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PDB: 375 results

6WB6
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2.05 A resolution structure of transferrin 1 from Manduca sexta
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CARBONATE ION, FE (III) ION, ...
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Weber, J.J, Gorman, M.J.
Deposit date:2020-03-26
Release date:2020-11-25
Last modified:2021-03-03
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structural insight into the novel iron-coordination and domain interactions of transferrin-1 from a model insect, Manduca sexta.
Protein Sci., 30, 2021
7RT0
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1.80 A resolution structure of MAO from P. nicotinovorans in complex with FAD
Descriptor: 4-methylaminobutanoate oxidase (methylamine-forming), FLAVIN-ADENINE DINUCLEOTIDE, TETRAETHYLENE GLYCOL
Authors:Lovell, S, Bowman, A, Battaile, K.P, Deay, D.O.
Deposit date:2021-08-12
Release date:2021-08-25
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:To be determined
To be published
6BIC
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2.25 A resolution structure of Norovirus 3CL protease in complex with a triazole-based macrocyclic inhibitor
Descriptor: (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, 3C-like protease
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:2023-10-04
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
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:2023-10-04
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
7K0E
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1.90 A resolution structure of SARS-CoV-2 3CL protease in complex with deuterated GC376
Descriptor: (1S,2S)-2-({N-[(benzyloxy)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, Chamandi, S.D, Nguyen, H.N, Kim, Y, Chang, K.O, Groutas, W.C.
Deposit date:2020-09-04
Release date:2021-07-07
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection.
Proc.Natl.Acad.Sci.USA, 118, 2021
7K0G
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1.85 A resolution structure of SARS-CoV 3CL protease in complex with deuterated GC376
Descriptor: (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Replicase polyprotein 1a
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Nguyen, H.N, Kim, Y, Chang, K.O, Groutas, W.C.
Deposit date:2020-09-04
Release date:2021-07-07
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection.
Proc.Natl.Acad.Sci.USA, 118, 2021
7K0H
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1.70 A resolution structure of SARS-CoV 3CL protease in complex with a deuterated GC376 alpha-ketoamide analog (compound 5)
Descriptor: CHLORIDE ION, N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide, Replicase polyprotein 1a, ...
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Nguyen, H.N, Kim, Y, Chang, K.O, Groutas, W.C.
Deposit date:2020-09-04
Release date:2021-07-07
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Postinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection.
Proc.Natl.Acad.Sci.USA, 118, 2021
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:2023-10-04
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
8TGB
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Crystal structure of root lateral formation protein (RLF) b5-domain from Oryza sativa
Descriptor: PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, root lateral formation protein (RLF)
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Benson, D.R.
Deposit date:2023-07-12
Release date:2023-12-13
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:The N-terminal intrinsically disordered region of Ncb5or docks with the cytochrome b 5 core to form a helical motif that is of ancient origin.
Proteins, 92, 2024
4GQM
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Crystal structure of a helix-turn-helix containing hypothetical protein (CT009) from Chlamydia trachomatis in a sub-domain swap conformation
Descriptor: CT009
Authors:Kemege, K, Hickey, J, Lovell, S, Battaile, K.P, Hefty, P.S.
Deposit date:2012-08-23
Release date:2013-08-28
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.25 Å)
Cite:Crystal structure of a helix-turn-helix containing hypothetical protein (CT009) from Chlamydia trachomatis in a sub-domain swap conformation
To be Published
6AW8
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2.25A resolution domain swapped dimer structure of SAH bound catechol O-methyltransferase (COMT) from Nannospalax galili
Descriptor: CALCIUM ION, Catechol O-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Lovell, S, Mehzabeen, N, Battaile, K.P, Deng, Y, Hanzlik, R.P, Shams, I, Moskovitz, J.
Deposit date:2017-09-05
Release date:2018-09-12
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution
To be published
6AW9
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2.55A resolution structure of SAH bound catechol O-methyltransferase (COMT) L136M from Nannospalax galili
Descriptor: CALCIUM ION, Catechol O-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE
Authors:Lovell, S, Mehzabeen, N, Battaile, K.P, Deng, Y, Hanzlik, R.P, Shams, I, Moskovitz, J.
Deposit date:2017-09-05
Release date:2018-09-12
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Crystal structure of the catechol-o-methyl transferase (COMT) enzyme of the subterranean mole rat (Spalax) and the effect of L136M substitution
To be published
5IXE
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1.75A RESOLUTION STRUCTURE OF 5-Fluoroindole BOUND BETA-GLYCOSIDASE (W33G) FROM SULFOLOBUS SOLFATARICUS
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 5-fluoro-1H-indole, Beta-galactosidase, ...
Authors:Lovell, S, Battaile, K.P, Mehzabeen, N, Budiardjo, S.J, Karanicolas, J.
Deposit date:2016-03-23
Release date:2016-07-20
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Full and Partial Agonism of a Designed Enzyme Switch.
ACS Synth Biol, 5, 2016
7LKT
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1.50 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2k
Descriptor: (1R,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ...
Authors:Kashipathy, M.M, Lovell, S, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Nguyen, H.N, Baird, M.A, Kim, Y, Shadipeni, N, Chang, K.O, Groutas, W.C.
Deposit date:2021-02-02
Release date:2021-02-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structure-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
J.Med.Chem., 64, 2021
4H34
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Crystal structure of the tyrosine phosphatase SHP-2 with Q506P mutation
Descriptor: 1,2-ETHANEDIOL, GLYCEROL, Tyrosine-protein phosphatase non-receptor type 11
Authors:Qiu, W, Lin, A, Hutchinson, A, Romanov, V, Ruzanov, M, Thompson, C, Lam, K, Kisselman, G, Battaile, K, Chirgadze, N.Y.
Deposit date:2012-09-13
Release date:2013-10-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal structure of the tyrosine phosphatase SHP-2 with Q506P mutation
To be Published
7M02
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 17c
Descriptor: (1R,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ...
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O.
Deposit date:2021-03-10
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
7LZV
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 19b
Descriptor: (1R,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ...
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O.
Deposit date:2021-03-10
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
7M00
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 13c
Descriptor: (1R,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid, 3C-like proteinase
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O.
Deposit date:2021-03-10
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
6NTY
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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
7LZW
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 20b (deuterated analog of 19b)
Descriptor: (1R,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O.
Deposit date:2021-03-10
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
7LZZ
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 5c
Descriptor: (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O.
Deposit date:2021-03-10
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
7M03
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 18c
Descriptor: (1R,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase
Authors:Kashipathy, M.M, Lovell, S, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O.
Deposit date:2021-03-10
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
7LZY
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c
Descriptor: (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O.
Deposit date:2021-03-10
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
7M01
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 14c
Descriptor: (1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O.
Deposit date:2021-03-10
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021
7LZT
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Structure of SARS-CoV-2 3CL protease in complex with inhibitor 8b
Descriptor: (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid, 3C-like proteinase, ...
Authors:Lovell, S, Kashipathy, M.M, Battaile, K.P, Chamandi, S.D, Rathnayake, A.D, Kim, Y, Perera, K.D, Jesri, A.R.M, Nguyen, H.N, Baird, M.A, Miller, M.J, Groutas, W.C, Chang, K.O.
Deposit date:2021-03-10
Release date:2021-03-24
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.
J.Med.Chem., 64, 2021

224572

數據於2024-09-04公開中

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