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5WEJ
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1.95 A RESOLUTION STRUCTURE OF NOROVIRUS 3CL PROTEASE IN COMPLEX WITH A DIPEPTIDYL OXAZOLIDINONE-BASED INHIBITOR
Descriptor:Genome polyprotein, (2S)-2-{(5S)-5-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl}-4-methyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}pentanamide
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Damalanka, V.C., Kim, Y., Kankanamalage, A.C.G., Rathnayake, A.D., Nguyen, H.N., Chang, K.O., Groutas, W.C.
Deposit date:2017-07-10
Release date:2017-12-13
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure-guided design, synthesis and evaluation of oxazolidinone-based inhibitors of norovirus 3CL protease.
Eur J Med Chem, 143, 2017
6XMK
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1.70 A RESOLUTION STRUCTURE OF SARS-COV-2 3CL PROTEASE IN COMPLEX WITH INHIBITOR 7J
Descriptor:3C-like proteinase, (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 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
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Efficacy of post-infection treatment of 3CL Protease in the mouse model of MERS-coronavirus infection
To be published
3O50
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CRYSTAL STRUCTURE OF BENZAMIDE 9 BOUND TO AURORAA
Descriptor:cDNA FLJ58295, highly similar to Serine/threonine-protein kinase 6, N-{3-methyl-4-[(3-pyrimidin-4-ylpyridin-2-yl)oxy]phenyl}-3-(trifluoromethyl)benzamide
Authors:Huang, X.
Deposit date:2010-07-27
Release date:2010-08-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Discovery of a potent, selective, and orally bioavailable pyridinyl-pyrimidine phthalazine aurora kinase inhibitor.
J.Med.Chem., 53, 2010
3O51
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CRYSTAL STRUCTURE OF ANTHRANILAMIDE 10 BOUND TO AURORAA
Descriptor:cDNA FLJ58295, highly similar to Serine/threonine-protein kinase 6, N-[4-({3-[5-fluoro-2-(methylideneamino)pyrimidin-4-yl]pyridin-2-yl}oxy)phenyl]-2-(phenylamino)benzamide
Authors:Huang, X.
Deposit date:2010-07-27
Release date:2010-08-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Discovery of a potent, selective, and orally bioavailable pyridinyl-pyrimidine phthalazine aurora kinase inhibitor.
J.Med.Chem., 53, 2010
6VGY
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2.05 A RESOLUTION STRUCTURE OF MERS 3CL PROTEASE IN COMPLEX WITH INHIBITOR 6B
Descriptor:Orf1a protein, N~2~-{[(trans-4-ethylcyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Authors:Lovell, S., Battaile, K.P., Kashipathy, M.M., Rathnayake, A.D., Zheng, J., Kim, Y., Nguyen, H.N., Chang, K.O., Groutas, W.C.
Deposit date:2020-01-09
Release date:2020-08-12
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice
Sci Transl Med, 2020
6VGZ
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2.25 A RESOLUTION STRUCTURE OF MERS 3CL PROTEASE IN COMPLEX WITH INHIBITOR 6D
Descriptor:Orf1a protein, N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[trans-4-(propan-2-yl)cyclohexyl]oxy}carbonyl)-L-leucinamide
Authors:Lovell, S., Battaile, K.P., Kashipathy, M.M., Rathnayake, A.D., Zheng, J., Kim, Y., Nguyen, H.N., Chang, K.O., Groutas, W.C.
Deposit date:2020-01-09
Release date:2020-08-12
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice
Sci Transl Med, 2020
6VH0
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1.95 A RESOLUTION STRUCTURE OF MERS 3CL PROTEASE IN COMPLEX WITH INHIBITOR 6G
Descriptor:Orf1a protein, N~2~-{[(5-ethyl-1,3-dioxan-5-yl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Authors:Lovell, S., Battaile, K.P., Kashipathy, M.M., Rathnayake, A.D., Zheng, J., Kim, Y., Nguyen, H.N., Chang, K.O., Groutas, W.C.
Deposit date:2020-01-09
Release date:2020-08-12
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice
Sci Transl Med, 2020
6VH1
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2.30 A RESOLUTION STRUCTURE OF MERS 3CL PROTEASE IN COMPLEX WITH INHIBITOR 6H
Descriptor:Orf1a protein, N~2~-{[(4,4-difluorocyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Authors:Lovell, S., Battaile, K.P., Kashipathy, M.M., Rathnayake, A.D., Zheng, J., Kim, Y., Nguyen, H.N., Chang, K.O., Groutas, W.C.
Deposit date:2020-01-09
Release date:2020-08-12
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice
Sci Transl Med, 2020
6VH2
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2.26 A RESOLUTION STRUCTURE OF MERS 3CL PROTEASE IN COMPLEX WITH INHIBITOR 7I
Descriptor:Orf1a protein, 4,4-difluorocyclohexyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
Authors:Lovell, S., Battaile, K.P., Kashipathy, M.M., Rathnayake, A.D., Zheng, J., Kim, Y., Nguyen, H.N., Chang, K.O., Groutas, W.C.
Deposit date:2020-01-09
Release date:2020-08-12
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice
Sci Transl Med, 2020
6VH3
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2.20 A RESOLUTION STRUCTURE OF MERS 3CL PROTEASE IN COMPLEX WITH INHIBITOR 7J
Descriptor:Orf1a protein, (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Authors:Lovell, S., Battaile, K.P., Kashipathy, M.M., Rathnayake, A.D., Zheng, J., Kim, Y., Nguyen, H.N., Chang, K.O., Groutas, W.C.
Deposit date:2020-01-09
Release date:2020-08-12
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice
Sci Transl Med, 2020
6W2A
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1.65 A RESOLUTION STRUCTURE OF SARS-COV 3CL PROTEASE IN COMPLEX WITH INHIBITOR 7J
Descriptor:Replicase polyprotein 1a, [4,4-bis(fluoranyl)cyclohexyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Authors:Kashipathy, M.M., Lovell, S., Battaile, K.P., Rathnayake, A.D., Zheng, J., Kim, Y., Nguyen, H.N., Chang, K.O., Groutas, W.C.
Deposit date:2020-03-05
Release date:2020-08-12
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice
Sci Transl Med, 2020
167518
PDB entries from 2020-08-12