4O18
 
 | | Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors | | Descriptor: | 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION | | Authors: | Oh, A, Coons, M, Brillantes, B, Wang, W. | | Deposit date: | 2013-12-15 | | Release date: | 2014-10-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors.
Plos One, 9, 2014
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4O17
 | | Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors | | Descriptor: | 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION | | Authors: | Oh, A, Coons, M, Brillantes, B, Wang, W. | | Deposit date: | 2013-12-15 | | Release date: | 2014-10-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors.
Plos One, 9, 2014
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4O28
 | | Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors | | Descriptor: | 1,2-ETHANEDIOL, N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-6-carboxamide, Nicotinamide phosphoribosyltransferase, ... | | Authors: | Oh, A, Coons, M, Brillantes, B, Wang, W. | | Deposit date: | 2013-12-17 | | Release date: | 2014-10-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors.
Plos One, 9, 2014
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4O1A
 | | The crystal structure of the mutant NAMPT G217R | | Descriptor: | 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION | | Authors: | Oh, A, Coons, M, Brillantes, B, Wang, W. | | Deposit date: | 2013-12-15 | | Release date: | 2014-10-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors.
Plos One, 9, 2014
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4O1B
 | | The crystal structure of a mutant NAMPT (G217R) in complex with an inhibitor APO866 | | Descriptor: | (2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide, 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, ... | | Authors: | Oh, A, Coons, M, Brillantes, B, Wang, W. | | Deposit date: | 2013-12-15 | | Release date: | 2014-10-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors.
Plos One, 9, 2014
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4O1D
 | | Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors | | Descriptor: | (2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide, 1,2-ETHANEDIOL, Nicotinamide phosphoribosyltransferase, ... | | Authors: | Oh, A, Coons, M, Brillantes, B, Wang, W. | | Deposit date: | 2013-12-15 | | Release date: | 2014-10-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.705 Å) | | Cite: | Structural Basis for Resistance to Diverse Classes of NAMPT Inhibitors.
Plos One, 9, 2014
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5YQX
 | | Crystal Structure Analysis of the BRD4 | | Descriptor: | (2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-1,4-benzoxazin-3-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | | Authors: | Xue, X, Zhang, Y, Wang, C, Song, M. | | Deposit date: | 2017-11-08 | | Release date: | 2018-11-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Benzoxazinone-containing 3,5-dimethylisoxazole derivatives as BET bromodomain inhibitors for treatment of castration-resistant prostate cancer.
Eur.J.Med.Chem., 152, 2018
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8IHO
 | | Crystal structures of SARS-CoV-2 papain-like protease in complex with covalent inhibitors | | Descriptor: | Papain-like protease nsp3, ZINC ION, covalent inhibitor | | Authors: | Wang, Q, Hu, H, Li, M, Xu, Y. | | Deposit date: | 2023-02-23 | | Release date: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Structure-Based Design of Potent Peptidomimetic Inhibitors Covalently Targeting SARS-CoV-2 Papain-like Protease.
Int J Mol Sci, 24, 2023
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5J5S
 | | Src kinase in complex with a sulfonamide inhibitor | | Descriptor: | N-{4-[8-amino-3-(propan-2-yl)imidazo[1,5-a]pyrazin-1-yl]naphthalen-1-yl}-N'-[3-(trifluoromethyl)phenyl]urea, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Lebedev, I, Feldman, H.C, Georghiou, G, Maly, D.J, Seeliger, M. | | Deposit date: | 2016-04-03 | | Release date: | 2016-06-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.153 Å) | | Cite: | Structural and Functional Analysis of the Allosteric Modulation of IRE1a with ATP-Competitive Kinase Inhibitors
To Be Published
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8TZ0
 | | Structure of a bacterial E1-E2-Ubl complex (form 1) | | Descriptor: | E1(BilD), E2(BilB), Ubl(BilA), ... | | Authors: | Ye, Q, Chambers, L.R, Corbett, K.D. | | Deposit date: | 2023-08-26 | | Release date: | 2024-06-12 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | A eukaryotic-like ubiquitination system in bacterial antiviral defence.
Nature, 631, 2024
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8TYZ
 | | Structure of a bacterial E1-E2-Ubl complex (form 2) | | Descriptor: | E1(BilD), E2(BilB), Ubl(BilA), ... | | Authors: | Ye, Q, Chambers, L.R, Corbett, K.D. | | Deposit date: | 2023-08-26 | | Release date: | 2024-06-12 | | Last modified: | 2024-08-07 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | A eukaryotic-like ubiquitination system in bacterial antiviral defence.
Nature, 631, 2024
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4NM8
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4EZ5
 | | CDK6 (monomeric) in complex with inhibitor | | Descriptor: | Cyclin-dependent kinase 6, {5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone | | Authors: | Chopra, R, Xu, M. | | Deposit date: | 2012-05-02 | | Release date: | 2013-02-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors.
ACS Med Chem Lett, 3, 2012
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4NM4
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5HZD
 | | RNA Editing TUTase 1 from Trypanosoma brucei | | Descriptor: | 3' terminal uridylyl transferase, CHLORIDE ION, SULFATE ION, ... | | Authors: | Thore, S, Rajappa, L.T. | | Deposit date: | 2016-02-02 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | RNA Editing TUTase 1: structural foundation of substrate recognition, complex interactions and drug targeting.
Nucleic Acids Res., 44, 2016
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5I49
 | | RNA Editing TUTase 1 from Trypanosoma brucei in complex with UTP analog UMPNPP | | Descriptor: | 3' terminal uridylyl transferase, 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]uridine, MAGNESIUM ION, ... | | Authors: | Thore, S, Rajappa, L.T. | | Deposit date: | 2016-02-11 | | Release date: | 2016-11-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | RNA Editing TUTase 1: structural foundation of substrate recognition, complex interactions and drug targeting.
Nucleic Acids Res., 44, 2016
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8IMF
 | | Human cGAS catalytic domain bound with baicalein | | Descriptor: | 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Zhao, W.F, Xu, Y.C. | | Deposit date: | 2023-03-06 | | Release date: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of novel cGAS inhibitors based on natural flavonoids.
Bioorg.Chem., 140, 2023
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8IME
 | | Human cGAS catalytic domain bound with baicalin | | Descriptor: | 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Zhao, W.F, Xu, Y.C. | | Deposit date: | 2023-03-06 | | Release date: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | Discovery of novel cGAS inhibitors based on natural flavonoids.
Bioorg.Chem., 140, 2023
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8IMG
 | | Human cGAS catalytic domain bound with C20 | | Descriptor: | 2-[2-hydroxy-2-oxoethyl-[3-(7-methoxy-4-methyl-2-oxidanylidene-chromen-3-yl)propanoyl]amino]ethanoic acid, Cyclic GMP-AMP synthase, ZINC ION | | Authors: | Zhao, W.F, Li, J.M, Xu, Y.C. | | Deposit date: | 2023-03-06 | | Release date: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of novel cGAS inhibitors based on natural flavonoids.
Bioorg.Chem., 140, 2023
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5L21
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5IDO
 | | RNA Editing TUTase 1 from Trypanosoma brucei in complex with UTP | | Descriptor: | 3' terminal uridylyl transferase, MAGNESIUM ION, URIDINE 5'-TRIPHOSPHATE, ... | | Authors: | Thore, S, Rajappa, L.T. | | Deposit date: | 2016-02-24 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | RNA Editing TUTase 1: structural foundation of substrate recognition, complex interactions and drug targeting.
Nucleic Acids Res., 44, 2016
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5LR0
 | | Binding domain of Botulinum Neurotoxin DC in complex with SialylT | | Descriptor: | Botulinum neurotoxin D/C protein, N-acetyl-alpha-neuraminic acid, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose, ... | | Authors: | Berntsson, R.P.-A, Stenmark, P. | | Deposit date: | 2016-08-18 | | Release date: | 2017-08-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Structural basis for the unique ganglioside and cell membrane recognition mechanism of botulinum neurotoxin DC.
Nat Commun, 8, 2017
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5KAL
 | | Terminal uridylyl transferase 4 from Trypanosoma brucei with bound UTP and UpU | | Descriptor: | MAGNESIUM ION, RNA (5'-R(*UP*U)-3'), RNA uridylyltransferase 4, ... | | Authors: | Stagno, J.R, Luecke, H, Afasizhev, R. | | Deposit date: | 2016-06-01 | | Release date: | 2016-10-26 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | RNA Editing TUTase 1: structural foundation of substrate recognition, complex interactions and drug targeting.
Nucleic Acids Res., 44, 2016
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8IFQ
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 2 | | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IFP
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 1 | | Descriptor: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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