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8HDV
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BU of 8hdv by Molmil
De novo design cavitated protein without predefined topology
分子名称: De novo design cavitated protein
著者Hu, X, Xu, Y.
登録日2022-11-06
公開日2023-01-18
最終更新日2024-04-24
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献De novo design of cavity-containing proteins with a backbone-centered neural network energy function.
Structure, 32, 2024
5C93
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BU of 5c93 by Molmil
Histidine kinase with ATP
分子名称: Histidine kinase, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, SULFATE ION
著者Cai, Y.
登録日2015-06-26
公開日2016-07-27
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.518 Å)
主引用文献Conformational dynamics of the essential sensor histidine kinase WalK.
Acta Crystallogr D Struct Biol, 73, 2017
5DRB
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BU of 5drb by Molmil
Crystal structure of WNK1 in complex with WNK463
分子名称: N-tert-butyl-1-(1-{5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyridin-2-yl}piperidin-4-yl)-1H-imidazole-5-carboxamide, Serine/threonine-protein kinase WNK1
著者Kohls, D, Xie, X.
登録日2015-09-15
公開日2016-09-07
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Small-molecule WNK inhibition regulates cardiovascular and renal function.
Nat.Chem.Biol., 12, 2016
7EWK
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BU of 7ewk by Molmil
Barley photosystem I-LHCI-Lhca6 supercomplex
分子名称: (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ...
著者Wang, W.D, Shen, L, Tang, K, Han, G.Y, Zhang, X, Shen, J.R.
登録日2021-05-25
公開日2022-01-12
最終更新日2024-06-05
実験手法ELECTRON MICROSCOPY (3.88 Å)
主引用文献Architecture of the chloroplast PSI-NDH supercomplex in Hordeum vulgare.
Nature, 601, 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
7F9O
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BU of 7f9o by Molmil
PSI-NDH supercomplex of Barley
分子名称: (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, ...
著者Wang, W.D, Shen, L, Tang, K, Han, G.Y, Shen, J.R, Zhang, X.
登録日2021-07-04
公開日2021-12-22
最終更新日2024-10-16
実験手法ELECTRON MICROSCOPY (4.5 Å)
主引用文献Architecture of the chloroplast PSI-NDH supercomplex in Hordeum vulgare.
Nature, 601, 2022
7EW6
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BU of 7ew6 by Molmil
Barley photosystem I-LHCI-Lhca5 supercomplex
分子名称: (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ...
著者Wang, W.D, Shen, L, Tang, K, Han, G.Y, Zhang, X, Shen, J.R.
登録日2021-05-24
公開日2021-12-22
最終更新日2022-02-09
実験手法ELECTRON MICROSCOPY (3.4 Å)
主引用文献Architecture of the chloroplast PSI-NDH supercomplex in Hordeum vulgare.
Nature, 601, 2022
7EU3
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BU of 7eu3 by Molmil
Chloroplast NDH complex
分子名称: 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, BETA-CAROTENE, ...
著者Wang, W.D, Shen, L, Tang, K, Han, G.Y, Zhang, X, Shen, J.R.
登録日2021-05-15
公開日2021-12-29
最終更新日2022-02-09
実験手法ELECTRON MICROSCOPY (3.7 Å)
主引用文献Architecture of the chloroplast PSI-NDH supercomplex in Hordeum vulgare.
Nature, 601, 2022
3OF6
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BU of 3of6 by Molmil
Human pre-T cell receptor crystal structure
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Pre T-cell antigen receptor alpha, T cell receptor beta chain
著者Pang, S.S.
登録日2010-08-13
公開日2010-10-20
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献The structural basis for autonomous dimerization of the pre-T-cell antigen receptor
Nature, 467, 2010
3SE8
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BU of 3se8 by Molmil
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
3SDN
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BU of 3sdn by Molmil
Structure of G65I sperm whale myoglobin mutant
分子名称: 1,2-ETHANEDIOL, ACETATE ION, Myoglobin, ...
著者Lebioda, L, Huang, X.
登録日2011-06-09
公開日2011-11-02
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Amphitrite ornata Dehaloperoxidase (DHP): Investigations of Structural Factors That Influence the Mechanism of Halophenol Dehalogenation Using "Peroxidase-like" Myoglobin Mutants and "Myoglobin-like" DHP Mutants.
Biochemistry, 50, 2011
8GP7
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BU of 8gp7 by Molmil
Structure of Trioxacarcin A covalently bound to RET G4-DNA
分子名称: DNA (5'-D(*GP*GP*GP*GP*CP*GP*GP*GP*GP*CP*GP*GP*GP*GP*CP*GP*GP*GP*GP*T)-3'), Trioxacarcin A, bound form
著者Yin, S, Cao, C.
登録日2022-08-25
公開日2023-09-06
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Trioxacarcin A Interactions with G-Quadruplex DNA Reveal Its Potential New Targets as an Anticancer Agent.
J.Med.Chem., 66, 2023
5Y1Y
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BU of 5y1y by Molmil
Complex structure of nitroxoline with the first bromodomain of BRD4
分子名称: 5-nitroquinolin-8-ol, Bromodomain-containing protein 4
著者Jiang, H, Luo, C.
登録日2017-07-21
公開日2017-11-15
最終更新日2024-03-27
実験手法X-RAY DIFFRACTION (1.912 Å)
主引用文献Discovery of novel BET inhibitors by drug repurposing of nitroxoline and its analogues.
Org. Biomol. Chem., 15, 2017
7JOV
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BU of 7jov by Molmil
CRYSTAL STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE 2 (ROCK2) IN COMPLEX WITH A PHENYLPYRAZOLE AMIDE INHIBITOR
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide, ...
著者Muckelbauer, J.K.
登録日2020-08-07
公開日2020-09-02
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.586 Å)
主引用文献Discovery of a phenylpyrazole amide ROCK inhibitor as a tool molecule for in vivo studies.
Bioorg.Med.Chem.Lett., 30, 2020
7E2W
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BU of 7e2w by Molmil
Crystal structure of isocitrate dehydrogenase from Ostreococcus tauri in complex with isocitrate and magnesium(II)
分子名称: CITRATE ANION, GLYCEROL, ISOCITRIC ACID, ...
著者Zhu, G.P, Tang, W.G, Wang, P.
登録日2021-02-07
公開日2021-05-19
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal structures of NAD + -linked isocitrate dehydrogenase from the green alga Ostreococcus tauri and its evolutionary relationship with eukaryotic NADP + -linked homologs.
Arch.Biochem.Biophys., 708, 2021
7EK4
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BU of 7ek4 by Molmil
prawn ferritin to coordinate with heavy metal ions
分子名称: FE (III) ION, Ferritin, MERCURY (II) ION
著者Wang, Y, Zang, J.
登録日2021-04-03
公開日2021-12-29
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural Insights for the Stronger Ability of Shrimp Ferritin to Coordinate with Heavy Metal Ions as Compared to Human H-Chain Ferritin.
Int J Mol Sci, 22, 2021
7EK7
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BU of 7ek7 by Molmil
prawn ferritin to coordinate with heavy metal ions
分子名称: Ferritin, MERCURY (II) ION
著者Wang, Y, Zang, J.
登録日2021-04-04
公開日2021-12-29
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structural Insights for the Stronger Ability of Shrimp Ferritin to Coordinate with Heavy Metal Ions as Compared to Human H-Chain Ferritin.
Int J Mol Sci, 22, 2021
7EK5
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BU of 7ek5 by Molmil
prawn ferritin to coordinate with heavy metal ions
分子名称: CADMIUM ION, FE (III) ION, Ferritin
著者Wang, Y, Zang, J.
登録日2021-04-03
公開日2021-12-29
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Structural Insights for the Stronger Ability of Shrimp Ferritin to Coordinate with Heavy Metal Ions as Compared to Human H-Chain Ferritin.
Int J Mol Sci, 22, 2021
7JOU
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BU of 7jou by Molmil
CRYSTAL STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE 1 (ROCK1) IN COMPLEX WITH A PHENYLPYRAZOLE AMIDE INHIBITOR
分子名称: N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide, Rho-associated protein kinase 1
著者Muckelbauer, J.K.
登録日2020-08-07
公開日2020-09-02
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (3.318 Å)
主引用文献Discovery of a phenylpyrazole amide ROCK inhibitor as a tool molecule for in vivo studies.
Bioorg.Med.Chem.Lett., 30, 2020
5T18
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BU of 5t18 by Molmil
Crystal structure of Bruton agammabulinemia tyrosine kinase complexed with BMS-986142 aka (2s)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1h-carbazole-8-carboxamide
分子名称: 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide, Tyrosine-protein kinase BTK
著者Muckelbauer, J.K.
登録日2016-08-18
公開日2017-03-08
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Discovery of 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide (BMS-986142): A Reversible Inhibitor of Bruton's Tyrosine Kinase (BTK) Conformationally Constrained by Two Locked Atropisomers.
J. Med. Chem., 59, 2016
8G30
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BU of 8g30 by Molmil
N2 neuraminidase of A/Tanzania/205/2010 H3N2 in complex with 4 FNI19 Fab molecules
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, FNI19 Fab heavy chain, ...
著者Dang, H.V, Snell, G.
登録日2023-02-06
公開日2023-05-31
最終更新日2023-06-28
実験手法ELECTRON MICROSCOPY (3.1 Å)
主引用文献A pan-influenza antibody inhibiting neuraminidase via receptor mimicry.
Nature, 618, 2023
8G3O
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BU of 8g3o by Molmil
N2 neuraminidase of A/Hong_Kong/2671/2019 in complex with 3 FNI9 Fab molecules
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
著者Dang, H.V, Snell, G.
登録日2023-02-08
公開日2023-05-31
最終更新日2024-10-30
実験手法ELECTRON MICROSCOPY (3.1 Å)
主引用文献A pan-influenza antibody inhibiting neuraminidase via receptor mimicry.
Nature, 618, 2023
8G3Q
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BU of 8g3q by Molmil
N2 neuraminidase of A/Tanzania/205/2010 H3N2 in complex with 3 FNI17 Fab molecules
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, FNI17 Fab heavy chain, ...
著者Dang, H.V, Snell, G.
登録日2023-02-08
公開日2023-05-31
最終更新日2023-06-28
実験手法ELECTRON MICROSCOPY (2.3 Å)
主引用文献A pan-influenza antibody inhibiting neuraminidase via receptor mimicry.
Nature, 618, 2023
8G3R
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BU of 8g3r by Molmil
N2 neuraminidase of A/Tanzania/205/2010 H3N2 with S245N S247T mutations in complex with one FNI17 Fab molecule
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
著者Dang, H.V, Snell, G.
登録日2023-02-08
公開日2023-05-31
最終更新日2024-10-09
実験手法ELECTRON MICROSCOPY (2.3 Å)
主引用文献A pan-influenza antibody inhibiting neuraminidase via receptor mimicry.
Nature, 618, 2023
8G40
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BU of 8g40 by Molmil
N2 neuraminidase of A/Hong_Kong/2671/2019 in complex with 3 FNI19 Fab molecules
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
著者Dang, H.V, Snell, G.
登録日2023-02-08
公開日2023-05-31
最終更新日2023-06-28
実験手法ELECTRON MICROSCOPY (2.8 Å)
主引用文献A pan-influenza antibody inhibiting neuraminidase via receptor mimicry.
Nature, 618, 2023

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