8WY7
 
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 22 | | Descriptor: | 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide, Bromodomain-containing protein 4 | | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | | Deposit date: | 2023-10-30 | | Release date: | 2024-01-24 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
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9AT7
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a 2,2-difluoro-5-methylbenzo[1,3]dioxole 2-pyrrolidone inhibitor | | Descriptor: | (1R,2S)-2-({N-[({(2S)-1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[({(2S)-1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 2024
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8Y6C
 | | Norovirus GII.10 P domain and 2'-FL (powder) | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GII.10 norovirus P domain in complex with 2'FL (powder), ... | | Authors: | Hansman, G, Tame, J.R.H, Kher, G, Pancera, M. | | Deposit date: | 2024-02-02 | | Release date: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Norovirus GII.10 P domain and 2'-FL (powder)
To Be Published
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8YX9
 | | CD40 in complex with Dacetuzumab Fab | | Descriptor: | Dacetuzumab, Heavy chain, light chain, ... | | Authors: | Caaveiro, J.M.M, Fernandez-Perez, J, Tsumoto, K. | | Deposit date: | 2024-04-02 | | Release date: | 2024-05-08 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structures of human CD40 in complex with monoclonal antibodies dacetuzumab and bleselumab.
Biochem.Biophys.Res.Commun., 714, 2024
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8V31
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8V4R
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8YTX
 | | Tubulin-RB3-TTL in complex with compound SI9 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-chloranyl-~{N}-(4-methoxyphenyl)-~{N}-methyl-thieno[2,3-d]pyrimidin-4-amine, CALCIUM ION, ... | | Authors: | Wu, C.Y, Wang, Y.X. | | Deposit date: | 2024-03-26 | | Release date: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Tubulin-RB3-TTL in complex with compound SI9
To Be Published
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8V98
 | | GII.24 Loreto 1972 norovirus protruding domain | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Capsid protein VP1 | | Authors: | Kher, G, Prewitt, A, Pancera, M, Hansman, G. | | Deposit date: | 2023-12-07 | | Release date: | 2024-06-19 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Development of a broad-spectrum therapeutic Fc-nanobody for human noroviruses.
J.Virol., 2024
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8VQW
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8W1F
 | | Crystal Structure of DPS-like protein PA4880 from Pseudomonas aeruginosa (dodecamer, Mg bound) | | Descriptor: | DPS-LIKE PROTEIN, FE (II) ION, MAGNESIUM ION, ... | | Authors: | Lovell, S, Liu, L, Seibold, S, Battaile, K.P, Rivera, M. | | Deposit date: | 2024-02-15 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Pseudomonas aeruginosa gene PA4880 encodes a Dps-like protein with a Dps fold, bacterioferritin-type ferroxidase centers, and endonuclease activity.
Front Mol Biosci, 11, 2024
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8YHL
 | | The Crystal Structure of Tgf-Beta Type I Receptor (Alk5) from Biortus | | Descriptor: | 1,2-ETHANEDIOL, 2-fluoranyl-~{N}-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1~{H}-imidazol-2-yl]methyl]aniline, ACETATE ION, ... | | Authors: | Wang, F, Cheng, W, Lv, Z, Meng, Q, Xu, Y. | | Deposit date: | 2024-02-28 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | The Crystal Structure of Tgf-Beta Type I Receptor (Alk5) from Biortus
To Be Published
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8XN7
 | | Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with compound 9f | | Descriptor: | 5-amino-2-((6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino)-8-(2-(trifluoromethyl)benzyl)pyrido[2,3-d]pyrimidin-7(8H)-one, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | Huang, W.X, Liu, R, Ding, K. | | Deposit date: | 2023-12-29 | | Release date: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of 5-aminopyrido[2,3-d]pyrimidin-7(8H)-one derivatives as new hematopoietic progenitor kinase 1 (HPK1) inhibitors.
Eur.J.Med.Chem., 269, 2024
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8TU3
 | | Bruton's tyrosine kinase in complex with covalent inhibitor compound 10 | | Descriptor: | 1-[(4R)-4-{[(6P,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}azepan-1-yl]propan-1-one, Tyrosine-protein kinase BTK | | Authors: | Metrick, C.M. | | Deposit date: | 2023-08-15 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery and Preclinical Characterization of BIIB129, a Covalent, Selective, and Brain-Penetrant BTK Inhibitor for the Treatment of Multiple Sclerosis.
J.Med.Chem., 67, 2024
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9AT1
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (R-enantiomer) | | Descriptor: | (1S,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, TETRAETHYLENE GLYCOL | | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 2024
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9EY5
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8YHH
 | | The Crystal Structure of Mitotic Kinesin Eg5 from Biortus | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Wang, F, Cheng, W, Lv, Z, Qi, J, Wu, B. | | Deposit date: | 2024-02-28 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The Crystal Structure of Mitotic Kinesin Eg5 from Biortus
To Be Published
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9EY7
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8VCN
 | | GluER mutant - W66F F269Y Q293T F68Y T36E P263L | | Descriptor: | ACETATE ION, FLAVIN MONONUCLEOTIDE, GLYCEROL, ... | | Authors: | Jeffrey, P.D, Sorigue, D.R, Liu, Y, Hyster, T.K. | | Deposit date: | 2023-12-14 | | Release date: | 2024-03-13 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Asymmetric Synthesis of alpha-Chloroamides via Photoenzymatic Hydroalkylation of Olefins.
J.Am.Chem.Soc., 146, 2024
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9ATF
 | | Crystal structure of MERS 3CL protease in complex with a 1-methyl-4,4-difluorocyclohexyl 2-pyrrolidone inhibitor | | Descriptor: | (1R,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2024-02-26 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
J.Med.Chem., 2024
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8V95
 | | GII.8 Amsterdam norovirus protruding domain | | Descriptor: | 1,2-ETHANEDIOL, Capsid protein (Fragment) | | Authors: | Kher, G, Prewitt, A, Pancera, M, Hansman, G. | | Deposit date: | 2023-12-07 | | Release date: | 2024-06-19 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Development of a broad-spectrum therapeutic Fc-nanobody for human noroviruses.
J.Virol., 2024
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8YHW
 | | The Crystal Structure of NF-kB-inducing Kinase (NIK) from Biortus | | Descriptor: | 1,2-ETHANEDIOL, 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, MAGNESIUM ION, ... | | Authors: | Wang, F, Cheng, W, Lv, Z, Meng, Q, Xu, Y. | | Deposit date: | 2024-02-28 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The Crystal Structure of NF-kB-inducing Kinase (NIK) from Biortus
To Be Published
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8W1D
 | | CRYSTAL STRUCTURE OF DPS-LIKE PROTEIN PA4880 FROM PSEUDOMONAS AERUGINOSA (DIMERIC FORM) | | Descriptor: | DPS-LIKE PROTEIN, FE (II) ION | | Authors: | Lovell, S, Battaile, K.P, Rivera, M. | | Deposit date: | 2024-02-15 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Pseudomonas aeruginosa gene PA4880 encodes a Dps-like protein with a Dps fold, bacterioferritin-type ferroxidase centers, and endonuclease activity.
Front Mol Biosci, 11, 2024
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8XX9
 | | Rhodothermus marinus alpha-amylase RmGH13_47A CBM48-A-B-C domains | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Tonozuka, T. | | Deposit date: | 2024-01-18 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural basis for the recognition of alpha-1,6-branched alpha-glucan by GH13_47 alpha-amylase from Rhodothermus marinus.
Proteins, 92, 2024
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8XOY
 | | The Crystal Structure of PTP1B from Biortus. | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCEROL, ... | | Authors: | Wang, F, Cheng, W, Lv, Z, Meng, Q, Li, J. | | Deposit date: | 2024-01-02 | | Release date: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | The Crystal Structure of PTP1B from Biortus.
To Be Published
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9AV7
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