7KXM
 
 | | BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED | | Descriptor: | 4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide, Tyrosine-protein kinase BTK | | Authors: | Gardberg, A. | | Deposit date: | 2020-12-04 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
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6N9P
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8I3E
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6DI3
 | | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND | | Descriptor: | 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide, Tyrosine-protein kinase BTK | | Authors: | GARDBERG, A. | | Deposit date: | 2018-05-22 | | Release date: | 2018-09-05 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit.
Bioorg. Med. Chem. Lett., 28, 2018
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6DI9
 | | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH COVALENT INHIBITOR | | Descriptor: | 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-{[4-(tert-butylcarbamoyl)phenyl]amino}pyridine-3-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | | Authors: | GARDBERG, A. | | Deposit date: | 2018-05-23 | | Release date: | 2018-09-05 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Discovery of potent, highly selective covalent irreversible BTK inhibitors from a fragment hit.
Bioorg. Med. Chem. Lett., 28, 2018
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8DHT
 | | Crystal structure of a typeIII Rubisco | | Descriptor: | 3-PHOSPHOGLYCERIC ACID, ACETATE ION, GLYCEROL, ... | | Authors: | Qingqiu, H. | | Deposit date: | 2022-06-28 | | Release date: | 2022-11-30 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | Crystal structure of a type III Rubisco in complex with its product 3-phosphoglycerate.
Proteins, 91, 2023
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6PDX
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6DI0
 | | CRYSTAL STRUCTURE OF BTK IN COMPLEX WITH FRAGMENT LIGAND | | Descriptor: | 6-(cyclohexylamino)pyridine-3-carboxamide, Tyrosine-protein kinase BTK | | Authors: | MOCHALKIN, I. | | Deposit date: | 2018-05-22 | | Release date: | 2018-10-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Discovery of a novel series of pyridine and pyrimidine carboxamides as potent and selective covalent inhibitors of Btk.
Bioorg. Med. Chem. Lett., 28, 2018
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5GMZ
 | | Hepatitis B virus core protein Y132A mutant in complex with 4-methyl heteroaryldihydropyrimidine | | Descriptor: | (2S)-4,4-difluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid, CHLORIDE ION, Core protein, ... | | Authors: | Xu, Z.H, Zhou, Z. | | Deposit date: | 2016-07-18 | | Release date: | 2016-08-10 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design and Synthesis of Orally Bioavailable 4-Methyl Heteroaryldihydropyrimidine Based Hepatitis B Virus (HBV) Capsid Inhibitors
J.Med.Chem., 59, 2016
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6O8D
 | | Anti-CD28xCD3 CODV Fab bound to CD28 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Anti-CD28xCD3 CODV Fab Heavy chain, ... | | Authors: | Lord, D.M, Wei, R.R. | | Deposit date: | 2019-03-09 | | Release date: | 2019-11-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.547 Å) | | Cite: | Trispecific antibodies enhance the therapeutic efficacy of tumor-directed T cells through T cell receptor co-stimulation
To Be Published
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6OMU
 | | Structure of human Bruton's Tyrosine Kinase in complex with Evobrutinib | | Descriptor: | 1-[4-({[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino}methyl)piperidin-1-yl]prop-2-en-1-one, CHLORIDE ION, Tyrosine-protein kinase BTK | | Authors: | Mochalkin, I, Gardberg, A.S. | | Deposit date: | 2019-04-19 | | Release date: | 2019-08-14 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Discovery of Evobrutinib: An Oral, Potent, and Highly Selective, Covalent Bruton's Tyrosine Kinase (BTK) Inhibitor for the Treatment of Immunological Diseases.
J.Med.Chem., 62, 2019
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6O89
 | | Anti-CD28xCD3 CODV Fab | | Descriptor: | Anti-CD28xCD3 CODV-Fab Heavy chain, Anti-CD28xCD3 CODV-Fab Light chain | | Authors: | Lord, D.M, Wei, R.R. | | Deposit date: | 2019-03-09 | | Release date: | 2019-11-20 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Trispecific antibodies enhance the therapeutic efficacy of tumor-directed T cells through T cell receptor co-stimulation
Nat Cancer, 1, 2020
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8KHU
 | | Hepatitis B virus core protein Y132A mutant in complex with THPP derivatives 48 | | Descriptor: | (6~{S},7~{R})-6,7-dimethyl-3-(2-oxidanylidenepyrrolidin-1-yl)-~{N}-[3,4,5-tris(fluoranyl)phenyl]-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazine-5-carboxamide, Capsid protein, GLYCEROL, ... | | Authors: | Zhou, Z, Xu, Z.H. | | Deposit date: | 2023-08-22 | | Release date: | 2023-10-25 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of 4,5,6,7-Tetrahydropyrazolo[1.5-a]pyrizine Derivatives as Core Protein Allosteric Modulators (CpAMs) for the Inhibition of Hepatitis B Virus.
J.Med.Chem., 66, 2023
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8G2M
 | | The tumor activated anti-CTLA-4 monoclonal antibody XTX101 demonstrates tumor-growth inhibition and tumor-selective pharmacodynamics in mouse models of cancer | | Descriptor: | CITRIC ACID, Heavy chain of humanized IgG, Light chain of humanized IgG, ... | | Authors: | Williams, J.C, Williams, J.C. | | Deposit date: | 2023-02-05 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | XTX101, a tumor-activated, Fc-enhanced anti-CTLA-4 monoclonal antibody, demonstrates tumor-growth inhibition and tumor-selective pharmacodynamics in mouse models of cancer.
J Immunother Cancer, 11, 2023
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5I8R
 | | aSMase with zinc | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Sphingomyelin phosphodiesterase, ... | | Authors: | Zhou, Y.F, Wei, R.R. | | Deposit date: | 2016-02-19 | | Release date: | 2016-09-07 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.646 Å) | | Cite: | Human acid sphingomyelinase structures provide insight to molecular basis of Niemann-Pick disease.
Nat Commun, 7, 2016
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5I81
 | | aSMase with zinc | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, SULFATE ION, ... | | Authors: | Zhou, Y.F, Wei, R.R. | | Deposit date: | 2016-02-18 | | Release date: | 2016-09-07 | | Last modified: | 2021-03-24 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Human acid sphingomyelinase structures provide insight to molecular basis of Niemann-Pick disease.
Nat Commun, 7, 2016
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5I85
 | | aSMase with zinc and phosphocholine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, PHOSPHOCHOLINE, ... | | Authors: | Zhou, Y.F, Wei, R.R. | | Deposit date: | 2016-02-18 | | Release date: | 2016-09-07 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Human acid sphingomyelinase structures provide insight to molecular basis of Niemann-Pick disease.
Nat Commun, 7, 2016
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6VC9
 | | TB19 complex | | Descriptor: | 1,2-ETHANEDIOL, 5'-nucleotidase, ecto (CD73), ... | | Authors: | Zhou, Y.F, Lord, D.M. | | Deposit date: | 2019-12-20 | | Release date: | 2020-11-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | A highly potent CD73 biparatopic antibody blocks organization of the enzyme active site through dual mechanisms.
J.Biol.Chem., 295, 2020
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6VCA
 | | TB38 complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5'-nucleotidase, ... | | Authors: | Zhou, Y.F, Lord, D.M. | | Deposit date: | 2019-12-20 | | Release date: | 2020-11-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.73 Å) | | Cite: | A highly potent CD73 biparatopic antibody blocks organization of the enzyme active site through dual mechanisms.
J.Biol.Chem., 295, 2020
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6X3I
 | | NNAS Fc mutant | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Immunoglobulin gamma-1 heavy chain, beta-D-mannopyranose | | Authors: | Wei, R, Zhou, Y.F. | | Deposit date: | 2020-05-21 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.268 Å) | | Cite: | Engineered Fc-glycosylation switch to eliminate antibody effector function.
Mabs, 12, 2020
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4GY2
 | | Crystal structure of apo-Ia-actin complex | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Actin, alpha skeletal muscle, ... | | Authors: | Tsurumura, T, Oda, M, Nagahama, M, Tsuge, H. | | Deposit date: | 2012-09-05 | | Release date: | 2013-02-20 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Arginine ADP-ribosylation mechanism based on structural snapshots of iota-toxin and actin complex
Proc.Natl.Acad.Sci.USA, 110, 2013
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4H0V
 | | Crystal structure of NAD+-Ia(E378S)-actin complex | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | | Authors: | Tsurumura, T, Oda, M, Nagahama, M, Tsuge, H. | | Deposit date: | 2012-09-10 | | Release date: | 2013-02-20 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Arginine ADP-ribosylation mechanism based on structural snapshots of iota-toxin and actin complex
Proc.Natl.Acad.Sci.USA, 110, 2013
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4H0X
 | | Crystal structure of NAD+-Ia(E380A)-actin complex | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | | Authors: | Tsurumura, T, Oda, M, Nagahama, M, Tsuge, H. | | Deposit date: | 2012-09-10 | | Release date: | 2013-02-20 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Arginine ADP-ribosylation mechanism based on structural snapshots of iota-toxin and actin complex
Proc.Natl.Acad.Sci.USA, 110, 2013
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4H0T
 | | Crystal structure of Ia-ADPR-actin complex | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | | Authors: | Tsurumura, T, Oda, M, Nagahama, M, Tsuge, H. | | Deposit date: | 2012-09-10 | | Release date: | 2013-02-20 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Arginine ADP-ribosylation mechanism based on structural snapshots of iota-toxin and actin complex
Proc.Natl.Acad.Sci.USA, 110, 2013
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4H0Y
 | | Crystal structure of NAD+-Ia(E380S)-actin complex | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Actin, ... | | Authors: | Tsurumura, T, Oda, M, Nagahama, M, Tsuge, H. | | Deposit date: | 2012-09-10 | | Release date: | 2013-02-20 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Arginine ADP-ribosylation mechanism based on structural snapshots of iota-toxin and actin complex
Proc.Natl.Acad.Sci.USA, 110, 2013
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