7JVN
 
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7JVM
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5VLR
 | | CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A TRIFLUORO-ETHYL-PYRAZOL-PYROLOTRIAZINE INHIBITOR | | Descriptor: | 4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Sack, J.S. | | Deposit date: | 2017-04-26 | | Release date: | 2017-06-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Identification of a Potent, Selective, and Efficacious Phosphatidylinositol 3-Kinase delta (PI3K delta ) Inhibitor for the Treatment of Immunological Disorders.
J. Med. Chem., 60, 2017
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2XKX
 | | Single particle analysis of PSD-95 in negative stain | | Descriptor: | DISKS LARGE HOMOLOG 4 | | Authors: | Fomina, S, Howard, T.D, Sleator, O.K, Golovanova, M, O'Ryan, L, Leyland, M.L, Grossmann, J.G, Collins, R.F, Prince, S.M. | | Deposit date: | 2010-07-15 | | Release date: | 2011-07-20 | | Last modified: | 2019-11-13 | | Method: | ELECTRON MICROSCOPY (22.9 Å), SOLUTION SCATTERING | | Cite: | Self-Directed Assembly and Clustering of the Cytoplasmic Domains of Inwardly Rectifying Kir2.1 Potassium Channels on Association with Psd-95
Biochim.Biophys.Acta, 1808, 2011
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7YP0
 | | Crystal structure of CtGST | | Descriptor: | Glutathione S-transferase | | Authors: | Yang, J, Fan, J.P, Lei, X.G. | | Deposit date: | 2022-08-02 | | Release date: | 2024-02-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Enzymatic Degradation of Deoxynivalenol with the Engineered Detoxification Enzyme Fhb7.
Jacs Au, 4, 2024
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2M0M
 | | Structural Characterization of Minor Ampullate Spidroin Domains and their Distinct Roles in Fibroin Solubility and Fiber Formation | | Descriptor: | Minor ampullate fibroin 1 | | Authors: | Yang, D, Gao, Z, Lin, Z, Huang, W, Lai, C, Fan, J. | | Deposit date: | 2012-10-30 | | Release date: | 2013-03-27 | | Method: | SOLUTION NMR | | Cite: | Structural characterization of minor ampullate spidroin domains and their distinct roles in fibroin solubility and fiber formation
Plos One, 8, 2013
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6NZM
 | | Brutons tyrosine kinase in complex with compound 50. | | Descriptor: | 1,2-ETHANEDIOL, N-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea, Tyrosine-protein kinase BTK | | Authors: | Marcotte, D.J. | | Deposit date: | 2019-02-14 | | Release date: | 2019-06-12 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Optimization of novel reversible Bruton's tyrosine kinase inhibitors identified using Tethering-fragment-based screens.
Bioorg.Med.Chem., 27, 2019
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7N4Q
 | | Bruton's tyrosine kinase in complex with compound 45 | | Descriptor: | (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide, Tyrosine-protein kinase BTK | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2021-06-04 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 44, 2021
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7N4S
 | | Bruton's tyrosine kinase in complex with compound 65 | | Descriptor: | (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one, Tyrosine-protein kinase BTK | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2021-06-04 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 44, 2021
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7N4R
 | | Bruton's tyrosine kinase in complex with compound 21 | | Descriptor: | DIMETHYL SULFOXIDE, N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide, Tyrosine-protein kinase BTK | | Authors: | Metrick, C.M, Marcotte, D.J. | | Deposit date: | 2021-06-04 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 44, 2021
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4ZP0
 | | Crystal structure of E. coli multidrug transporter MdfA in complex with deoxycholate | | Descriptor: | (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID, LAURYL DIMETHYLAMINE-N-OXIDE, Multidrug transporter MdfA | | Authors: | Zhang, X.C, Heng, J, Zhao, Y, Wang, X. | | Deposit date: | 2015-05-07 | | Release date: | 2015-08-19 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Substrate-bound structure of the E. coli multidrug resistance transporter MdfA
Cell Res., 25, 2015
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4ZOW
 | | Crystal structure of E. coli multidrug transporter MdfA in complex with chloramphenicol | | Descriptor: | CHLORAMPHENICOL, Multidrug transporter MdfA | | Authors: | Zhang, X.C, Heng, J, Zhao, Y, Wang, X. | | Deposit date: | 2015-05-07 | | Release date: | 2015-08-19 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Substrate-bound structure of the E. coli multidrug resistance transporter MdfA
Cell Res., 25, 2015
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4ZP2
 | | Crystal structure of E. coli multidrug transporter MdfA in complex with n-dodecyl-N,N-dimethylamine-N-oxide | | Descriptor: | LAURYL DIMETHYLAMINE-N-OXIDE, Multidrug transporter MdfA | | Authors: | Zhang, X.C, Heng, J, Zhao, Y, Wang, X. | | Deposit date: | 2015-05-07 | | Release date: | 2015-08-19 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Substrate-bound structure of the E. coli multidrug resistance transporter MdfA
Cell Res., 25, 2015
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1M5Z
 | | The PDZ7 of Glutamate Receptor Interacting Protein Binds to its Target via a Novel Hydrophobic Surface Area | | Descriptor: | AMPA receptor interacting protein | | Authors: | Feng, W, Fan, J, Jiang, M, Shi, Y, Zhang, M. | | Deposit date: | 2002-07-11 | | Release date: | 2002-11-06 | | Last modified: | 2022-02-23 | | Method: | SOLUTION NMR | | Cite: | The PDZ7 of Glutamate Receptor Interacting Protein Binds to its Target via a Novel Hydrophobic Surface Area
J.Biol.Chem., 277, 2002
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3WDO
 | | Structure of E. coli YajR transporter | | Descriptor: | MFS Transporter | | Authors: | Jiang, D. | | Deposit date: | 2013-06-19 | | Release date: | 2013-08-07 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Structure of the YajR transporter suggests a transport mechanism based on the conserved motif A
Proc.Natl.Acad.Sci.USA, 110, 2013
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7DFE
 | | NMR structure of TuSp2-RP | | Descriptor: | B6 protein | | Authors: | Lin, Z, Fan, T, Fan, J. | | Deposit date: | 2020-11-07 | | Release date: | 2021-11-17 | | Last modified: | 2022-06-08 | | Method: | SOLUTION NMR | | Cite: | 1H, 15N and 13C resonance assignments of a repetitive domain of tubuliform spidroin 2
Biomol.Nmr Assign., 15, 2021
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4X7Q
 | | PIM2 kinase in complex with Compound 1s | | Descriptor: | 2-(2,6-difluorophenyl)-N-{4-[(3S)-pyrrolidin-3-yloxy]pyridin-3-yl}-1,3-thiazole-4-carboxamide, PHOSPHATE ION, Serine/threonine-protein kinase pim-2 | | Authors: | Marcotte, D.J, Silvian, L.F. | | Deposit date: | 2014-12-09 | | Release date: | 2015-02-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Structure-based design of low-nanomolar PIM kinase inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
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4XHK
 | | PIM1 kinase in complex with Compound 1s | | Descriptor: | 2-(2,6-difluorophenyl)-N-{4-[(3S)-pyrrolidin-3-yloxy]pyridin-3-yl}-1,3-thiazole-4-carboxamide, Serine/threonine-protein kinase pim-1 | | Authors: | Marcotte, D.J, Silvian, L.F. | | Deposit date: | 2015-01-05 | | Release date: | 2015-02-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based design of low-nanomolar PIM kinase inhibitors.
Bioorg.Med.Chem.Lett., 25, 2015
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7DAV
 | | The native crystal structure of COVID-19 main protease | | Descriptor: | COVID-19 MAIN PROTEASE | | Authors: | He, Z.S, He, B, Cao, P, Jiang, H.D, Gong, Y, Gao, X.Y. | | Deposit date: | 2020-10-18 | | Release date: | 2021-11-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | A comparison of Remdesivir versus gold cluster in COVID-19 animal model: A better therapeutic outcome of gold cluster.
Nano Today, 44, 2022
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7DAT
 | | The crystal structure of COVID-19 main protease treated by AF | | Descriptor: | COVID-19 MAIN PROTEASE, GOLD ION | | Authors: | He, Z.S, He, B, Cao, P, Jiang, H.D, Gong, Y, Gao, X.Y. | | Deposit date: | 2020-10-18 | | Release date: | 2021-11-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | A comparison of Remdesivir versus gold cluster in COVID-19 animal model: A better therapeutic outcome of gold cluster.
Nano Today, 44, 2022
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7DAU
 | | The crystal structure of COVID-19 main protease treated by GA | | Descriptor: | COVID-19 MAIN PROTEASE, GOLD ION | | Authors: | He, Z.S, He, B, Cao, P, Jiang, H.D, Gong, Y, Gao, X.Y. | | Deposit date: | 2020-10-18 | | Release date: | 2021-11-03 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | A comparison of Remdesivir versus gold cluster in COVID-19 animal model: A better therapeutic outcome of gold cluster.
Nano Today, 44, 2022
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6IEG
 | | Crystal structure of human MTR4 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Exosome RNA helicase MTR4, MAGNESIUM ION | | Authors: | Chen, J.Y, Yun, C.H. | | Deposit date: | 2018-09-14 | | Release date: | 2019-04-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.55 Å) | | Cite: | NRDE2 negatively regulates exosome functions by inhibiting MTR4 recruitment and exosome interaction.
Genes Dev., 33, 2019
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6IEH
 | | Crystal structures of the hMTR4-NRDE2 complex | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, Exosome RNA helicase MTR4, ... | | Authors: | Chen, J.Y, Yun, C.H. | | Deposit date: | 2018-09-14 | | Release date: | 2019-04-03 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.892 Å) | | Cite: | NRDE2 negatively regulates exosome functions by inhibiting MTR4 recruitment and exosome interaction.
Genes Dev., 33, 2019
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6J1Q
 | | Crystal structure of Candida Antarctica Lipase B mutant - RS | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Cen, Y.X, Zhou, J.H, Wu, Q. | | Deposit date: | 2018-12-29 | | Release date: | 2020-01-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Stereodivergent Protein Engineering of a Lipase To Access All Possible Stereoisomers of Chiral Esters with Two Stereocenters.
J.Am.Chem.Soc., 141, 2019
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6J1S
 | | Crystal structure of Candida Antarctica Lipase B mutant - SS | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Lipase B, ... | | Authors: | Cen, Y.X, Zhou, J.H, Wu, Q. | | Deposit date: | 2018-12-29 | | Release date: | 2020-01-01 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Stereodivergent Protein Engineering of a Lipase To Access All Possible Stereoisomers of Chiral Esters with Two Stereocenters.
J.Am.Chem.Soc., 141, 2019
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