Author results

3UR6
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1.5A RESOLUTION STRUCTURE OF APO NORWALK VIRUS PROTEASE
Descriptor:3C-like protease
Authors:Lovell, S., Battaile, K.P., Kim, Y., Tiew, K.C., Mandadapu, S.R., Alliston, K.R., Groutas, W.C., Chang, K.O.
Deposit date:2011-11-21
Release date:2012-09-05
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Broad-Spectrum Antivirals against 3C or 3C-Like Proteases of Picornaviruses, Noroviruses, and Coronaviruses.
J.Virol., 86, 2012
3UR9
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1.65A RESOLUTION STRUCTURE OF NORWALK VIRUS PROTEASE CONTAINING A COVALENTLY BOUND DIPEPTIDYL INHIBITOR
Descriptor:3C-like protease, CHLORIDE ION, (1S,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., Kim, Y., Tiew, K.C., Mandadapu, S.R., Alliston, K.R., Groutas, W.C., Chang, K.O.
Deposit date:2011-11-21
Release date:2012-09-05
Last modified:2020-05-20
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Broad-Spectrum Antivirals against 3C or 3C-Like Proteases of Picornaviruses, Noroviruses, and Coronaviruses.
J.Virol., 86, 2012
4DCD
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1.6A RESOLUTION STRUCTURE OF POLIOVIRUS 3C PROTEASE CONTAINING A COVALENTLY BOUND DIPEPTIDYL INHIBITOR
Descriptor:Genome polyprotein, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, (1S,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., Kim, Y., Tiew, K.-C., Mandadapu, S.R., Alliston, K.R., Groutas, W.C., Chang, K.O.
Deposit date:2012-01-17
Release date:2012-09-05
Last modified:2020-05-20
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Broad-Spectrum Antivirals against 3C or 3C-Like Proteases of Picornaviruses, Noroviruses, and Coronaviruses.
J.Virol., 86, 2012
4F49
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2.25A RESOLUTION STRUCTURE OF TRANSMISSIBLE GASTROENTERITIS VIRUS PROTEASE CONTAINING A COVALENTLY BOUND DIPEPTIDYL INHIBITOR
Descriptor:3C-like proteinase, (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, TETRAETHYLENE GLYCOL
Authors:Lovell, S., Battaile, K.P., Kim, Y., Tiew, K.-C., Mandadapu, S.R., Alliston, K.R., Groutas, W.C., Chang, K.-O.
Deposit date:2012-05-10
Release date:2012-09-05
Last modified:2020-05-20
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Broad-Spectrum Antivirals against 3C or 3C-Like Proteases of Picornaviruses, Noroviruses, and Coronaviruses.
J.Virol., 86, 2012
4XBB
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1.85A RESOLUTION STRUCTURE OF NOROVIRUS 3CL PROTEASE COMPLEX WITH A COVALENTLY BOUND DIPEPTIDYL INHIBITOR DIETHYL [(1R,2S)-2-[(N-{[(3-CHLOROBENZYL)OXY]CARBONYL}-3-CYCLOHEXYL-L-ALANYL)AMINO]-1-HYDROXY-3-(2-OXO-2H-PYRROL-3-YL)PROPYL]PHOSPHONATE
Descriptor:3C-LIKE PROTEASE, diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrrol-3-yl)propyl]phosphonate, SULFATE ION
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:2018-01-17
Method:X-RAY DIFFRACTION (1.85 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
4XBC
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1.60 A 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 (HEXAGONAL FORM)
Descriptor:3C-LIKE PROTEASE, (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, TETRAETHYLENE GLYCOL
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 (1.6 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
4XBD
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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:3C-LIKE PROTEASE, (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}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., 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
5DG6
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2.35A RESOLUTION STRUCTURE OF NOROVIRUS 3CL PROTEASE IN COMPLEX AN OXADIAZOLE-BASED, CELL PERMEABLE MACROCYCLIC (21-MER) INHIBITOR
Descriptor:3C-LIKE PROTEASE, CHLORIDE ION, tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Damalanka, V.C., Kim, Y., Alliston, K.R., Weerawarna, P.M., Kankanamalage, A.C.G., Lushington, G.H., Chang, K.-O., Groutas, W.C.
Deposit date:2015-08-27
Release date:2016-02-10
Last modified:2020-08-12
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Oxadiazole-Based Cell Permeable Macrocyclic Transition State Inhibitors of Norovirus 3CL Protease.
J.Med.Chem., 59, 2016
5DGJ
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1.0A RESOLUTION STRUCTURE OF NOROVIRUS 3CL PROTEASE IN COMPLEX AN OXADIAZOLE-BASED, CELL PERMEABLE MACROCYCLIC (20-MER) INHIBITOR
Descriptor:3C-LIKE PROTEASE, tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Damalanka, V.C., Kim, Y., Alliston, K.R., Weerawarna, P.M., Kankanamalage, A.C.G., Lushington, G.H., Chang, K.-O., Groutas, W.C.
Deposit date:2015-08-27
Release date:2016-02-10
Last modified:2020-08-12
Method:X-RAY DIFFRACTION (1 Å)
Cite:Oxadiazole-Based Cell Permeable Macrocyclic Transition State Inhibitors of Norovirus 3CL Protease.
J.Med.Chem., 59, 2016
5E0G
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1.20 A RESOLUTION STRUCTURE OF NOROVIRUS 3CL PROTEASE IN COMPLEX WITH A TRIAZOLE-BASED MACROCYCLIC (17-MER) INHIBITOR
Descriptor:Norovirus 3C-like protease, CHLORIDE ION, (phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-8-(hydroxymethyl)-11-(2-methylpropyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Weerawarna, P.M., Kim, Y., Kankanamalage, A.C.G., Damalanka, V.C., Lushington, G.H., Alliston, K.R., Chang, K.-O., Groutas, W.C.
Deposit date:2015-09-28
Release date:2016-05-04
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.
Eur.J.Med.Chem., 119, 2016
5E0H
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1.95 A RESOLUTION STRUCTURE OF NOROVIRUS 3CL PROTEASE IN COMPLEX WITH A TRIAZOLE-BASED MACROCYCLIC (18-MER) INHIBITOR
Descriptor:Norovirus 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, GLYCEROL
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Weerawarna, P.M., Kim, Y., Kankanamalage, A.C.G., Damalanka, V.C., Lushington, G.H., Alliston, K.R., Chang, K.-O., Groutas, W.C.
Deposit date:2015-09-28
Release date:2016-05-04
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.
Eur.J.Med.Chem., 119, 2016
5E0J
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1.20 A RESOLUTION STRUCTURE OF NOROVIRUS 3CL PROTEASE IN COMPLEX WITH A TRIAZOLE-BASED MACROCYCLIC (21-MER) INHIBITOR
Descriptor:Norovirus 3C-like protease, CHLORIDE ION, (phenylmethyl) ~{N}-[(12~{S},15~{S},18~{S})-15-(cyclohexylmethyl)-12-(hydroxymethyl)-9,14,17-tris(oxidanylidene)-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Weerawarna, P.M., Kim, Y., Kankanamalage, A.C.G., Damalanka, V.C., Lushington, G.H., Alliston, K.R., Chang, K.-O., Groutas, W.C.
Deposit date:2015-09-28
Release date:2016-05-04
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Structure-based design and synthesis of triazole-based macrocyclic inhibitors of norovirus protease: Structural, biochemical, spectroscopic, and antiviral studies.
Eur.J.Med.Chem., 119, 2016
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
5TG1
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1.40 A RESOLUTION STRUCTURE OF NOROVIRUS 3CL PROTEASE IN COMPLEX WITH THE A M-CHLOROPHENYL SUBSTITUTED MACROCYCLIC INHIBITOR (17-MER)
Descriptor:3C-LIKE PROTEASE, CHLORIDE ION, (4S,7S,17S)-17-(3-chlorophenyl)-7-(hydroxymethyl)-4-(2-methylpropyl)-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Damalanka, V.C., Kim, Y., Kankanamalage, A.C.G., Chang, K.-O., Groutas, W.C.
Deposit date:2016-09-27
Release date:2017-01-11
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Design, synthesis, and evaluation of a novel series of macrocyclic inhibitors of norovirus 3CL protease.
Eur J Med Chem, 127, 2016
5TG2
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1.75 A RESOLUTION STRUCTURE OF NOROVIRUS 3CL PROTEASE IN COMPLEX WITH THE A N-PENTYL SUBSTITUTED MACROCYCLIC INHIBITOR (17-MER)
Descriptor:3C-LIKE PROTEASE, (4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione
Authors:Lovell, S., Battaile, K.P., Mehzabeen, N., Damalanka, V.C., Kim, Y., Kankanamalage, A.C.G., Chang, K.-O., Groutas, W.C.
Deposit date:2016-09-27
Release date:2017-01-11
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Design, synthesis, and evaluation of a novel series of macrocyclic inhibitors of norovirus 3CL protease.
Eur J Med Chem, 127, 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
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167518
PDB entries from 2020-08-12