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6VP0
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BU of 6vp0 by Molmil
Human Diacylglycerol Acyltransferase 1 in complex with oleoyl-CoA
Descriptor: (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, Diacylglycerol O-acyltransferase 1, Lauryl Maltose Neopentyl Glycol, ...
Authors:Wang, L, Qian, H, Han, Y, Nian, Y, Ren, Z, Zhang, H, Hu, L, Prasad, B.V.V, Yan, N, Zhou, M.
Deposit date:2020-02-01
Release date:2020-05-13
Last modified:2023-12-13
Method:ELECTRON MICROSCOPY (3.1 Å)
Cite:Structure and mechanism of human diacylglycerol O-acyltransferase 1.
Nature, 581, 2020
6FV1
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BU of 6fv1 by Molmil
Structure of human coronavirus NL63 main protease in complex with the alpha-ketoamide (S)-N-((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)-2-cinnamamido-4-methylpentanamide (cinnamoyl-leucine-GlnLactam-CO-CO-NH-benzyl)
Descriptor: (2~{S})-4-methyl-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide, 3C-like proteinase, DIMETHYL SULFOXIDE, ...
Authors:Zhang, L, Hilgenfeld, R.
Deposit date:2018-02-28
Release date:2019-03-20
Last modified:2021-04-28
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Alpha-ketoamides as broad-spectrum inhibitors of coronavirus and enterovirus replication Structure-based design, synthesis, and activity assessment.
J.Med.Chem., 2020
6FV2
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BU of 6fv2 by Molmil
Structure of human coronavirus NL63 main protease in complex with the alpha-ketoamide (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide (cinnamoyl-phenylalanine-GlnLactam-CO-CO-NH-benzyl)
Descriptor: (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide, 3C-like proteinase, GLYCEROL
Authors:Zhang, L, Hilgenfeld, R.
Deposit date:2018-02-28
Release date:2019-03-20
Last modified:2021-04-28
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Alpha-ketoamides as broad-spectrum inhibitors of coronavirus and enterovirus replication Structure-based design, synthesis, and activity assessment.
J.Med.Chem., 2020
5N19
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BU of 5n19 by Molmil
Structure of SARS coronavirus main protease in complex with the alpha-ketoamide (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide
Descriptor: (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide, DIMETHYL SULFOXIDE, SARS coronavirus main protease
Authors:Zhang, L, Ma, Q, Hilgenfeld, R.
Deposit date:2017-02-05
Release date:2018-02-28
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Alpha-ketoamides as broad-spectrum inhibitors of coronavirus and enterovirus replication
To Be Published
5N5O
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BU of 5n5o by Molmil
Structure of SARS coronavirus main protease in complex with the alpha-ketoamide (S)-N-benzyl-3-((S)-2-cinnamamido-3-cyclopropylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide (Cinnamoyl-cyclopropylalanine-GlnLactam-CO-CO-NH-benzyl)
Descriptor: (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)butanamide, Replicase polyprotein 1ab
Authors:Zhang, L, Hilgenfeld, R.
Deposit date:2017-02-14
Release date:2018-03-07
Method:X-RAY DIFFRACTION (2 Å)
Cite:Alpha-ketoamides as broad-spectrum inhibitors of coronavirus and enterovirus replication
To Be Published
5NH0
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BU of 5nh0 by Molmil
Structure of human coronavirus NL63 main protease in complex with the alpha-ketoamide tert-Butyl ((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)b- utan-2-yl)carbamate (tert-butyl -GlnLactam-CO-CO-NH-benzyl)
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Zhang, L, Hilgenfeld, R.
Deposit date:2017-03-21
Release date:2018-05-16
Last modified:2021-04-28
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Alpha-ketoamides as broad-spectrum inhibitors of coronavirus and enterovirus replication
To Be Published
5NFS
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BU of 5nfs by Molmil
Structure of coxsackievirus B3 3C protease in complex with the alpha-ketoamide (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide (cinnamoyl-phenylalanine-GlnLactam-CO-CO-NH-benzyl)
Descriptor: (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide, Genome polyprotein
Authors:Ma, Q, Zhang, L, Hilgenfeld, R.
Deposit date:2017-03-15
Release date:2018-05-16
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Alpha-ketoamides as broad-spectrum inhibitors of coronavirus and enterovirus replication
To Be Published
7DNC
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BU of 7dnc by Molmil
Crystal structure of EV71 3C proteinase in complex with a novel inhibitor
Descriptor: 3C protease, ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide
Authors:Xie, H, Su, H.X, Li, M.J, Xu, Y.C.
Deposit date:2020-12-09
Release date:2021-05-05
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Design, Synthesis, and Biological Evaluation of Peptidomimetic Aldehydes as Broad-Spectrum Inhibitors against Enterovirus and SARS-CoV-2.
J.Med.Chem., 65, 2022
6BVG
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BU of 6bvg by Molmil
Crystal structure of bcMalT T280C-E54C crosslinked by divalent mercury
Descriptor: MERCURY (II) ION, Protein-N(Pi)-phosphohistidine-sugar phosphotransferase (Enzyme II of the phosphotransferase system) (PTS system glucose-specific IIBC component), alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
Authors:Ren, Z, Zhou, M.
Deposit date:2017-12-12
Release date:2018-05-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structure of an EIIC sugar transporter trapped in an inward-facing conformation.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018

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