8GZ4
 
 | | Crystal structure of MPXV phosphatase | | 分子名称: | Dual specificity protein phosphatase H1, PHOSPHATE ION | | 著者 | Yang, H.T, Wang, W, Huang, H.J, Ji, X.Y. | | 登録日 | 2022-09-25 | | 公開日 | 2023-05-17 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.802 Å) | | 主引用文献 | Crystal structure of monkeypox H1 phosphatase, an antiviral drug target.
Protein Cell, 14, 2023
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4GY5
 | | Crystal structure of the tandem tudor domain and plant homeodomain of UHRF1 with Histone H3K9me3 | | 分子名称: | E3 ubiquitin-protein ligase UHRF1, Peptide from Histone H3.3, ZINC ION | | 著者 | Cheng, J, Yang, Y, Fang, J, Xiao, J, Zhu, T, Chen, F, Wang, P, Xu, Y. | | 登録日 | 2012-09-05 | | 公開日 | 2012-11-14 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.956 Å) | | 主引用文献 | Structural insight into coordinated recognition of trimethylated histone H3 lysine 9 (H3K9me3) by the plant homeodomain (PHD) and tandem tudor domain (TTD) of UHRF1 (ubiquitin-like, containing PHD and RING finger domains, 1) protein
J.Biol.Chem., 288, 2013
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3ME3
 | | Activator-Bound Structure of Human Pyruvate Kinase M2 | | 分子名称: | 1,6-di-O-phosphono-beta-D-fructofuranose, 3-{[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]sulfonyl}aniline, Pyruvate kinase isozymes M1/M2, ... | | 著者 | Hong, B, Dimov, S, Tempel, W, Auld, D, Thomas, C, Boxer, M, Jianq, J.-K, Skoumbourdis, A, Min, S, Southall, N, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Inglese, J, Park, H, Structural Genomics Consortium (SGC) | | 登録日 | 2010-03-31 | | 公開日 | 2010-04-28 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Pyruvate kinase M2 activators promote tetramer formation and suppress tumorigenesis.
Nat.Chem.Biol., 8, 2012
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3WMC
 | | Crystal structure of insect beta-N-acetyl-D-hexosaminidase OfHex1 complexed with naphthalimide derivative Q2 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-(dimethylamino)-2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione, Beta-hexosaminidase | | 著者 | Chen, L, Zhou, Y, Chen, L, Yang, Q. | | 登録日 | 2013-11-16 | | 公開日 | 2014-11-05 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.095 Å) | | 主引用文献 | A crystal structure-guided rational design switching non-carbohydrate inhibitors' specificity between two beta-GlcNAcase homologs
Sci Rep, 4, 2014
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4IAP
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3WMB
 | | Crystal structure of insect beta-N-acetyl-D-hexosaminidase OfHex1 complexed with naphthalimide derivative Q1 | | 分子名称: | 2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-hexosaminidase | | 著者 | Liu, T, Zhou, Y, Chen, L, Yang, Q. | | 登録日 | 2013-11-16 | | 公開日 | 2014-11-05 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | A crystal structure-guided rational design switching non-carbohydrate inhibitors' specificity between two beta-GlcNAcase homologs
Sci Rep, 4, 2014
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5TBM
 | | Crystal structure of PT2385 bound to HIF2a-B*:ARNT-B* complex | | 分子名称: | 3-{[(1S)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile, Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1 | | 著者 | Du, X. | | 登録日 | 2016-09-12 | | 公開日 | 2016-09-21 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | A Small-Molecule Antagonist of HIF2 alpha Is Efficacious in Preclinical Models of Renal Cell Carcinoma.
Cancer Res., 76, 2016
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8HLT
 | | The co-crystal structure of DYRK2 with YK-2-99B | | 分子名称: | (6-{[(4P)-4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino}pyridin-3-yl)(piperazin-1-yl)methanone, Dual specificity tyrosine-phosphorylation-regulated kinase 2 | | 著者 | Shen, H.T, Xiao, Y.B, Yuan, K, Yang, P, Li, Q.N. | | 登録日 | 2022-12-01 | | 公開日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Discovery of Potent DYRK2 Inhibitors with High Selectivity, Great Solubility, and Excellent Safety Properties for the Treatment of Prostate Cancer.
J.Med.Chem., 66, 2023
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6VEI
 | | Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with NADPH and AG-881 (Vorasidenib) Inhibitor | | 分子名称: | 3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriacontane-1,38-diol, 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine, ACETATE ION, ... | | 著者 | Padyana, A, Jin, L. | | 登録日 | 2020-01-02 | | 公開日 | 2020-02-05 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma.
Acs Med.Chem.Lett., 11, 2020
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6VG0
 | | CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC ISOCITRATE DEHYDROGENASE (IDH1) R132H MUTANT IN COMPLEX WITH NADPH and AGI-15056 | | 分子名称: | Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine | | 著者 | Padyana, A, Jin, L. | | 登録日 | 2020-01-07 | | 公開日 | 2020-02-05 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.66 Å) | | 主引用文献 | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma.
Acs Med.Chem.Lett., 11, 2020
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5H2C
 | | Crystal structure of Saccharomyces cerevisiae Osh1 ANK - Nvj1 | | 分子名称: | Nucleus-vacuole junction protein 1, Oxysterol-binding protein homolog 1 | | 著者 | Im, Y.J, Manik, M.K, Yang, H.S, Tong, J.S. | | 登録日 | 2016-10-14 | | 公開日 | 2017-05-10 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (3.508 Å) | | 主引用文献 | Structure of Yeast OSBP-Related Protein Osh1 Reveals Key Determinants for Lipid Transport and Protein Targeting at the Nucleus-Vacuole Junction
Structure, 25, 2017
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6VFZ
 | | Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with NADPH and AG-881 (Vorasidenib) Inhibitor. | | 分子名称: | 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine, CALCIUM ION, Isocitrate dehydrogenase [NADP], ... | | 著者 | Padyana, A, Jin, L. | | 登録日 | 2020-01-07 | | 公開日 | 2020-02-05 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma.
Acs Med.Chem.Lett., 11, 2020
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6UVC
 | | Crystal structure of BCL-XL bound to compound 8: (R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid | | 分子名称: | (R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ... | | 著者 | Roy, M.J, Birkinshaw, R, Lessene, G, Czabotar, P.E. | | 登録日 | 2019-11-02 | | 公開日 | 2021-05-05 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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6UVE
 | | Crystal structure of BCL-XL bound to compound 7: (R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid | | 分子名称: | (R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1 | | 著者 | Roy, M.J, Lessene, G, Czabotar, P.E. | | 登録日 | 2019-11-02 | | 公開日 | 2021-05-05 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.87 Å) | | 主引用文献 | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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6UVD
 | | Crystal structure of BCL-XL bound to compound 2: (2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid | | 分子名称: | (2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ... | | 著者 | Roy, M.J, Birkinshaw, R, Lessene, G, Czabotar, P.E. | | 登録日 | 2019-11-02 | | 公開日 | 2021-05-05 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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6UVH
 | | Crystal structure of BCL-XL bound to compound 15: (R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid | | 分子名称: | (R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ... | | 著者 | Roy, M.J, Lessene, G, Czabotar, P.E. | | 登録日 | 2019-11-02 | | 公開日 | 2021-05-05 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | | 主引用文献 | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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6UVF
 | | Crystal structure of BCL-XL bound to compound 12: (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid | | 分子名称: | (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ... | | 著者 | Roy, M.J, Lessene, G, Czabotar, P.E. | | 登録日 | 2019-11-02 | | 公開日 | 2021-05-05 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | | 主引用文献 | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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6UVG
 | | Crystal structure of BCL-XL bound to compound 13: (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)propanoic acid | | 分子名称: | (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ... | | 著者 | Roy, M.J, Lessene, G, Czabotar, P.E. | | 登録日 | 2019-11-02 | | 公開日 | 2021-05-05 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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6W5S
 | | NPC1 structure in GDN micelles at pH 8.0 | | 分子名称: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Yan, N, Qian, H.W, Wu, X.L. | | 登録日 | 2020-03-13 | | 公開日 | 2020-06-17 | | 最終更新日 | 2020-07-29 | | 実験手法 | ELECTRON MICROSCOPY (3 Å) | | 主引用文献 | Structural Basis of Low-pH-Dependent Lysosomal Cholesterol Egress by NPC1 and NPC2.
Cell, 182, 2020
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5H2D
 | | Crystal structure of Osh1 ORD domain in complex with ergosterol | | 分子名称: | ERGOSTEROL, KLLA0C04147p, SULFATE ION | | 著者 | Im, Y.J, Manik, M.K, Yang, H.S, Tong, J.S. | | 登録日 | 2016-10-14 | | 公開日 | 2017-05-10 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Structure of Yeast OSBP-Related Protein Osh1 Reveals Key Determinants for Lipid Transport and Protein Targeting at the Nucleus-Vacuole Junction
Structure, 25, 2017
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6W5V
 | | NPC1-NPC2 complex structure at pH 5.5 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | | 著者 | Yan, N, Qian, H.W, Wu, X.L. | | 登録日 | 2020-03-13 | | 公開日 | 2020-06-17 | | 最終更新日 | 2020-07-29 | | 実験手法 | ELECTRON MICROSCOPY (4 Å) | | 主引用文献 | Structural Basis of Low-pH-Dependent Lysosomal Cholesterol Egress by NPC1 and NPC2.
Cell, 182, 2020
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6W5R
 | | NPC1 structure in Nanodisc | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ... | | 著者 | Yan, N, Qian, H.W, Wu, X.L. | | 登録日 | 2020-03-13 | | 公開日 | 2020-06-17 | | 最終更新日 | 2020-07-29 | | 実験手法 | ELECTRON MICROSCOPY (3.6 Å) | | 主引用文献 | Structural Basis of Low-pH-Dependent Lysosomal Cholesterol Egress by NPC1 and NPC2.
Cell, 182, 2020
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5H2A
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5H28
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5UJ2
 | | Crystal structure of HCV NS5B genotype 2A JFH-1 isolate with S15G E86Q E87Q C223H V321I mutations and Delta8 neta hairpoin loop deletion in complex with GS-639476 (diphsohate version of GS-9813), Mn2+ and symmetrical primer template 5'-AUAAAUUU | | 分子名称: | (1S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-1,4-anhydro-2-deoxy-2-fluoro-5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-2-methyl-D-ribitol, CHLORIDE ION, Genome polyprotein, ... | | 著者 | Edwards, T.E, Fox III, D, Appleby, T.C, Murakami, E, Rey, A, McGrath, M.E. | | 登録日 | 2017-01-16 | | 公開日 | 2017-03-22 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Discovery of a 2'-fluoro-2'-C-methyl C-nucleotide HCV polymerase inhibitor and a phosphoramidate prodrug with favorable properties.
Bioorg. Med. Chem. Lett., 27, 2017
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