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7WO1
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Discovery of SARS-CoV-2 3CLpro peptidomimetic inhibitors through H41-specific protein-ligand interactions
分子名称: 3C-like proteinase, N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]cyclohexanecarboxamide
著者Wang, Y, Ye, S.
登録日2022-01-20
公開日2022-04-13
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Discovery of SARS-CoV-2 3CL Pro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein-Ligand Interactions.
Int J Mol Sci, 23, 2022
7WO3
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SARS-CoV-2 3CLpro
分子名称: (2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]pentanamide, 3C-like proteinase
著者Wang, Y, Ye, S.
登録日2022-01-20
公開日2022-04-13
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.01 Å)
主引用文献Discovery of SARS-CoV-2 3CL Pro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein-Ligand Interactions.
Int J Mol Sci, 23, 2022
5TOS
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Botrytis-induced kinase 1 (BIK1) from Arabidopsis thaliana
分子名称: Serine/threonine-protein kinase BIK1
著者Hurlburt, N.K, Lal, N.K, Fisher, A.J.
登録日2016-10-18
公開日2018-04-18
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献The Receptor-like Cytoplasmic Kinase BIK1 Localizes to the Nucleus and Regulates Defense Hormone Expression during Plant Innate Immunity.
Cell Host Microbe, 23, 2018
5TE6
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Crystal Structure of Broadly Neutralizing VRC01-class Antibody N6 in Complex with HIV-1 Clade AE Strain 93TH057 gp120 Core
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Heavy chain of N6, ...
著者Zhou, T, Kwong, P.D.
登録日2016-09-20
公開日2016-11-16
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Identification of a CD4-Binding-Site Antibody to HIV that Evolved Near-Pan Neutralization Breadth.
Immunity, 45, 2016
5TE4
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Crystal Structure of Broadly Neutralizing VRC01-class Antibody N6 in Complex with HIV-1 Clade G Strain X2088 gp120 Core
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, (R,R)-2,3-BUTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Zhou, T, Kwong, P.D.
登録日2016-09-20
公開日2016-11-23
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Identification of a CD4-Binding-Site Antibody to HIV that Evolved Near-Pan Neutralization Breadth.
Immunity, 45, 2016
5TE7
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Crystal Structure of Broadly Neutralizing VRC01-class Antibody N6 in Complex with HIV-1 Clade C Strain DU172.17 gp120 Core
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
著者Zhou, T, Kwong, P.D.
登録日2016-09-20
公開日2016-11-16
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Identification of a CD4-Binding-Site Antibody to HIV that Evolved Near-Pan Neutralization Breadth.
Immunity, 45, 2016
7WO2
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SARS-CoV-2 3CLPro Peptidomimetic Inhibitor TPM5
分子名称: 3C-like proteinase, N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S}-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]furan-2-carboxamide
著者Wang, Y, Ye, S.
登録日2022-01-20
公開日2022-12-28
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Discovery of SARS-CoV-2 3CL Pro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein-Ligand Interactions.
Int J Mol Sci, 23, 2022
3SE9
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BU of 3se9 by Molmil
Crystal structure of broadly and potently neutralizing antibody VRC-PG04 in complex with HIV-1 gp120
分子名称: (R,R)-2,3-BUTANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Kwong, P.D, Zhou, T.
登録日2011-06-10
公開日2011-08-10
最終更新日2021-04-07
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Focused evolution of HIV-1 neutralizing antibodies revealed by structures and deep sequencing.
Science, 333, 2011
3SE8
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Crystal structure of broadly and potently neutralizing antibody VRC03 in complex with HIV-1 gp120
分子名称: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Kwong, P.D, Zhou, T.
登録日2011-06-10
公開日2011-08-10
最終更新日2021-04-07
実験手法X-RAY DIFFRACTION (1.895 Å)
主引用文献Focused evolution of HIV-1 neutralizing antibodies revealed by structures and deep sequencing.
Science, 333, 2011
3PPE
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BU of 3ppe by Molmil
Crystal structure of chicken VE-cadherin EC1-2
分子名称: CALCIUM ION, Vascular endothelial cadherin
著者Brasch, J, Harrison, O.J, Ahlsen, G, Carnally, S.M, Henderson, R.M, Honig, B, Shapiro, L.S.
登録日2010-11-24
公開日2011-02-02
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure and binding mechanism of vascular endothelial cadherin: a divergent classical cadherin.
J.Mol.Biol., 408, 2011
4JPW
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BU of 4jpw by Molmil
Crystal structure of broadly and potently neutralizing antibody 12a21 in complex with hiv-1 strain 93th057 gp120 mutant
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HEAVY CHAIN OF ANTIBODY 12A21, ...
著者Acharya, P, Luongo, T, Zhou, T, Kwong, P.D.
登録日2013-03-19
公開日2013-04-17
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.904 Å)
主引用文献Somatic mutations of the immunoglobulin framework are generally required for broad and potent HIV-1 neutralization.
Cell(Cambridge,Mass.), 153, 2013
7UKM
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BU of 7ukm by Molmil
Cryo-EM structure of Antibody 12-19 in complex with prefusion SARS-CoV-2 Spike glycoprotein
分子名称: 12-19 Fab Heavy Chain, 12-19 Fab Light Chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Casner, R.G, Shapiro, L.
登録日2022-04-01
公開日2023-10-04
実験手法ELECTRON MICROSCOPY (3.03 Å)
主引用文献Structure and Neutralization of two quaternary SARS-CoV-2 omicron antibodies
To Be Published
3SNK
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Crystal structure of a Response regulator CheY-like protein (mll6475) from MESORHIZOBIUM LOTI at 2.02 A resolution
分子名称: Response regulator CheY-like protein, SULFATE ION
著者Joint Center for Structural Genomics (JCSG)
登録日2011-06-29
公開日2011-07-20
最終更新日2023-02-01
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Crystal structure of a Response regulator CheY-like protein (mll6475) from MESORHIZOBIUM LOTI at 2.02 A resolution
To be published
3T6K
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BU of 3t6k by Molmil
Crystal structure of a putative response regulator (Caur_3799) from Chloroflexus aurantiacus J-10-fl at 1.86 A resolution
分子名称: 1,2-ETHANEDIOL, Response regulator receiver, SULFATE ION
著者Joint Center for Structural Genomics (JCSG)
登録日2011-07-28
公開日2011-09-07
最終更新日2023-02-01
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Crystal structure of a Hypothetical RESPONSE REGULATOR (Caur_3799) from Chloroflexus aurantiacus J-10-fl at 1.86 A resolution
To be published
3TGR
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Crystal structure of unliganded HIV-1 clade C strain C1086 gp120 core
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, HIV-1 clade C1086 gp120
著者Kwon, Y.D, Kwong, P.D.
登録日2011-08-17
公開日2012-04-04
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Unliganded HIV-1 gp120 core structures assume the CD4-bound conformation with regulation by quaternary interactions and variable loops.
Proc.Natl.Acad.Sci.USA, 109, 2012
3TGT
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Crystal structure of unliganded HIV-1 clade A/E strain 93TH057 gp120 core
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HIV-1 clade A/E 93TH057 gp120
著者Kwon, Y.D, Kwong, P.D.
登録日2011-08-17
公開日2012-04-04
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Unliganded HIV-1 gp120 core structures assume the CD4-bound conformation with regulation by quaternary interactions and variable loops.
Proc.Natl.Acad.Sci.USA, 109, 2012
3TGQ
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BU of 3tgq by Molmil
Crystal structure of unliganded HIV-1 clade B strain YU2 gp120 core
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, HIV-1 YU2 gp120
著者Kwon, Y.D, Kwong, P.D.
登録日2011-08-17
公開日2012-04-04
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (3.4 Å)
主引用文献Unliganded HIV-1 gp120 core structures assume the CD4-bound conformation with regulation by quaternary interactions and variable loops.
Proc.Natl.Acad.Sci.USA, 109, 2012
3TGS
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BU of 3tgs by Molmil
Crystal structure of HIV-1 clade C strain C1086 gp120 core in complex with NBD-556
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, HIV-1 clade C1086 gp120 core, N-(4-chlorophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide
著者Kwon, Y.D, Kwong, P.D.
登録日2011-08-17
公開日2012-04-04
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Unliganded HIV-1 gp120 core structures assume the CD4-bound conformation with regulation by quaternary interactions and variable loops.
Proc.Natl.Acad.Sci.USA, 109, 2012
3TIH
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BU of 3tih by Molmil
Crystal structure of unliganded HIV-1 clade C strain ZM109F.PB4 gp120 core
分子名称: HIV-1 clade C ZM109F.PB4 gp120
著者Kwon, Y.D, Kwong, P.D.
登録日2011-08-20
公開日2012-04-04
最終更新日2017-11-08
実験手法X-RAY DIFFRACTION (4 Å)
主引用文献Unliganded HIV-1 gp120 core structures assume the CD4-bound conformation with regulation by quaternary interactions and variable loops.
Proc.Natl.Acad.Sci.USA, 109, 2012
7DHJ
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BU of 7dhj by Molmil
The co-crystal structure of SARS-CoV-2 main protease with the peptidomimetic inhibitor (S)-2-cinnamamido-N-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)pent-4-ynamide
分子名称: (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pent-4-ynamide, 3C-like proteinase
著者Shang, L.Q, Wang, H, Deng, W.L, Xing, S, Wang, Y.X.
登録日2020-11-15
公開日2021-11-24
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.962 Å)
主引用文献The structure-based design of peptidomimetic inhibitors against SARS-CoV-2 3C like protease as Potent anti-viral drug candidate.
Eur.J.Med.Chem., 238, 2022
7DGB
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BU of 7dgb by Molmil
The co-crystal structure of SARS-CoV-2 main protease with (S)-2-cinnamamido-4-methyl-N-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)pentanamide
分子名称: (2~{S})-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide, 3C-like proteinase
著者Shang, L.Q, Wang, H.
登録日2020-11-11
公開日2021-11-24
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.678 Å)
主引用文献The structure-based design of peptidomimetic inhibitors against SARS-CoV-2 3C like protease as Potent anti-viral drug candidate.
Eur.J.Med.Chem., 238, 2022
7DGH
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BU of 7dgh by Molmil
The co-crystal structure of SARS-CoV-2 main protease with peptidomimetic inhibitor N-((S)-3-methyl-1-(((S)-4-methyl-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopiperidin-3-yl)propan-2-yl)amino)pentan-2-yl)amino)-1-oxobutan-2-yl)-2-naphthamide
分子名称: 3C-like proteinase, ~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]naphthalene-2-carboxamide
著者Shang, L.Q, Wang, H.
登録日2020-11-11
公開日2021-11-24
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.968 Å)
主引用文献The structure-based design of peptidomimetic inhibitors against SARS-CoV-2 3C like protease as Potent anti-viral drug candidate.
Eur.J.Med.Chem., 238, 2022
7DGF
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The co-crystal structure of SARS-CoV-2 main protease with peptidomimetic inhibitor (S)-2-cinnamamido-N-((S)-1-oxo-3-((S)-2-oxopiperidin-3-yl)propan-2-yl)hexanamide
分子名称: (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide, 3C-like proteinase
著者Shang, L.Q, Wang, H.
登録日2020-11-11
公開日2021-11-24
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.639 Å)
主引用文献The structure-based design of peptidomimetic inhibitors against SARS-CoV-2 3C like protease as Potent anti-viral drug candidate.
Eur.J.Med.Chem., 238, 2022
7DGG
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The co-crystal structure of SARS-CoV-2 main protease with (S)-2-cinnamamido-N-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)hexanamide
分子名称: (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide, 3C-like proteinase
著者Shang, L.Q, Wang, H.
登録日2020-11-11
公開日2021-11-24
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.004 Å)
主引用文献The structure-based design of peptidomimetic inhibitors against SARS-CoV-2 3C like protease as Potent anti-viral drug candidate.
Eur.J.Med.Chem., 238, 2022
7DGI
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The co-crystal structure of SARS-CoV-2 main protease with peptidomimetic inhibitor N-((S)-3-methyl-1-(((S)-4-methyl-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopiperidin-3-yl)propan-2-yl)amino)pentan-2-yl)amino)-1-oxobutan-2-yl)-4-nitrobenzamide
分子名称: 3C-like proteinase, ~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-4-nitro-benzamide
著者Shang, L.Q, Wang, H.
登録日2020-11-11
公開日2021-11-24
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.898 Å)
主引用文献The structure-based design of peptidomimetic inhibitors against SARS-CoV-2 3C like protease as Potent anti-viral drug candidate.
Eur.J.Med.Chem., 238, 2022

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