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4OPN
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BU of 4opn by Molmil
Crystal structure of mouse glyoxalase I complexed with mAH
分子名称: L-gamma-glutamyl-N-(3-ethynylphenyl)-N-hydroxy-L-glutaminylglycine, Lactoylglutathione lyase, ZINC ION
著者Zhai, J, Zhang, L, Yuan, M, Zhang, H.
登録日2014-02-06
公開日2015-02-11
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Reversible Inhibition of Glyoxalase I: Synthesis and Activity Evaluation
To be Published
8DQA
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BU of 8dqa by Molmil
Structure of A. thaliana MIF/D-DT-like protein-3 (MDL3)
分子名称: LS1-like protein
著者Manjula, R, Basquin, J, Lolis, E.
登録日2022-07-18
公開日2023-07-26
最終更新日2024-07-03
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Plant MDL proteins synergize with the cytokine MIF at CXCR2 and CXCR4 receptors in human cells.
Sci.Signal., 16, 2023
8DQ6
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BU of 8dq6 by Molmil
Structure of A. thaliana MIF/D-DT-like protein-1 (MDL1)
分子名称: CALCIUM ION, MIF/D-DT-like protein-1
著者Manjula, R, Basquin, J, Lolis, E.
登録日2022-07-18
公開日2023-07-26
最終更新日2024-07-03
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Plant MDL proteins synergize with the cytokine MIF at CXCR2 and CXCR4 receptors in human cells.
Sci.Signal., 16, 2023
5E8Y
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BU of 5e8y by Molmil
TGF-BETA RECEPTOR TYPE 2 KINASE DOMAIN (E431A,R433A,E485A,K488A,R493A,R495A) IN COMPLEX WITH STAUROSPORINE
分子名称: STAUROSPORINE, TGF-beta receptor type-2
著者Sheriff, S.
登録日2015-10-14
公開日2016-05-11
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Crystal structures of apo and inhibitor-bound TGF beta R2 kinase domain: insights into TGF beta R isoform selectivity.
Acta Crystallogr D Struct Biol, 72, 2016
3HFD
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BU of 3hfd by Molmil
Nucleosome Assembly Protein 1 from Plasmodium knowlesi
分子名称: Nucleosome assembly protein 1
著者Arakaki, T, Merritt, E.A, Medical Structural Genomics of Pathogenic Protozoa (MSGPP)
登録日2009-05-11
公開日2009-05-26
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Nucleosome Assembly Protein 1 from Plasmodium knowlesi
To be Published
7QJU
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BU of 7qju by Molmil
EED in complex with PRC2 allosteric inhibitor compound 7
分子名称: CHLORIDE ION, Histone-lysine N-methyltransferase EZH2, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ...
著者Zhao, K, Zhao, M, Luo, X, Zhang, H, Scheufler, C.
登録日2021-12-17
公開日2022-04-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of the Clinical Candidate MAK683: An EED-Directed, Allosteric, and Selective PRC2 Inhibitor for the Treatment of Advanced Malignancies.
J.Med.Chem., 65, 2022
7QJG
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BU of 7qjg by Molmil
EED in complex with PRC2 allosteric inhibitor compound 6
分子名称: CHLORIDE ION, Histone-lysine N-methyltransferase EZH2, N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-8-[4-[(dimethylamino)methyl]phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ...
著者Zhao, K, Zhao, M, Luo, X, Zhang, H, Scheufler, C.
登録日2021-12-16
公開日2022-04-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of the Clinical Candidate MAK683: An EED-Directed, Allosteric, and Selective PRC2 Inhibitor for the Treatment of Advanced Malignancies.
J.Med.Chem., 65, 2022
7QK4
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BU of 7qk4 by Molmil
EED in complex with PRC2 allosteric inhibitor compound 22 (MAK683)
分子名称: CHLORIDE ION, Histone-lysine N-methyltransferase EZH2, N-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ...
著者Zhao, K, Zhao, M, Luo, X, Zhang, H, Scheufler, C.
登録日2021-12-17
公開日2022-04-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.602 Å)
主引用文献Discovery of the Clinical Candidate MAK683: An EED-Directed, Allosteric, and Selective PRC2 Inhibitor for the Treatment of Advanced Malignancies.
J.Med.Chem., 65, 2022
3V3E
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BU of 3v3e by Molmil
Crystal Structure of the Human Nur77 Ligand-binding Domain
分子名称: GLYCEROL, Nuclear receptor subfamily 4 group A member 1
著者Zhang, Q, Shi, C, Yang, K, Chen, Y, Zhan, Y, Wu, Q, Lin, T.
登録日2011-12-13
公開日2012-09-26
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献The orphan nuclear receptor Nur77 regulates LKB1 localization and activates AMPK
Nat.Chem.Biol., 8, 2012
3V3Q
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BU of 3v3q by Molmil
Crystal Structure of Human Nur77 Ligand-binding Domain in Complex with Ethyl 2-[2,3,4 trimethoxy-6(1-octanoyl)phenyl]acetate
分子名称: GLYCEROL, Nuclear receptor subfamily 4 group A member 1, SODIUM ION, ...
著者Zhang, Q, Shi, C, Yang, K, Chen, Y, Zhan, Y, Wu, Q, Lin, T.
登録日2011-12-14
公開日2012-09-26
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献The orphan nuclear receptor Nur77 regulates LKB1 localization and activates AMPK
Nat.Chem.Biol., 8, 2012
7BQY
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BU of 7bqy by Molmil
THE CRYSTAL STRUCTURE OF COVID-19 MAIN PROTEASE IN COMPLEX WITH AN INHIBITOR N3 at 1.7 angstrom
分子名称: 3C-like proteinase, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE
著者Liu, X, Zhang, B, Jin, Z, Yang, H, Rao, Z.
登録日2020-03-26
公開日2020-04-22
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structure of Mprofrom SARS-CoV-2 and discovery of its inhibitors.
Nature, 582, 2020
4WG5
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BU of 4wg5 by Molmil
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1647
分子名称: 5-amino-3-[7-(cyclobutyloxy)quinolin-3-yl]-1-cyclohexyl-1H-pyrazole-4-carboxamide, Calmodulin-domain protein kinase 1
著者Merritt, E.A.
登録日2014-09-17
公開日2014-10-15
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1647
to be published
4R5Y
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BU of 4r5y by Molmil
The complex structure of Braf V600E kinase domain with a novel Braf inhibitor
分子名称: 5-({(1R,1aS,6bR)-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl}oxy)-3,4-dihydro-1,8-naphthyridin-2(1H)-one, Serine/threonine-protein kinase B-raf
著者Feng, Y, Peng, H, Zhang, Y, Liu, Y, Wei, M.
登録日2014-08-22
公開日2016-02-24
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (3.5 Å)
主引用文献BGB-283, a Novel RAF Kinase and EGFR Inhibitor, Displays Potent Antitumor Activity in BRAF-Mutated Colorectal Cancers.
Mol.Cancer Ther., 14, 2015
6M71
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BU of 6m71 by Molmil
SARS-Cov-2 RNA-dependent RNA polymerase in complex with cofactors
分子名称: Non-structural protein 7, Non-structural protein 8, RNA-directed RNA polymerase
著者Gao, Y, Yan, L, Huang, Y, Liu, F, Cao, L, Wang, T, Wang, Q, Lou, Z, Rao, Z.
登録日2020-03-16
公開日2020-04-01
最終更新日2021-03-10
実験手法ELECTRON MICROSCOPY (2.9 Å)
主引用文献Structure of the RNA-dependent RNA polymerase from COVID-19 virus.
Science, 368, 2020
4GEH
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BU of 4geh by Molmil
Crystal structure of MST4 dimerization domain complex with PDCD10
分子名称: Programmed cell death protein 10, Serine/threonine-protein kinase MST4
著者Zhang, M, Shi, Z.B, Zhou, Z.C.
登録日2012-08-02
公開日2013-04-17
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structural mechanism of CCM3 heterodimerization with GCKIII kinases
Structure, 21, 2013
6KYU
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BU of 6kyu by Molmil
Complex assembly, crystallization and preliminary X-ray crystallographic studies of duck MHC class I molecule
分子名称: Beta-2-microglobulin, MHC class I antigen, peptide
著者Liu, Z.X, Zhang, L, Zhang, N.Z.
登録日2019-09-20
公開日2020-09-23
最終更新日2020-12-30
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Complex assembly, crystallization and preliminary X-ray crystallographic analysis of the duck pAnpl-UAA
To Be Published
4ZS6
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BU of 4zs6 by Molmil
Receptor binding domain and Fab complex
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, S protein, fab Heavy Chain, ...
著者Yu, X, Wang, X.
登録日2015-05-13
公開日2015-09-02
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (3.166 Å)
主引用文献Structural basis for the neutralization of MERS-CoV by a human monoclonal antibody MERS-27
Sci Rep, 5, 2015
4Y5T
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BU of 4y5t by Molmil
Structure of FtmOx1 apo with metal Iron
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, COBALT (II) ION, FE (II) ION, ...
著者Yan, W, Zhang, Y.
登録日2015-02-12
公開日2015-11-04
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.949 Å)
主引用文献Endoperoxide formation by an alpha-ketoglutarate-dependent mononuclear non-haem iron enzyme.
Nature, 527, 2015
4Y5S
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BU of 4y5s by Molmil
Structure of FtmOx1 with a-Ketoglutarate as co-substrate
分子名称: 2-OXOGLUTARIC ACID, COBALT (II) ION, FE (II) ION, ...
著者Yan, W, Zhang, Y.
登録日2015-02-12
公開日2015-11-04
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.543 Å)
主引用文献Endoperoxide formation by an alpha-ketoglutarate-dependent mononuclear non-haem iron enzyme.
Nature, 527, 2015
5H5Z
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BU of 5h5z by Molmil
Crystal structure of bony fish MHC class I, peptide and B2m II
分子名称: Beta-2-microglobulin, MHC class I antigen, peptide chain
著者Chen, Z, Zhang, N, Qi, J, Li, X, Chen, R, Wang, Z, Gao, F.G, Xia, C.
登録日2016-11-10
公開日2017-11-22
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献The Mechanism of beta 2m Molecule-Induced Changes in the Peptide Presentation Profile in a Bony Fish.
Iscience, 23, 2020
4ONC
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BU of 4onc by Molmil
Crystal Structure of Mycobacterium Tuberculosis Decaprenyl Diphosphate Synthase in Complex with BPH-640
分子名称: Decaprenyl diphosphate synthase, [hydroxy(1,1':3',1''-terphenyl-3-yl)methanediyl]bis(phosphonic acid)
著者Feng, X, Chan, H.C, Ko, T.P.
登録日2014-01-28
公開日2014-04-02
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Structure and Inhibition of Tuberculosinol Synthase and Decaprenyl Diphosphate Synthase from Mycobacterium tuberculosis
J.Am.Chem.Soc., 136, 2014
5HW4
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BU of 5hw4 by Molmil
Crystal structure of Escherichia coli 16S rRNA methyltransferase RsmI in complex with AdoMet
分子名称: Ribosomal RNA small subunit methyltransferase I, S-ADENOSYLMETHIONINE
著者Zhao, M, Zhang, H, Dong, Y, Gong, Y.
登録日2016-01-28
公開日2016-10-19
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.211 Å)
主引用文献Structural Insights into the Methylation of C1402 in 16S rRNA by Methyltransferase RsmI
Plos One, 11, 2016
6LU7
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BU of 6lu7 by Molmil
The crystal structure of COVID-19 main protease in complex with an inhibitor N3
分子名称: 3C-like proteinase, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE
著者Liu, X, Zhang, B, Jin, Z, Yang, H, Rao, Z.
登録日2020-01-26
公開日2020-02-05
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献Structure of Mprofrom SARS-CoV-2 and discovery of its inhibitors.
Nature, 582, 2020
7YHK
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BU of 7yhk by Molmil
Cryo-EM structure of the HA trimer of A/Beijing/262/1995(H1N1) in complex with neutralizing antibody 12H5
分子名称: 12H5 heavy chain, 12H5 light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Zheng, Q, Li, S, Li, T, Xue, W, Sun, H.
登録日2022-07-13
公開日2022-08-17
最終更新日2023-07-19
実験手法ELECTRON MICROSCOPY (3.14 Å)
主引用文献Identification of a cross-neutralizing antibody that targets the receptor binding site of H1N1 and H5N1 influenza viruses.
Nat Commun, 13, 2022
5IMX
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BU of 5imx by Molmil
Anaplastic lymphoma kinase (ALK) catalytic domain complexed with novel inhibitor 3-sulfonylpyrazol-4-amino pyrimidine
分子名称: 5-chloro-N~2~-{5-methyl-4-(1-methylpiperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N~4~-{1-methyl-3-[(propan-2-yl)sulfonyl]-1H-pyrazol-4-yl}pyrimidine-2,4-diamine, ALK tyrosine kinase receptor
著者Wang, C, Zhang, P, Dong, J.
登録日2016-03-07
公開日2016-05-04
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献Design and synthesis of novel 3-sulfonylpyrazol-4-amino pyrimidines as potent anaplastic lymphoma kinase (ALK) inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016

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