8J21
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![BU of 8j21 by Molmil](/molmil-images/mine/8j21) | Cryo-EM structure of FFAR3 complex bound with butyrate acid | Descriptor: | Free fatty acid receptor 3, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Tai, L, Li, F, Sun, X, Tang, W, Wang, J. | Deposit date: | 2023-04-14 | Release date: | 2024-01-24 | Last modified: | 2024-04-10 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Molecular recognition and activation mechanism of short-chain fatty acid receptors FFAR2/3. Cell Res., 34, 2024
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2F7E
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![BU of 2f7e by Molmil](/molmil-images/mine/2f7e) | PKA complexed with (S)-2-(1H-Indol-3-yl)-1-(5-isoquinolin-6-yl-pyridin-3-yloxymethyl-etylamine | Descriptor: | (1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN-3-YL)OXY]METHYL}ETHYLAMINE, PKI inhibitory peptide, cAMP-dependent protein kinase, ... | Authors: | Stoll, V.S. | Deposit date: | 2005-11-30 | Release date: | 2006-06-27 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Synthesis and structure-activity relationship of 3,4'-bispyridinylethylenes: discovery of a potent 3-isoquinolinylpyridine inhibitor of protein kinase B (PKB/Akt) for the treatment of cancer. Bioorg.Med.Chem.Lett., 16, 2006
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6LLX
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![BU of 6llx by Molmil](/molmil-images/mine/6llx) | |
6LLC
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![BU of 6llc by Molmil](/molmil-images/mine/6llc) | Discovery of A Dual Inhibitor of NQO1 and GSTP1 for Treating Malignant Glioblastoma | Descriptor: | 5-methyl-N-(5-nitro-1,3-thiazol-2-yl)-3-phenyl-1,2-oxazole-4-carboxamide, FLAVIN-ADENINE DINUCLEOTIDE, NAD(P)H dehydrogenase [quinone] 1, ... | Authors: | Ye, K, Li, H. | Deposit date: | 2019-12-23 | Release date: | 2020-11-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.501 Å) | Cite: | Discovery of a dual inhibitor of NQO1 and GSTP1 for treating glioblastoma. J Hematol Oncol, 13, 2020
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5XSG
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![BU of 5xsg by Molmil](/molmil-images/mine/5xsg) | Ultrahigh resolution structure of FUS (37-42) SYSGYS determined by MicroED | Descriptor: | RNA-binding protein FUS | Authors: | Luo, F, Gui, X, Zhou, H, Li, D, Li, X, Liu, C. | Deposit date: | 2017-06-14 | Release date: | 2018-04-04 | Last modified: | 2024-03-27 | Method: | ELECTRON CRYSTALLOGRAPHY (0.73 Å) | Cite: | Atomic structures of FUS LC domain segments reveal bases for reversible amyloid fibril formation. Nat. Struct. Mol. Biol., 25, 2018
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8E22
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![BU of 8e22 by Molmil](/molmil-images/mine/8e22) | VPS37A_21-148 | Descriptor: | Vacuolar protein sorting-associated protein 37A | Authors: | Tian, F, Ye, Y.S. | Deposit date: | 2022-08-12 | Release date: | 2023-08-09 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Identification of membrane curvature sensing motifs essential for VPS37A phagophore recruitment and autophagosome closure. Commun Biol, 7, 2024
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2I4X
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![BU of 2i4x by Molmil](/molmil-images/mine/2i4x) | HIV-1 Protease I84V, L90M with GS-8374 | Descriptor: | DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE, Protease | Authors: | Hatada, M. | Deposit date: | 2006-08-22 | Release date: | 2007-08-28 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring. J.Mol.Biol., 363, 2006
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2I4W
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![BU of 2i4w by Molmil](/molmil-images/mine/2i4w) | HIV-1 protease WT with GS-8374 | Descriptor: | DIETHYL ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONATE, Protease | Authors: | Hatada, M. | Deposit date: | 2006-08-22 | Release date: | 2007-08-28 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring. J.Mol.Biol., 363, 2006
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2I4D
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![BU of 2i4d by Molmil](/molmil-images/mine/2i4d) | Crystal structure of WT HIV-1 protease with GS-8373 | Descriptor: | ({4-[(2S,3R)-2-({[(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YLOXY]CARBONYL}AMINO)-3-HYDROXY-4-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}BUTYL]PHENOXY}METHYL)PHOSPHONIC ACID, Protease | Authors: | Hatada, M. | Deposit date: | 2006-08-21 | Release date: | 2007-08-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring. J.Mol.Biol., 363, 2006
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2I4V
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![BU of 2i4v by Molmil](/molmil-images/mine/2i4v) | HIV-1 protease I84V, L90M with TMC126 | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE, Protease | Authors: | Hatada, M. | Deposit date: | 2006-08-22 | Release date: | 2007-08-28 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring. J.Mol.Biol., 363, 2006
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2I4U
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![BU of 2i4u by Molmil](/molmil-images/mine/2i4u) | HIV-1 protease with TMC-126 | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE, Protease | Authors: | Hatada, M. | Deposit date: | 2006-08-22 | Release date: | 2007-08-28 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Suppression of HIV-1 Protease Inhibitor Resistance by Phosphonate-mediated Solvent Anchoring. J.Mol.Biol., 363, 2006
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5UTT
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![BU of 5utt by Molmil](/molmil-images/mine/5utt) | SrtA sortase from Actinomyces oris | Descriptor: | CHLORIDE ION, Sortase | Authors: | Osipiuk, J, Ma, X, Ton-That, H, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2017-02-15 | Release date: | 2017-03-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Cell-to-cell interaction requires optimal positioning of a pilus tip adhesin modulated by gram-positive transpeptidase enzymes. Proc.Natl.Acad.Sci.USA, 116, 2019
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7COM
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![BU of 7com by Molmil](/molmil-images/mine/7com) | Crystal structure of the SARS-CoV-2 main protease in complex with Boceprevir (space group P212121) | Descriptor: | 3C-like proteinase, boceprevir (bound form) | Authors: | Zeng, R, Qiao, J.X, Wang, Y.F, Li, Y.S, Yao, R, Liu, J.M, Zhou, Y.L, Chen, P, Yang, S.Y, Lei, J. | Deposit date: | 2020-08-04 | Release date: | 2020-08-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | SARS-CoV-2 M pro inhibitors with antiviral activity in a transgenic mouse model. Science, 371, 2021
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2ESW
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![BU of 2esw by Molmil](/molmil-images/mine/2esw) | |
2ABJ
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![BU of 2abj by Molmil](/molmil-images/mine/2abj) | Crystal structure of human branched chain amino acid transaminase in a complex with an inhibitor, C16H10N2O4F3SCl, and pyridoxal 5' phosphate. | Descriptor: | Branched-chain-amino-acid aminotransferase, cytosolic, N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)BENZENESULFONOHYDRAZIDE, ... | Authors: | Ohren, J.F, Moreland, D.W, Rubin, J.R, Hu, H.L, McConnell, P.C, Mistry, A, Mueller, W.T, Scholten, J.D, Hasemann, C.H. | Deposit date: | 2005-07-15 | Release date: | 2006-06-27 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The design and synthesis of human branched-chain amino acid aminotransferase inhibitors for treatment of neurodegenerative diseases. Bioorg.Med.Chem.Lett., 16, 2006
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5DUM
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![BU of 5dum by Molmil](/molmil-images/mine/5dum) | Crystal structure of influenza A virus H5 hemagglutinin globular head in complex with the Fab of antibody 65C6 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 65C6 Heavy Chain, 65C6 Light Chain, ... | Authors: | Sun, J, Zuo, T, Wang, G, Zhou, P, Zhang, L, Wang, X. | Deposit date: | 2015-09-19 | Release date: | 2015-12-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (3.003 Å) | Cite: | Comprehensive analysis of antibody recognition in convalescent humans from highly pathogenic avian influenza H5N1 infection Nat Commun, 6, 2015
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8XAB
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![BU of 8xab by Molmil](/molmil-images/mine/8xab) | |
7C7P
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![BU of 7c7p by Molmil](/molmil-images/mine/7c7p) | Crystal structure of the SARS-CoV-2 main protease in complex with Telaprevir | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, 3C-like proteinase, CHLORIDE ION | Authors: | Zeng, R, Qiao, J.X, Wang, Y.F, Li, Y.S, Yao, R, Yang, S.Y, Lei, J. | Deposit date: | 2020-05-26 | Release date: | 2020-07-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | SARS-CoV-2 M pro inhibitors with antiviral activity in a transgenic mouse model. Science, 371, 2021
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5DUR
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![BU of 5dur by Molmil](/molmil-images/mine/5dur) | Influenza A virus H5 hemagglutinin globular head in complex with antibody 100F4 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy Chain of Antibody 100F4, Hemagglutinin, ... | Authors: | Zuo, T, Sun, J, Wang, G, Zhou, P, Wang, X, Zhang, L. | Deposit date: | 2015-09-20 | Release date: | 2015-12-16 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.82 Å) | Cite: | Comprehensive analysis of antibody recognition in convalescent humans from highly pathogenic avian influenza H5N1 infection Nat Commun, 6, 2015
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5E6H
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![BU of 5e6h by Molmil](/molmil-images/mine/5e6h) | A Linked Jumonji Domain of the KDM5A Lysine Demethylase | Descriptor: | 2-OXOGLUTARIC ACID, GLYCEROL, Lysine-specific demethylase 5A, ... | Authors: | Horton, J.R, Cheng, X. | Deposit date: | 2015-10-09 | Release date: | 2015-12-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.238 Å) | Cite: | Characterization of a Linked Jumonji Domain of the KDM5/JARID1 Family of Histone H3 Lysine 4 Demethylases. J.Biol.Chem., 291, 2016
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3GJW
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![BU of 3gjw by Molmil](/molmil-images/mine/3gjw) | PARP complexed with A968427 | Descriptor: | 7-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one, Poly [ADP-ribose] polymerase 1 | Authors: | Park, C.H. | Deposit date: | 2009-03-09 | Release date: | 2010-03-09 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Synthesis and SAR of novel tricyclic quinoxalinone inhibitors of poly(ADP-ribose)polymerase-1 (PARP-1) Bioorg.Med.Chem.Lett., 19, 2009
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5XJN
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![BU of 5xjn by Molmil](/molmil-images/mine/5xjn) | cytochrome P450 CREJ in complex with (4-ethylphenyl) dihydrogen phosphate | Descriptor: | (4-ethylphenyl) dihydrogen phosphate, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Dong, S, Du, L, Li, S, Feng, Y. | Deposit date: | 2017-05-03 | Release date: | 2017-07-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Selective oxidation of aliphatic C-H bonds in alkylphenols by a chemomimetic biocatalytic system Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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7E3O
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![BU of 7e3o by Molmil](/molmil-images/mine/7e3o) | |
5XRR
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![BU of 5xrr by Molmil](/molmil-images/mine/5xrr) | Crystal structure of FUS (54-59) SYSSYG | Descriptor: | RNA-binding protein FUS, ZINC ION | Authors: | Zhao, M, Gui, X, Li, D, Liu, C. | Deposit date: | 2017-06-09 | Release date: | 2018-04-04 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.503 Å) | Cite: | Atomic structures of FUS LC domain segments reveal bases for reversible amyloid fibril formation. Nat. Struct. Mol. Biol., 25, 2018
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8K98
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![BU of 8k98 by Molmil](/molmil-images/mine/8k98) | Cryo-EM structure of DSR2-TTP | Descriptor: | a protein | Authors: | Zhang, H, Li, Z, Li, X.Z. | Deposit date: | 2023-07-31 | Release date: | 2024-05-01 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Insights into the modulation of bacterial NADase activity by phage proteins. Nat Commun, 15, 2024
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