure-Activity Relationships and Biochemical, X-ray Crystallographic, Cell-Based, and In Vivo Studies.
J.Med.Chem., 58, 2015

224931

数据于2024-09-11公开中

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