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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
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
5T6D
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2.10 A RESOLUTION STRUCTURE OF NOROVIRUS 3CL PROTEASE IN COMPLEX WITH THE DIPEPTIDYL INHIBITOR 7L (HEXAGONAL FORM)
Descriptor:Genome polyprotein, 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L-alaninamide
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Kankanamalage, A.C.G., Kim, Y., Rathnayake, A.D., Damalanka, V.C., Weerawarna, P.M., Doyle, S.T., Alsoudi, A.F., Dissanayake, D.M.P., Chang, K.-O., Groutas, W.C.
Deposit date:2016-09-01
Release date:2016-11-23
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-based exploration and exploitation of the S4 subsite of norovirus 3CL protease in the design of potent and permeable inhibitors.
Eur J Med Chem, 126, 2016
5T6F
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1.90 A RESOLUTION STRUCTURE OF NOROVIRUS 3CL PROTEASE IN COMPLEX WITH THE DIPEPTIDYL INHIBITOR 7L (ORTHORHOMBIC P FORM)
Descriptor:Genome polyprotein, 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L-alaninamide
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Kankanamalage, A.C.G., Kim, Y., Rathnayake, A.D., Damalanka, V.C., Weerawarna, P.M., Doyle, S.T., Alsoudi, A.F., Dissanayake, D.M.P., Chang, K.-O., Groutas, W.C.
Deposit date:2016-09-01
Release date:2016-11-23
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-based exploration and exploitation of the S4 subsite of norovirus 3CL protease in the design of potent and permeable inhibitors.
Eur J Med Chem, 126, 2016
5T6G
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2.45 A RESOLUTION STRUCTURE OF NOROVIRUS 3CL PROTEASE IN COMPLEX WITH THE DIPEPTIDYL INHIBITOR 7M (HEXAGONAL FORM)
Descriptor:Genome polyprotein, 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-(octylsulfonyl)-L-alaninamide
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Kankanamalage, A.C.G., Kim, Y., Rathnayake, A.D., Damalanka, V.C., Weerawarna, P.M., Doyle, S.T., Alsoudi, A.F., Dissanayake, D.M.P., Chang, K.-O., Groutas, W.C.
Deposit date:2016-09-01
Release date:2016-11-23
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Structure-based exploration and exploitation of the S4 subsite of norovirus 3CL protease in the design of potent and permeable inhibitors.
Eur J Med Chem, 126, 2016
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
5WKJ
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2.05 A RESOLUTION STRUCTURE OF MERS 3CL PROTEASE IN COMPLEX WITH INHIBITOR GC376
Descriptor:Orf1a protein, CALCIUM ION, (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, ...
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Kankanamalage, A.C.G., Kim, Y., Rathnayake, A.D., Chang, K.O., Groutas, W.C.
Deposit date:2017-07-25
Release date:2018-04-04
Last modified:2020-05-20
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.
Eur J Med Chem, 150, 2018
5WKK
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1.55 A RESOLUTION STRUCTURE OF MERS 3CL PROTEASE IN COMPLEX WITH INHIBITOR GC813
Descriptor:Orf1a protein, TETRAETHYLENE GLYCOL, MAGNESIUM ION, ...
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Kankanamalage, A.C.G., Kim, Y., Rathnayake, A.D., Chang, K.O., Groutas, W.C.
Deposit date:2017-07-25
Release date:2018-04-04
Last modified:2020-01-01
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.
Eur J Med Chem, 150, 2018
5WKL
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1.85 A RESOLUTION STRUCTURE OF MERS 3CL PROTEASE IN COMPLEX WITH PIPERIDINE-BASED PEPTIDOMIMETIC INHIBITOR 17
Descriptor:Orf1a protein, (1R,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Kankanamalage, A.C.G., Kim, Y., Rathnayake, A.D., Chang, K.O., Groutas, W.C.
Deposit date:2017-07-25
Release date:2018-04-04
Last modified:2020-01-01
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.
Eur J Med Chem, 150, 2018
5WKM
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2.25 A RESOLUTION STRUCTURE OF MERS 3CL PROTEASE IN COMPLEX WITH PIPERIDINE-BASED PEPTIDOMIMETIC INHIBITOR 21
Descriptor:Orf1a protein, (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Kankanamalage, A.C.G., Kim, Y., Rathnayake, A.D., Chang, K.O., Groutas, W.C.
Deposit date:2017-07-25
Release date:2018-04-04
Last modified:2020-01-01
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.
Eur J Med Chem, 150, 2018
6BIB
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1.95 A RESOLUTION STRUCTURE OF NOROVIRUS 3CL PROTEASE IN COMPLEX WITH A TRIAZOLE-BASED MACROCYCLIC INHIBITOR
Descriptor:3C-like protease, benzyl [(9S,12S,15S)-12-(cyclohexylmethyl)-9-(hydroxymethyl)-6,11,14-trioxo-1,5,10,13,18,19-hexaazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Kankanamalage, A.C.G., Weerawarna, P.M., Rathnayake, A.D., Kim, Y., Chang, K.O., Groutas, W.C.
Deposit date:2017-11-01
Release date:2018-11-07
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease.
Proteins, 87, 2019
6BIC
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2.25 A RESOLUTION STRUCTURE OF NOROVIRUS 3CL PROTEASE IN COMPLEX WITH A TRIAZOLE-BASED MACROCYCLIC INHIBITOR
Descriptor:3C-like protease, (phenylmethyl) ~{N}-[(9~{S},12~{S},15~{S})-9-(hydroxymethyl)-12-(2-methylpropyl)-6,11,14-tris(oxidanylidene)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Kankanamalage, A.C.G., Weerawarna, P.M., Rathnayake, A.D., Kim, Y., Chang, K.O., Groutas, W.C.
Deposit date:2017-11-01
Release date:2018-11-07
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease.
Proteins, 87, 2019
6BID
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1.15 A RESOLUTION STRUCTURE OF NOROVIRUS 3CL PROTEASE IN COMPLEX WITH A TRIAZOLE-BASED MACROCYCLIC INHIBITOR
Descriptor:3C-like protease, benzyl [(8S,11S,14S)-11-(cyclohexylmethyl)-8-(hydroxymethyl)-5,10,13-trioxo-1,4,9,12,17,18-hexaazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Kankanamalage, A.C.G., Weerawarna, P.M., Rathnayake, A.D., Kim, Y., Chang, K.O., Groutas, W.C.
Deposit date:2017-11-01
Release date:2018-11-07
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Putative structural rearrangements associated with the interaction of macrocyclic inhibitors with norovirus 3CL protease.
Proteins, 87, 2019
167518
PDB entries from 2020-08-12