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7DHV
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BU of 7dhv by Molmil
The co-crystal structure of DYRK2 with a small molecule inhibitor 8
Descriptor: 2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine-4-carboxylic acid, Dual specificity tyrosine-phosphorylation-regulated kinase 2
Authors:Wei, T, Xiao, J.
Deposit date:2020-11-17
Release date:2021-11-17
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.679 Å)
Cite:Selective inhibition reveals the regulatory function of DYRK2 in protein synthesis and calcium entry.
Elife, 11, 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
Descriptor: 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
Authors:Shang, L.Q, Wang, H.
Deposit date:2020-11-11
Release date:2021-11-24
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.968 Å)
Cite: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
Descriptor: (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
Authors:Shang, L.Q, Wang, H.
Deposit date:2020-11-11
Release date:2021-11-24
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.639 Å)
Cite: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
Descriptor: (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
Authors:Shang, L.Q, Wang, H.
Deposit date:2020-11-11
Release date:2021-11-24
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.004 Å)
Cite: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
Descriptor: 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
Authors:Shang, L.Q, Wang, H.
Deposit date:2020-11-11
Release date:2021-11-24
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.898 Å)
Cite: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
7DJO
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BU of 7djo by Molmil
The co-crystal structure of DYRK2 with a small molecule inhibitor 17
Descriptor: Dual specificity tyrosine-phosphorylation-regulated kinase 2, [2,7-dimethoxy-9-[[(3S)-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol
Authors:Wei, T, Xiao, J.
Deposit date:2020-11-20
Release date:2021-11-24
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.499 Å)
Cite:Selective inhibition reveals the regulatory function of DYRK2 in protein synthesis and calcium entry.
Elife, 11, 2022
7DL6
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BU of 7dl6 by Molmil
The co-crystal structure of DYRK2 with a small molecule inhibitor 18
Descriptor: Dual specificity tyrosine-phosphorylation-regulated kinase 2, [2,7-dimethoxy-9-[[(3R)-pyrrolidin-3-yl]methylsulfanyl]acridin-4-yl]methanol
Authors:Wei, T, Xiao, J.
Deposit date:2020-11-26
Release date:2021-12-01
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.648 Å)
Cite:Selective inhibition reveals the regulatory function of DYRK2 in protein synthesis and calcium entry.
Elife, 11, 2022
6AEB
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BU of 6aeb by Molmil
Crystal structure of xCas9 in complex with sgRNA and target DNA (AAG PAM)
Descriptor: DNA (25-MER), DNA (5'-D(*AP*AP*AP*AP*AP*GP*TP*AP*TP*TP*G)-3'), DNA Nuclease, ...
Authors:Guo, M, Ren, K, Zhu, Y, Huang, Z.
Deposit date:2018-08-04
Release date:2019-03-27
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (3.004 Å)
Cite:Structural insights into a high fidelity variant of SpCas9.
Cell Res., 29, 2019
7EKQ
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BU of 7ekq by Molmil
CrClpP-S2c
Descriptor: ATP-dependent Clp protease ATP-binding subunit CLPT4, chloroplastic, ATP-dependent Clp protease proteolytic subunit, ...
Authors:Wang, N, Wang, Y.F, Cong, Y, Liu, C.M.
Deposit date:2021-04-06
Release date:2021-10-20
Last modified:2024-06-05
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:The cryo-EM structure of the chloroplast ClpP complex.
Nat.Plants, 7, 2021
5ZMD
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BU of 5zmd by Molmil
Crystal structure of FTO in complex with m6dA modified ssDNA
Descriptor: Alpha-ketoglutarate-dependent dioxygenase FTO, DNA (5'-D(P*TP*CP*TP*(6MA)P*TP*AP*TP*CP*G)-3'), MANGANESE (II) ION, ...
Authors:Zhang, X, Wei, L.H, Luo, J, Xiao, Y, Liu, J, Zhang, W, Zhang, L, Jia, G.F.
Deposit date:2018-04-02
Release date:2019-04-10
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Structural insights into FTO's catalytic mechanism for the demethylation of multiple RNA substrates.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
7EKO
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BU of 7eko by Molmil
CrClpP-S1
Descriptor: ATP-dependent Clp protease ATP-binding subunit CLPT4, chloroplastic, ATP-dependent Clp protease proteolytic subunit
Authors:Wang, N, Wang, Y.F, Cong, Y, Liu, C.M.
Deposit date:2021-04-06
Release date:2021-10-20
Last modified:2024-06-05
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:The cryo-EM structure of the chloroplast ClpP complex.
Nat.Plants, 7, 2021
3M0D
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BU of 3m0d by Molmil
Crystal structure of the TRAF1:TRAF2:cIAP2 complex
Descriptor: Baculoviral IAP repeat-containing protein 3, TNF receptor-associated factor 1, TNF receptor-associated factor 2, ...
Authors:Kabaleeswaran, V, Wu, H.
Deposit date:2010-03-02
Release date:2010-04-28
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Crystal structures of the TRAF2: cIAP2 and the TRAF1: TRAF2: cIAP2 complexes: affinity, specificity, and regulation.
Mol.Cell, 38, 2010
3M0A
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BU of 3m0a by Molmil
Crystal structure of TRAF2:cIAP2 complex
Descriptor: Baculoviral IAP repeat-containing protein 3, TNF receptor-associated factor 2, ZINC ION
Authors:Kabaleeswaran, V, Wu, H.
Deposit date:2010-03-02
Release date:2010-04-28
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:Crystal structures of the TRAF2: cIAP2 and the TRAF1: TRAF2: cIAP2 complexes: affinity, specificity, and regulation.
Mol.Cell, 38, 2010
2JYF
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BU of 2jyf by Molmil
Tetraloop-receptor RNA complex
Descriptor: RNA (43-MER)
Authors:Zuo, X, Wang, J, Foster, T.R, Schwieters, C.D, Tiede, D.M.
Deposit date:2007-12-13
Release date:2008-10-07
Last modified:2024-05-29
Method:SOLUTION NMR
Cite:Tetraloop-receptor RNA complex
To be Published
4MBI
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BU of 4mbi by Molmil
Discovery of Pyrazolo[1,5a]pyrimidine-based Pim1 Inhibitors
Descriptor: N,N-dimethyl-N'-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine, Serine/threonine-protein kinase pim-1
Authors:Azevedo, R, Fischmann, T.O.
Deposit date:2013-08-19
Release date:2013-09-18
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of pyrazolo[1,5-a]pyrimidine-based Pim inhibitors: A template-based approach.
Bioorg.Med.Chem.Lett., 23, 2013
6M7V
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BU of 6m7v by Molmil
Human DNA polymerase eta extension complex with cdA at the -1 position
Descriptor: 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine, DNA (5'-D(P*(02I)P*CP*TP*CP*AP*CP*AP*CP*T)-3'), DNA (5'-D(P*GP*TP*GP*TP*GP*AP*GP*T)-3'), ...
Authors:Weng, P, Gao, Y, Yang, W.
Deposit date:2018-08-21
Release date:2018-09-12
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3.062 Å)
Cite:Bypassing a 8,5'-cyclo-2'-deoxyadenosine lesion by human DNA polymerase eta at atomic resolution.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
6M7O
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BU of 6m7o by Molmil
Human DNA polymerase eta ternary complex with Mn2+ and dTMPNPP oppositing cdA
Descriptor: 5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]thymidine, DNA (5'-D(*AP*TP*(02I)P*CP*TP*CP*AP*CP*AP*CP*T)-3'), DNA (5'-D(P*AP*GP*TP*GP*TP*GP*AP*G*(1FZ))-3'), ...
Authors:Weng, P, Gao, Y, Yang, W.
Deposit date:2018-08-20
Release date:2018-09-12
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (3 Å)
Cite:Bypassing a 8,5'-cyclo-2'-deoxyadenosine lesion by human DNA polymerase eta at atomic resolution.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
3MO8
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BU of 3mo8 by Molmil
PWWP Domain of Human Bromodomain and PHD finger-containing protein 1 In Complex with Trimethylated H3K36 Peptide
Descriptor: Histone H3.2 TRIMETHYLATED H3K36 PEPTIDE, Peregrin
Authors:Lam, R, Zeng, H, Ni, S, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Min, J, Wu, H, Structural Genomics Consortium (SGC)
Deposit date:2010-04-22
Release date:2010-06-02
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Structural and Histone Binding Ability Characterizations of Human PWWP Domains.
Plos One, 6, 2011
4KY8
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BU of 4ky8 by Molmil
Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, methotrexate, FdUMP and 4-((2-amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)thio)-2-chlorophenyl)-L-glutamic acid
Descriptor: 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional thymidylate synthase-dihydrofolate reductase, METHOTREXATE, ...
Authors:Kumar, V.P, Anderson, K.S.
Deposit date:2013-05-28
Release date:2013-08-21
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (3.084 Å)
Cite:Substituted pyrrolo[2,3-d]pyrimidines as Cryptosporidium hominis thymidylate synthase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
3L42
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BU of 3l42 by Molmil
PWWP domain of human bromodomain and PHD finger containing protein 1
Descriptor: Peregrin, UNKNOWN ATOM OR ION
Authors:Tempel, W, Zeng, H, Ni, S, Amaya, M.F, Dong, A, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bochkarev, A, Min, J, Wu, H, Structural Genomics Consortium (SGC)
Deposit date:2009-12-18
Release date:2010-01-12
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Structural and Histone Binding Ability Characterizations of Human PWWP Domains.
Plos One, 6, 2011
8EZ7
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BU of 8ez7 by Molmil
Structure of 1F04 Fab in complex with A/Moscow/10/1999 (H3N2) influenza virus neuraminidase
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of influenza virus neuraminidase antibody 1F04, Light chain of influenza virus neuraminidase antibody 1F04, ...
Authors:Mou, Z, Lei, R, Wu, N.C, Dai, X.
Deposit date:2022-10-31
Release date:2023-11-08
Last modified:2024-05-01
Method:ELECTRON MICROSCOPY (2.6 Å)
Cite:Leveraging vaccination-induced protective antibodies to define conserved epitopes on influenza N2 neuraminidase.
Immunity, 56, 2023
8EZ8
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BU of 8ez8 by Molmil
Structure of 3C08 Fab in complex with A/Moscow/10/1999 (H3N2) influenza virus neuraminidase
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of influenza virus neuraminidase antibody 3C08, Light chain of influenza virus neuraminidase antibody 3C08, ...
Authors:Mou, Z, Lei, R, Wu, N.C, Dai, X.
Deposit date:2022-10-31
Release date:2023-11-08
Last modified:2024-05-01
Method:ELECTRON MICROSCOPY (2.78 Å)
Cite:Leveraging vaccination-induced protective antibodies to define conserved epitopes on influenza N2 neuraminidase.
Immunity, 56, 2023
8EZ3
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BU of 8ez3 by Molmil
Structure of 3A10 Fab in complex with A/Moscow/10/1999 (H3N2) influenza virus neuraminidase
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of influenza virus neuraminidase antibody 3A10, Light chain of influenza virus neuraminidase antibody 3A10, ...
Authors:Mou, Z, Lei, R, Wu, N.C, Dai, X.
Deposit date:2022-10-31
Release date:2023-11-08
Last modified:2024-05-01
Method:ELECTRON MICROSCOPY (2.5 Å)
Cite:Leveraging vaccination-induced protective antibodies to define conserved epitopes on influenza N2 neuraminidase.
Immunity, 56, 2023
4MBL
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BU of 4mbl by Molmil
Discovery of Pyrazolo[1,5a]pyrimidine-based Pim1 Inhibitors
Descriptor: (1R,2R)-N-[3-(naphthalen-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine, Serine/threonine-protein kinase pim-1
Authors:Azevedo, R, Fischmann, T.O.
Deposit date:2013-08-19
Release date:2013-09-11
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of pyrazolo[1,5-a]pyrimidine-based Pim inhibitors: A template-based approach.
Bioorg.Med.Chem.Lett., 23, 2013
8ETN
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BU of 8etn by Molmil
The X-ray Crystal Structure of Tri-Ketone Dioxygenase from Rice
Descriptor: Tri-Ketone Dioxygenase
Authors:Rydel, T.J, Duda, D, Zheng, M, Duff, S.M.G.
Deposit date:2022-10-17
Release date:2023-12-06
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (3.16 Å)
Cite:Structural and functional characterization of triketone dioxygenase from Oryza Sativa.
Biochim Biophys Acta Gen Subj, 1868, 2023

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数据于2024-07-24公开中

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