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PDB: 522 results

8CZT
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Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 15d
Descriptor: 3C-like proteinase, [(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Authors:Liu, L, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O.
Deposit date:2022-05-25
Release date:2022-06-22
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
8CZX
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Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 17d
Descriptor: 3C-like proteinase, TETRAETHYLENE GLYCOL, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, ...
Authors:Machen, A.J, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O.
Deposit date:2022-05-25
Release date:2022-06-22
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
8CZW
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Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 15d
Descriptor: 3C-like proteinase, TETRAETHYLENE GLYCOL, [(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, ...
Authors:Machen, A.J, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O.
Deposit date:2022-05-25
Release date:2022-06-22
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
8DGY
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Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d (high resolution)
Descriptor: 3C-like proteinase, [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},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
Authors:Lovell, S, Liu, L, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O.
Deposit date:2022-06-24
Release date:2022-07-06
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
5T6D
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2.10 A resolution structure of Norovirus 3CL protease in complex with the dipeptidyl inhibitor 7l (hexagonal form)
Descriptor: 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L- alaninamide, Genome polyprotein
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:2023-10-04
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: 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[3-(4-methoxyphenoxy)propyl]sulfonyl}-L- alaninamide, Genome polyprotein
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:2023-10-04
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
7BZ0
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complex structure of alginate lyase AlyF-OU02 with G6
Descriptor: Alginate lyase AlyF-OU02, CALCIUM ION, alpha-L-gulopyranuronic acid-(1-4)-alpha-L-gulopyranuronic acid-(1-4)-alpha-L-gulopyranuronic acid-(1-4)-alpha-L-gulopyranuronic acid-(1-4)-alpha-L-gulopyranuronic acid-(1-4)-alpha-L-gulopyranuronic acid
Authors:Liu, W, Lyu, Q, Zhang, K.
Deposit date:2020-04-26
Release date:2021-03-10
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural insights into the substrate-binding cleft of AlyF reveal the first long-chain alginate-binding mode.
Acta Crystallogr D Struct Biol, 77, 2021
6G6O
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Crystal structure of the computationally designed Ika8 protein: crystal packing No.1 in P63
Descriptor: GLYCEROL, Ika8
Authors:Noguchi, H, Addy, C, Simoncini, D, Van Meervelt, L, Schiex, T, Zhang, K.Y.J, Tame, J.R.H, Voet, A.R.D.
Deposit date:2018-04-01
Release date:2018-11-28
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Computational design of symmetrical eight-bladed beta-propeller proteins.
IUCrJ, 6, 2019
6G6N
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Crystal structure of the computationally designed Tako8 protein in C2
Descriptor: Tako8
Authors:Noguchi, H, Addy, C, Simoncini, D, Van Meervelt, L, Schiex, T, Zhang, K.Y.J, Tame, J.R.H, Voet, A.R.D.
Deposit date:2018-04-01
Release date:2018-11-28
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.001 Å)
Cite:Computational design of symmetrical eight-bladed beta-propeller proteins.
IUCrJ, 6, 2019
6G6M
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Crystal structure of the computationally designed Tako8 protein in P42212
Descriptor: SULFATE ION, Tako8
Authors:Noguchi, H, Addy, C, Simoncini, D, Van Meervelt, L, Schiex, T, Zhang, K.Y.J, Tame, J.R.H, Voet, A.R.D.
Deposit date:2018-04-01
Release date:2018-11-28
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Computational design of symmetrical eight-bladed beta-propeller proteins.
IUCrJ, 6, 2019
6G6P
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Crystal structure of the computationally designed Ika8 protein: crystal packing No.2 in P63
Descriptor: Ika8
Authors:Noguchi, H, Addy, C, Simoncini, D, Van Meervelt, L, Schiex, T, Zhang, K.Y.J, Tame, J.R.H, Voet, A.R.D.
Deposit date:2018-04-01
Release date:2018-11-28
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Computational design of symmetrical eight-bladed beta-propeller proteins.
IUCrJ, 6, 2019
5T6G
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2.45 A resolution structure of Norovirus 3CL protease in complex with the dipeptidyl inhibitor 7m (hexagonal form)
Descriptor: 3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-(octylsulfonyl)-L-alaninamide, Genome polyprotein
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:2023-10-04
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
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: (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
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: (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, 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
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, SULFATE ION, 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
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:2023-09-27
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
7YHN
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ANTI-TUMOR AGENT Y48 IN COMPLEX WITH TUBULIN
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-methyl-3-[(4-methylphenyl)sulfonylamino]-~{N}-[(6-methylpyridin-3-yl)methyl]benzamide, GUANOSINE-5'-DIPHOSPHATE, ...
Authors:Du, T, Ji, M, Hou, Z, Lin, S, Zhang, J, Wu, D, Zhang, K, Lu, D, Xu, H, Chen, X.
Deposit date:2022-07-14
Release date:2023-07-26
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Optimization of Benzamide Derivatives as Potent and Orally Active Tubulin Inhibitors Targeting the Colchicine Binding Site.
J.Med.Chem., 65, 2022
6VGY
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2.05 A resolution structure of MERS 3CL protease in complex with inhibitor 6b
Descriptor: N~2~-{[(trans-4-ethylcyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide, Orf1a protein
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
Last modified:2023-10-11
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, 12, 2020
6VH3
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2.20 A resolution structure of MERS 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, Orf1a protein
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
Last modified:2023-10-11
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, 12, 2020
6VH2
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2.26 A resolution structure of MERS 3CL protease in complex with inhibitor 7i
Descriptor: 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, Orf1a protein
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
Last modified:2023-10-11
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, 12, 2020
6VH0
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1.95 A resolution structure of MERS 3CL protease in complex with inhibitor 6g
Descriptor: 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, Orf1a protein
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
Last modified:2023-10-11
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, 12, 2020
6VH1
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2.30 A resolution structure of MERS 3CL protease in complex with inhibitor 6h
Descriptor: N~2~-{[(4,4-difluorocyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide, Orf1a protein
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
Last modified:2023-10-11
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, 12, 2020
6VGZ
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2.25 A resolution structure of MERS 3CL protease in complex with inhibitor 6d
Descriptor: 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, Orf1a protein
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
Last modified:2023-10-11
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, 12, 2020
6W2A
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1.65 A resolution structure of SARS-CoV 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, 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
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
Last modified:2023-10-18
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, 12, 2020
1HZ5
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CRYSTAL STRUCTURES OF THE B1 DOMAIN OF PROTEIN L FROM PEPTOSTREPTOCOCCUS MAGNUS, WITH A TYROSINE TO TRYPTOPHAN SUBSTITUTION
Descriptor: PROTEIN L, ZINC ION
Authors:O'Neill, J.W, Kim, D.E, Baker, D, Zhang, K.Y.J.
Deposit date:2001-01-23
Release date:2001-04-04
Last modified:2023-08-09
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structures of the B1 domain of protein L from Peptostreptococcus magnus with a tyrosine to tryptophan substitution.
Acta Crystallogr.,Sect.D, 57, 2001
1HZ6
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CRYSTAL STRUCTURES OF THE B1 DOMAIN OF PROTEIN L FROM PEPTOSTREPTOCOCCUS MAGNUS WITH A TYROSINE TO TRYPTOPHAN SUBSTITUTION
Descriptor: PROTEIN L
Authors:O'Neill, J.W, Kim, D.E, Baker, D, Zhang, K.Y.J.
Deposit date:2001-01-23
Release date:2001-04-04
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structures of the B1 domain of protein L from Peptostreptococcus magnus with a tyrosine to tryptophan substitution.
Acta Crystallogr.,Sect.D, 57, 2001

223790

数据于2024-08-14公开中

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