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8H3K
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BU of 8h3k by Molmil
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (L50F and E166V) in Complex with Inhibitor Enstrelvir
分子名称: 3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM, 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, ...
著者Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H.
登録日2022-10-08
公開日2023-10-11
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
4QBS
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BU of 4qbs by Molmil
Crystal structure of DNMT3a ADD domain E545R mutant bound to H3T3ph peptide
分子名称: DNA (cytosine-5)-methyltransferase 3A, Histone H3, SULFATE ION, ...
著者Wang, H, Li, H.
登録日2014-05-08
公開日2015-05-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Engineering of a histone-recognition domain in a de novo DNA methyltransferase alters the epigenetic landscape of ESCs
To be Published
4QBR
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BU of 4qbr by Molmil
Crystal structure of DNMT3a ADD domain G550D mutant bound to H3 peptide
分子名称: DNA (cytosine-5)-methyltransferase 3A, Histone H3, ZINC ION
著者Wang, H, Li, H.
登録日2014-05-08
公開日2015-05-13
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.902 Å)
主引用文献Engineering of a histone-recognition domain in a de novo DNA methyltransferase alters the epigenetic landscape of ESCs
To be Published
4IQ8
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BU of 4iq8 by Molmil
Crystal structure of glyceraldehyde-3-phosphate dehydrogenase 3 from Saccharomyces cerevisiae
分子名称: Glyceraldehyde-3-phosphate dehydrogenase 3
著者Wang, H, Liu, Q, Niu, L, Teng, M, Li, X.
登録日2013-01-11
公開日2013-02-06
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.49 Å)
主引用文献Preliminary crystallographic analysis of glyceraldehyde-3-phosphate dehydrogenase 3 from Saccharomyces cerevisiae.
Acta Crystallogr.,Sect.F, 68, 2012
5DJU
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BU of 5dju by Molmil
Crystal structure of LOV2 (C450A) domain in complex with Zdk3
分子名称: CHLORIDE ION, Engineered protein, Zdk3 affibody, ...
著者Tarnawski, M, Wang, H, Yumerefendi, H, Hahn, K.M, Schlichting, I.
登録日2015-09-02
公開日2016-07-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献LOVTRAP: an optogenetic system for photoinduced protein dissociation.
Nat.Methods, 13, 2016
5DJT
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BU of 5djt by Molmil
Crystal structure of LOV2 (C450A) domain in complex with Zdk2
分子名称: CHLORIDE ION, COPPER (II) ION, Engineered protein, ...
著者Tarnawski, M, Wang, H, Yumerefendi, H, Hahn, K.M, Schlichting, I.
登録日2015-09-02
公開日2016-07-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献LOVTRAP: an optogenetic system for photoinduced protein dissociation.
Nat.Methods, 13, 2016
7YRN
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BU of 7yrn by Molmil
Cyro-EM structure of HCMV glycoprotein B in complex with 1B03 Fab
分子名称: 1B03 Fab antibody Heavy Chain, 1B03 Fab antibody Light Chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Wang, H, Zhu, S, Liao, H.
登録日2022-08-10
公開日2023-08-16
実験手法ELECTRON MICROSCOPY (2.99 Å)
主引用文献Cyro-EM structure of HCMV glycoprotein B in complex with 1B03 Fab
To Be Published
6LHE
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BU of 6lhe by Molmil
Crystal Structure of Gold-bound NDM-1
分子名称: GOLD ION, Metallo-beta-lactamase type 2, SULFATE ION
著者Wang, H, Sun, H, Wang, M.
登録日2019-12-07
公開日2020-09-16
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.206 Å)
主引用文献Resensitizing carbapenem- and colistin-resistant bacteria to antibiotics using auranofin.
Nat Commun, 11, 2020
2DUC
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BU of 2duc by Molmil
Crystal structure of SARS coronavirus main proteinase(3CLPRO)
分子名称: Replicase polyprotein 1ab
著者Wang, H, Kim, Y.T, Muramatsu, T, Takemoto, C, Shirouzu, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI)
登録日2006-07-21
公開日2007-07-24
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献SARS-CoV 3CL protease cleaves its C-terminal autoprocessing site by novel subsite cooperativity
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
5EFW
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BU of 5efw by Molmil
Crystal structure of LOV2-Zdk1 - the complex of oat LOV2 and the affibody protein Zdark1
分子名称: FLAVIN MONONUCLEOTIDE, NPH1-1, SULFATE ION, ...
著者Winkler, A, Wang, H, Hartmann, E, Hahn, K, Schlichting, I.
登録日2015-10-26
公開日2016-07-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献LOVTRAP: an optogenetic system for photoinduced protein dissociation.
Nat.Methods, 13, 2016
2QLK
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BU of 2qlk by Molmil
Adenovirus AD35 fibre head
分子名称: Fiber, GLYCEROL
著者Liaw, Y.-C, Amiraslanov, I, Wang, H, Lieber, A.
登録日2007-07-13
公開日2008-02-19
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Identification of CD46 binding sites within the adenovirus serotype 35 fiber knob
J.Virol., 81, 2007
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
5F7H
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BU of 5f7h by Molmil
Human T-cell immunoglobulin and mucin domain protein 4 (hTIM-4) complex with phosphoserine
分子名称: CALCIUM ION, PHOSPHOSERINE, T-cell immunoglobulin and mucin domain-containing protein 4
著者Gao, G.F, Lu, G, Wang, H, Qi, J.
登録日2015-12-08
公開日2016-02-03
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Crystal structures of human TIM members: Ebolavirus entry-enhancing receptors
Chin.Sci.Bull., 60, 2015
4HN2
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BU of 4hn2 by Molmil
Crystal structure of the catalytic domain of human diphosphoinositol pentakisphosphate kinase 2 (PPIP5K2) in complex with AMPPNP and a substrate analog 5PA-IP5
分子名称: (2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}ethyl)phosphonic acid, Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2, MAGNESIUM ION, ...
著者Wang, H.
登録日2012-10-18
公開日2012-10-31
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献First synthetic analogues of diphosphoinositol polyphosphates: interaction with PP-InsP(5) kinase.
Chem.Commun.(Camb.), 48, 2012
5B6O
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BU of 5b6o by Molmil
Crystal structure of MS8104
分子名称: 3C-like proteinase
著者Wang, H, Kim, Y, Muramatsu, T, Takemoto, C, Shirouzu, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI)
登録日2016-05-31
公開日2016-06-15
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.202 Å)
主引用文献SARS-CoV 3CL protease cleaves its C-terminal autoprocessing site by novel subsite cooperativity
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
5BYB
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BU of 5byb by Molmil
Crystal structure of the catalytic domain of human diphosphoinositol pentakisphosphate kinase 2 (PPIP5K2) in complex with ADP and 1,5-(PA)2-IP4
分子名称: 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ...
著者Wang, H, Shears, S.B.
登録日2015-06-10
公開日2015-07-22
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Synthetic tools for studying the chemical biology of InsP8.
Chem.Commun.(Camb.), 51, 2015
5BYA
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BU of 5bya by Molmil
Crystal structure of the catalytic domain of human diphosphoinositol pentakisphosphate kinase 2 (PPIP5K2) in complex with ADP and 1,5-(PCP)2-IP4
分子名称: 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-5'-DIPHOSPHATE, ...
著者Wang, H, Shears, S.B.
登録日2015-06-10
公開日2015-07-22
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Synthetic tools for studying the chemical biology of InsP8.
Chem.Commun.(Camb.), 51, 2015
5DGH
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BU of 5dgh by Molmil
Crystal structure of the catalytic domain of human diphosphoinositol pentakisphosphate kinase 2 (PPIP5K2) in complex with AMP-PNP and 5-(PCP)-IP5
分子名称: 1,2-ETHANEDIOL, ACETATE ION, Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2, ...
著者Wang, H, Shears, S.B.
登録日2015-08-27
公開日2016-08-10
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Cellular Cations Control Conformational Switching of Inositol Pyrophosphate Analogues.
Chemistry, 22, 2016
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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BU of 7dgf by Molmil
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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BU of 7dgg by Molmil
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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BU of 7dgi 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)-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
5DGI
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BU of 5dgi by Molmil
Crystal structure of the catalytic domain of human diphosphoinositol pentakisphosphate kinase 2 (PPIP5K2) in complex with ADP and 3,5-(PCP)2-IP4
分子名称: 1,2-ETHANEDIOL, 3,5-di-methylenebisphosphonate inositol tetrakisphosphate, ACETATE ION, ...
著者Wang, H, Shears, S.B.
登録日2015-08-27
公開日2016-08-10
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Cellular Cations Control Conformational Switching of Inositol Pyrophosphate Analogues.
Chemistry, 22, 2016
5WH5
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BU of 5wh5 by Molmil
Crystal structure of the PDE4D2 catalytic domain in complex with inhibitor (R)-Zl-n-91
分子名称: 1-[4-(difluoromethoxy)-3-{[(3R)-oxolan-3-yl]oxy}phenyl]-3-methylbutan-1-one, MAGNESIUM ION, ZINC ION, ...
著者Wang, H.
登録日2017-07-14
公開日2018-07-18
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Identification of a PDE4-Specific Pocket for the Design of Selective Inhibitors.
Biochemistry, 57, 2018

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