7N1Q
 
 | | Structural basis for enhanced infectivity and immune evasion of SARS-CoV-2 variants | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhang, J, Cai, Y.F, Xiao, T.S, Rawson, S, Peng, H.Q, Sterling, S.M, Walsh Jr, R.M, Volloch, S.R, Chen, B. | | Deposit date: | 2021-05-28 | | Release date: | 2021-07-07 | | Last modified: | 2021-08-18 | | Method: | ELECTRON MICROSCOPY (3.44 Å) | | Cite: | Structural basis for enhanced infectivity and immune evasion of SARS-CoV-2 variants.
Science, 373, 2021
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7N1V
 | | Structural basis for enhanced infectivity and immune evasion of SARS-CoV-2 variants | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhang, J, Cai, Y.F, Xiao, T.S, Rawson, S, Peng, H.Q, Sterling, S.M, Walsh Jr, R.M, Volloch, S.R, Chen, B. | | Deposit date: | 2021-05-28 | | Release date: | 2021-07-07 | | Last modified: | 2021-08-18 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structural basis for enhanced infectivity and immune evasion of SARS-CoV-2 variants.
Science, 373, 2021
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5DV4
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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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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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5DV2
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7OIL
 | | mPI3Kd in complex with compound 58 | | Descriptor: | 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxidanylidenepyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, SODIUM ION | | Authors: | Petersen, J. | | Deposit date: | 2021-05-11 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of AZD8154, a Dual PI3K gamma delta Inhibitor for the Treatment of Asthma.
J.Med.Chem., 64, 2021
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7OI4
 | | mPI3Kd in complex with compound 12 | | Descriptor: | N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[[4-[(dimethylamino)methyl]phenyl]sulfamoyl]-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Petersen, J. | | Deposit date: | 2021-05-11 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of AZD8154, a Dual PI3K gamma delta Inhibitor for the Treatment of Asthma.
J.Med.Chem., 64, 2021
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7OIS
 | | mPI3Kd in complex with compound 7 | | Descriptor: | N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(3-methylsulfonylphenyl)sulfamoyl]-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, SODIUM ION | | Authors: | Petersen, J. | | Deposit date: | 2021-05-12 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of AZD8154, a Dual PI3K gamma delta Inhibitor for the Treatment of Asthma.
J.Med.Chem., 64, 2021
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7OIJ
 | | mPI3Kd in complex with an inhibitor | | Descriptor: | 6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, SODIUM ION, ... | | Authors: | Petersen, J. | | Deposit date: | 2021-05-11 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of AZD8154, a Dual PI3K gamma delta Inhibitor for the Treatment of Asthma.
J.Med.Chem., 64, 2021
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3DB6
 | | Crystal structure of an activated (Thr->Asp) Polo-like kinase 1 (Plk1) catalytic domain in complex with Compound 902 | | Descriptor: | 1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-(2-{[6-(1H-1,2,4-triazol-3-ylamino)pyrimidin-4-yl]amino}ethyl)-1,3-thiazol-2(3H)-ylidene]urea, Polo-like kinase 1 | | Authors: | Elling, R.A, Fucini, R.V, Zhu, J, Barr, K.J, Romanowski, M.J. | | Deposit date: | 2008-05-30 | | Release date: | 2008-08-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structure of the Brachydanio rerio Polo-like kinase 1 (Plk1) catalytic domain in complex with an extended inhibitor targeting the adaptive pocket of the enzyme.
Acta Crystallogr.,Sect.F, 64, 2008
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3DXY
 | | Crystal structure of EcTrmB in complex with SAM | | Descriptor: | GLYCEROL, S-ADENOSYLMETHIONINE, SULFATE ION, ... | | Authors: | Zhou, H.H, Liu, Q, Gao, Y.X, Teng, M.K, Niu, L.W. | | Deposit date: | 2008-07-25 | | Release date: | 2009-05-19 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Monomeric tRNA (m(7)G46) methyltransferase from Escherichia coli presents a novel structure at the function-essential insertion
Proteins, 76, 2009
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3DXX
 | | Crystal structure of EcTrmB | | Descriptor: | GLYCEROL, tRNA (guanine-N(7)-)-methyltransferase | | Authors: | Zhou, H.H, Liu, Q, Gao, Y.X, Teng, M.K, Niu, L.W. | | Deposit date: | 2008-07-25 | | Release date: | 2009-05-19 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Monomeric tRNA (m(7)G46) methyltransferase from Escherichia coli presents a novel structure at the function-essential insertion
Proteins, 76, 2009
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3DXZ
 | | Crystal structure of EcTrmB in complex with SAH | | Descriptor: | 1,2-ETHANEDIOL, S-ADENOSYL-L-HOMOCYSTEINE, SULFATE ION, ... | | Authors: | Zhou, H.H, Liu, Q, Gao, Y.X, Teng, M.K, Niu, L.W. | | Deposit date: | 2008-07-25 | | Release date: | 2009-05-19 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Monomeric tRNA (m(7)G46) methyltransferase from Escherichia coli presents a novel structure at the function-essential insertion
Proteins, 76, 2009
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4GJ3
 | | Tyk2 (JH1) in complex with 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide | | Descriptor: | 2,6-dichloro-4-cyano-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Ultsch, M.H. | | Deposit date: | 2012-08-09 | | Release date: | 2013-05-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Lead Optimization of a 4-Aminopyridine Benzamide Scaffold To Identify Potent, Selective, and Orally Bioavailable TYK2 Inhibitors.
J.Med.Chem., 56, 2013
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4GJ2
 | | Tyk2 (JH1) in complex with 2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide | | Descriptor: | 2,6-dichloro-N-[2-({[(1R,2R)-2-fluorocyclopropyl]carbonyl}amino)pyridin-4-yl]benzamide, Non-receptor tyrosine-protein kinase TYK2 | | Authors: | Ultsch, M.H. | | Deposit date: | 2012-08-09 | | Release date: | 2013-05-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Lead Optimization of a 4-Aminopyridine Benzamide Scaffold To Identify Potent, Selective, and Orally Bioavailable TYK2 Inhibitors.
J.Med.Chem., 56, 2013
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4GII
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4Z64
 | | the plant peptide hormone receptor complex in arabidopsis | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Phytosulfokine, ... | | Authors: | Chai, J, Wang, J, Han, Z. | | Deposit date: | 2015-04-03 | | Release date: | 2016-03-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.659 Å) | | Cite: | Allosteric receptor activation by the plant peptide hormone phytosulfokine
Nature, 525, 2015
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4Z63
 | | The plant peptide hormone receptor in arabidopsis | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Phytosulfokine, Phytosulfokine receptor 1 | | Authors: | Chai, J, Wang, J, Han, Z. | | Deposit date: | 2015-04-03 | | Release date: | 2016-03-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.514 Å) | | Cite: | Allosteric receptor activation by the plant peptide hormone phytosulfokine
Nature, 525, 2015
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3PWY
 | | Crystal structure of an extender (SPD28345)-modified human PDK1 complex 2 | | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide | | Authors: | Elling, R.A, Penny, D.M, Simmons, R.L, Erlanson, D.A, Romanowski, M.J. | | Deposit date: | 2010-12-09 | | Release date: | 2011-04-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery.
Bioorg.Med.Chem.Lett., 21, 2011
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2M01
 | | Solution structure of Kunitz-type neurotoxin LmKKT-1a from scorpion venom | | Descriptor: | Protease inhibitor LmKTT-1a | | Authors: | Luo, F, Jiang, L, Liu, M, Chen, Z, Wu, Y. | | Deposit date: | 2012-10-15 | | Release date: | 2013-11-13 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Genomic and structural characterization of Kunitz-type peptide LmKTT-1a highlights diversity and evolution of scorpion potassium channel toxins.
Plos One, 8, 2013
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3PN1
 | | Novel Bacterial NAD+-dependent DNA Ligase Inhibitors with Broad Spectrum Potency and Antibacterial Efficacy In Vivo | | Descriptor: | 1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide, 2-(butylsulfanyl)adenosine, DNA ligase | | Authors: | Mills, S, Eakin, A, Buurman, E, Newman, J, Gao, N, Huynh, H, Johnson, K, Lahiri, S, Shapiro, A, Walkup, G, Wei, Y, Stokes, S. | | Deposit date: | 2010-11-18 | | Release date: | 2011-01-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Novel Bacterial NAD+-Dependent DNA Ligase Inhibitors with Broad-Spectrum Activity and Antibacterial Efficacy In Vivo.
Antimicrob.Agents Chemother., 55, 2011
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4Z5W
 | | The plant peptide hormone receptor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Phytosulfokine, ... | | Authors: | Chai, J, Wang, J, Han, Z. | | Deposit date: | 2015-04-03 | | Release date: | 2016-03-02 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Allosteric receptor activation by the plant peptide hormone phytosulfokine
Nature, 525, 2015
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4Z61
 | | The plant peptide hormone receptor complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, PTR-ILE-PTR-THR-GLN, Phytosulfokine receptor 1, ... | | Authors: | Chai, J, Wang, J. | | Deposit date: | 2015-04-03 | | Release date: | 2016-03-02 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Allosteric receptor activation by the plant peptide hormone phytosulfokine
Nature, 525, 2015
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