8GOF
 
 | | Structure of hSLC19A1+PMX | | Descriptor: | 2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID, Reduced folate transporter | | Authors: | Zhang, Q.X, Zhang, X.Y, Zhu, Y.L, Sun, P.P, Gao, A, Zhang, L.G, Gao, P. | | Deposit date: | 2022-08-24 | | Release date: | 2022-10-05 | | Last modified: | 2024-07-03 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Recognition of cyclic dinucleotides and folates by human SLC19A1.
Nature, 612, 2022
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7T9U
 | | Crystal structure of hSTING with an agonist (SHR169224) | | Descriptor: | (3S,4S)-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-4-(prop-2-en-1-yl)-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazine-8-carboxamide, CALCIUM ION, Stimulator of interferon genes protein | | Authors: | Chowdhury, R, Miller, M. | | Deposit date: | 2021-12-20 | | Release date: | 2022-12-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | SHR1032, a novel STING agonist, stimulates anti-tumor immunity and directly induces AML apoptosis.
Sci Rep, 12, 2022
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7T9V
 | | Crystal structure of hSTING with the agonist, SHR171032 | | Descriptor: | (3S,4S)-4-(3-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-benzimidazol-1-yl}propyl)-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazine-8-carboxamide, CALCIUM ION, Stimulator of interferon genes protein | | Authors: | Chowdhury, R, Miller, M. | | Deposit date: | 2021-12-20 | | Release date: | 2022-12-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | SHR1032, a novel STING agonist, stimulates anti-tumor immunity and directly induces AML apoptosis.
Sci Rep, 12, 2022
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3V3E
 | | Crystal Structure of the Human Nur77 Ligand-binding Domain | | Descriptor: | GLYCEROL, Nuclear receptor subfamily 4 group A member 1 | | Authors: | Zhang, Q, Shi, C, Yang, K, Chen, Y, Zhan, Y, Wu, Q, Lin, T. | | Deposit date: | 2011-12-13 | | Release date: | 2012-09-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | The orphan nuclear receptor Nur77 regulates LKB1 localization and activates AMPK
Nat.Chem.Biol., 8, 2012
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7CFS
 | | Cryo-EM strucutre of human acid-sensing ion channel 1a at pH 8.0 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Acid-sensing ion channel 1, CHOLESTEROL HEMISUCCINATE, ... | | Authors: | Sun, D.M, Liu, S.L, Li, S.Y, Yang, F, Tian, C.L. | | Deposit date: | 2020-06-28 | | Release date: | 2020-10-21 | | Method: | ELECTRON MICROSCOPY (3.56 Å) | | Cite: | Structural insights into human acid-sensing ion channel 1a inhibition by snake toxin mambalgin1.
Elife, 9, 2020
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7CFT
 | | Cryo-EM strucutre of human acid-sensing ion channel 1a in complex with snake toxin Mambalgin1 at pH 8.0 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Acid-sensing ion channel 1, Mambalgin-1 | | Authors: | Sun, D.M, Liu, S.L, Li, S.Y, Yang, F, Tian, C.L. | | Deposit date: | 2020-06-28 | | Release date: | 2020-10-21 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Structural insights into human acid-sensing ion channel 1a inhibition by snake toxin mambalgin1.
Elife, 9, 2020
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5LC0
 | | Crystal structure of Zika virus NS2B-NS3 protease in complex with a boronate inhibitor | | Descriptor: | N-((S)-3-(4-(aminomethyl)phenyl)-1-(((R)-4-guanidino-1-(5-hydroxy-1,3,2-dioxaborinan-2-yl)butyl)amino)-1-oxopropan-2-yl)benzamide, NS2B-NS3 protease,NS2B-NS3 protease | | Authors: | Lei, J, Hansen, G, Zhang, L.L, Hilgenfeld, R. | | Deposit date: | 2016-06-18 | | Release date: | 2016-07-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of Zika virus NS2B-NS3 protease in complex with a boronate inhibitor.
Science, 353, 2016
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6M0J
 | | Crystal structure of SARS-CoV-2 spike receptor-binding domain bound with ACE2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, CHLORIDE ION, ... | | Authors: | Wang, X, Lan, J, Ge, J, Yu, J, Shan, S. | | Deposit date: | 2020-02-21 | | Release date: | 2020-03-18 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure of the SARS-CoV-2 spike receptor-binding domain bound to the ACE2 receptor.
Nature, 581, 2020
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7QUB
 | | EV-A71-3Cpro in complex with inhibitor MG78 | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, Protease 3C, SODIUM ION | | Authors: | El Kilani, H, Hilgenfeld, R. | | Deposit date: | 2022-01-17 | | Release date: | 2022-04-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease.
Molecules, 27, 2022
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7QL8
 | | SARS-COV2 Main Protease in complex with inhibitor MG78 | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | El Kilani, H, Hilgenfeld, R. | | Deposit date: | 2021-12-19 | | Release date: | 2022-04-27 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.807 Å) | | Cite: | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease.
Molecules, 27, 2022
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7QG5
 | | IRAK4 in complex with inhibitor | | Descriptor: | 4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | | Authors: | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | Deposit date: | 2021-12-07 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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7QG2
 | | IRAK4 in complex with inhibitor | | Descriptor: | 6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | | Authors: | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | Deposit date: | 2021-12-07 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.031 Å) | | Cite: | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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7QG1
 | | IRAK4 in complex with inhibitor | | Descriptor: | Interleukin-1 receptor-associated kinase 4, methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxidanylidene-pyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate | | Authors: | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | Deposit date: | 2021-12-07 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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7QG3
 | | IRAK4 in complex with inhibitor | | Descriptor: | 6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | | Authors: | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | Deposit date: | 2021-12-07 | | Release date: | 2022-05-04 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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7BTF
 | | SARS-CoV-2 RNA-dependent RNA polymerase in complex with cofactors in reduced condition | | Descriptor: | Non-structural protein 7, Non-structural protein 8, RNA-directed RNA polymerase, ... | | Authors: | Gao, Y, Yan, L, Huang, Y, Liu, F, Cao, L, Wang, T, Wang, Q, Lou, Z, Rao, Z. | | Deposit date: | 2020-04-01 | | Release date: | 2020-04-08 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (2.95 Å) | | Cite: | Structure of the RNA-dependent RNA polymerase from COVID-19 virus.
Science, 368, 2020
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3V3Q
 | | Crystal Structure of Human Nur77 Ligand-binding Domain in Complex with Ethyl 2-[2,3,4 trimethoxy-6(1-octanoyl)phenyl]acetate | | Descriptor: | GLYCEROL, Nuclear receptor subfamily 4 group A member 1, SODIUM ION, ... | | Authors: | Zhang, Q, Shi, C, Yang, K, Chen, Y, Zhan, Y, Wu, Q, Lin, T. | | Deposit date: | 2011-12-14 | | Release date: | 2012-09-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | The orphan nuclear receptor Nur77 regulates LKB1 localization and activates AMPK
Nat.Chem.Biol., 8, 2012
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7DTW
 | | Human Calcium-Sensing Receptor in the inactive close-close conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Extracellular calcium-sensing receptor | | Authors: | Ling, S.L, Tian, C.L, Shi, P, Liu, S.L, Meng, X.Y, Liu, L, Sun, D.M, Shi, C.W. | | Deposit date: | 2021-01-06 | | Release date: | 2021-03-10 | | Last modified: | 2021-04-14 | | Method: | ELECTRON MICROSCOPY (4.5 Å) | | Cite: | Structural mechanism of cooperative activation of the human calcium-sensing receptor by Ca 2+ ions and L-tryptophan.
Cell Res., 31, 2021
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7DTU
 | | Human Calcium-Sensing Receptor bound with L-Trp | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Extracellular calcium-sensing receptor, ... | | Authors: | Ling, S.L, Tian, C.L, Shi, P, Liu, S.L, Meng, X.Y, Liu, L, Sun, D.M, Shi, C.W. | | Deposit date: | 2021-01-06 | | Release date: | 2021-03-10 | | Last modified: | 2021-04-14 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | Structural mechanism of cooperative activation of the human calcium-sensing receptor by Ca 2+ ions and L-tryptophan.
Cell Res., 31, 2021
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7DTT
 | | Human Calcium-Sensing Receptor bound with calcium ions | | 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)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ling, S.L, Tian, C.L, Shi, P, Liu, S.L, Meng, X.Y, Sun, D.M, Liu, L, Shi, C.W. | | Deposit date: | 2021-01-06 | | Release date: | 2021-03-10 | | Last modified: | 2021-04-14 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structural mechanism of cooperative activation of the human calcium-sensing receptor by Ca 2+ ions and L-tryptophan.
Cell Res., 31, 2021
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7DTV
 | | Human Calcium-Sensing Receptor bound with L-Trp and calcium ions | | 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)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ling, S.L, Tian, C.L, Shi, P, Liu, S.L, Meng, X.Y, Liu, L, Sun, D.M, Shi, C.W. | | Deposit date: | 2021-01-06 | | Release date: | 2021-03-10 | | Last modified: | 2021-04-14 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structural mechanism of cooperative activation of the human calcium-sensing receptor by Ca 2+ ions and L-tryptophan.
Cell Res., 31, 2021
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6LJ9
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6LJB
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8KHD
 | | The interface structure of Omicron RBD binding to 5817 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of 5817, Light chain of 5817, ... | | Authors: | Cao, L, Wang, X. | | Deposit date: | 2023-08-21 | | Release date: | 2024-04-17 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Identification of a broad sarbecovirus neutralizing antibody targeting a conserved epitope on the receptor-binding domain.
Cell Rep, 43, 2024
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8KHC
 | | SARS-CoV-2 Omicron spike in complex with 5817 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of 5817 Fab, ... | | Authors: | Cao, L, Wang, X. | | Deposit date: | 2023-08-21 | | Release date: | 2024-04-17 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Identification of a broad sarbecovirus neutralizing antibody targeting a conserved epitope on the receptor-binding domain.
Cell Rep, 43, 2024
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6LZH
 | | Crystal structure of Alpha/beta hydrolase GrgF from Penicillium sp. sh18 | | Descriptor: | GrgF, SODIUM ION | | Authors: | Wang, H, Yu, J, Wang, W.G, Matsuda, Y, Yao, M. | | Deposit date: | 2020-02-19 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Molecular Basis for the Biosynthesis of an Unusual Chain-Fused Polyketide, Gregatin A.
J.Am.Chem.Soc., 142, 2020
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