6OJP
 
 | | Structure of glycolipid alpha-GSA[8,6P] in complex with mouse CD1d | | Descriptor: | (5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(6-phenylhexyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d1, ... | | Authors: | Zajonc, D.M, Bitra, A. | | Deposit date: | 2019-04-11 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | A molecular switch in mouse CD1d modulates natural killer T cell activation by alpha-galactosylsphingamides.
J.Biol.Chem., 294, 2019
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6Q73
 | | PI3K delta in complex with N[2chloro5(3,6dihydro2Hpyran4yl)pyridin3yl]methanesulfonamide | | Descriptor: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ~{N}-[2-chloranyl-5-(3,6-dihydro-2~{H}-pyran-4-yl)pyridin-3-yl]methanesulfonamide | | Authors: | Convery, M.A, Rowland, P, Down, K, Barton, N. | | Deposit date: | 2018-12-12 | | Release date: | 2018-12-26 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Discovery of Potent, Efficient, and Selective Inhibitors of Phosphoinositide 3-Kinase delta through a Deconstruction and Regrowth Approach.
J.Med.Chem., 61, 2018
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6OKD
 | | Crystal Structure of human transferrin receptor in complex with a cystine-dense peptide | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | Authors: | Finton, K.A.K, Rupert, P.B, Strong, R.K. | | Deposit date: | 2019-04-12 | | Release date: | 2020-04-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A TfR-Binding Cystine-Dense Peptide Promotes Blood-Brain Barrier Penetration of Bioactive Molecules.
J.Mol.Biol., 432, 2020
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5HIC
 | | EGFR kinase domain mutant "TMLR" with a imidazopyridinyl-aminopyrimidine inhibitor | | Descriptor: | Epidermal growth factor receptor, N-{2-[1-(cyclopropylsulfonyl)-1H-pyrazol-4-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-imidazo[4,5-c]pyridin-6-amine, SULFATE ION | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2016-01-11 | | Release date: | 2016-04-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Activation Mechanism of Oncogenic Deletion Mutations in BRAF, EGFR, and HER2.
Cancer Cell, 29, 2016
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4UZD
 | | SAR156497 an exquisitely selective inhibitor of Aurora kinases | | Descriptor: | AURORA KINASE A, ethyl (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-8-oxo-4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate | | Authors: | Pouzieux, S, Delarbre, L, Crenne, J.Y. | | Deposit date: | 2014-09-05 | | Release date: | 2014-11-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Sar156497 an Exquisitely Selective Inhibitor of Aurora Kinases.
J.Med.Chem., 58, 2015
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4UZH
 | | SAR156497 an exquisitely selective inhibitor of Aurora kinases | | Descriptor: | (4S)-4-(2-fluorophenyl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b][1,7]naphthyridin-5-one, AURORA 2 KINASE DOMAIN | | Authors: | Pouzieux, S, Maignan, S, Crenne, J.Y. | | Deposit date: | 2014-09-05 | | Release date: | 2014-11-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Sar156497 an Exquisitely Selective Inhibitor of Aurora Kinases.
J.Med.Chem., 58, 2015
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4Y2A
 | | Crystal Structure of Coxsackie Virus B3 3D polymerase in complex with GPC-N114 inhibitor | | Descriptor: | 2,2'-[(4-chlorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile), 3D polymerase, GLYCEROL, ... | | Authors: | Vives-Adrian, L, Ferrer-Orta, C, Verdaguer, N. | | Deposit date: | 2015-02-09 | | Release date: | 2015-04-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | The RNA Template Channel of the RNA-Dependent RNA Polymerase as a Target for Development of Antiviral Therapy of Multiple Genera within a Virus Family.
Plos Pathog., 11, 2015
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4Y34
 | | Crystal Structure of Coxsackievirus B3 3D polymerase in complex with GPC-N143 | | Descriptor: | 2,2'-[(4-fluorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile), 3D polymerase, GLYCEROL, ... | | Authors: | Vives-Adrian, L, Ferrer-Orta, C, Cerdaguer, N. | | Deposit date: | 2015-02-10 | | Release date: | 2015-04-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | The RNA Template Channel of the RNA-Dependent RNA Polymerase as a Target for Development of Antiviral Therapy of Multiple Genera within a Virus Family.
Plos Pathog., 11, 2015
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4Y3C
 | | I304V 3D polymerase mutant of EMCV | | Descriptor: | 3D polymerase, CHLORIDE ION, GLYCEROL | | Authors: | Verdaguer, N, Ferrer-Orta, C, Vives-Adrian, L. | | Deposit date: | 2015-02-10 | | Release date: | 2015-04-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | The RNA Template Channel of the RNA-Dependent RNA Polymerase as a Target for Development of Antiviral Therapy of Multiple Genera within a Virus Family.
Plos Pathog., 11, 2015
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4Y2C
 | | M300V 3D polymerase mutant of EMCV | | Descriptor: | GLYCEROL, Genome polyprotein | | Authors: | Verdaguer, N, Ferrer-Orta, C, Vives-Adrian, L. | | Deposit date: | 2015-02-09 | | Release date: | 2015-04-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The RNA Template Channel of the RNA-Dependent RNA Polymerase as a Target for Development of Antiviral Therapy of Multiple Genera within a Virus Family.
Plos Pathog., 11, 2015
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5HIB
 | | EGFR kinase domain mutant "TMLR" with a pyrazolopyrimidine inhibitor | | Descriptor: | Epidermal growth factor receptor, N-tert-butyl-5-{[(1-methyl-1H-pyrazol-5-yl)sulfonyl]amino}pyrazolo[1,5-a]pyrimidine-3-carboxamide | | Authors: | Eigenbrot, C, Yu, C. | | Deposit date: | 2016-01-11 | | Release date: | 2016-04-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Activation Mechanism of Oncogenic Deletion Mutations in BRAF, EGFR, and HER2.
Cancer Cell, 29, 2016
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5LNL
 | | Crystal structure of Hsf 1608-1749 putative domain 1 | | Descriptor: | Hsf | | Authors: | Thomsen, M, Wright, J, Ridley, J, Goldman, A. | | Deposit date: | 2016-08-05 | | Release date: | 2017-02-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | The crystal structure of PD1, a Haemophilus surface fibril domain.
Acta Crystallogr F Struct Biol Commun, 73, 2017
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6BAH
 | | Trastuzumab Fab v3 with 5-diphenyl meditope variant | | Descriptor: | Immunoglobulin G binding protein A, Protein L, Trastuzumab Fab heavy chain,IGH@ protein, ... | | Authors: | Bzymek, K.P, King, J.D, Williams, J.C. | | Deposit date: | 2017-10-12 | | Release date: | 2018-09-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Template-Catalyzed, Disulfide Conjugation of Monoclonal Antibodies Using a Natural Amino Acid Tag.
Bioconjug. Chem., 29, 2018
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5MW6
 | | Crystal structure of the BCL6 BTB-domain with compound 1 | | Descriptor: | 5-chloranyl-~{N}-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine, B-cell lymphoma 6 protein | | Authors: | Davies, D.R, Kessler, D. | | Deposit date: | 2017-01-18 | | Release date: | 2017-10-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Chemically Induced Degradation of the Oncogenic Transcription Factor BCL6.
Cell Rep, 20, 2017
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6BAE
 | | Trastuzumab Fab v3 in complex with CQFDLSTRRLKC | | Descriptor: | Immunoglobulin G binding protein A, Protein L, Trastuzumab Fab heavy chain, ... | | Authors: | Bzymek, K.P, King, J.D, Williams, J.C. | | Deposit date: | 2017-10-12 | | Release date: | 2018-09-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Template-Catalyzed, Disulfide Conjugation of Monoclonal Antibodies Using a Natural Amino Acid Tag.
Bioconjug. Chem., 29, 2018
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6B9Y
 | | Trastuzumab Fab v3 in complex with 5-phenyl meditope variant | | Descriptor: | Immunoglobulin G binding protein A, Protein L, Trastuzumab Fab heavy chain, ... | | Authors: | Bzymek, K.P, King, J.D, Williams, J.C. | | Deposit date: | 2017-10-11 | | Release date: | 2018-09-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Template-Catalyzed, Disulfide Conjugation of Monoclonal Antibodies Using a Natural Amino Acid Tag.
Bioconjug. Chem., 29, 2018
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6B9Z
 | | Trastuzumab Fab v3 | | Descriptor: | Immunoglobulin G binding protein A, Protein L, Trastuzumab Fab heavy chain, ... | | Authors: | Bzymek, K.P, King, J.D, Williams, J.C. | | Deposit date: | 2017-10-11 | | Release date: | 2018-09-05 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Template-Catalyzed, Disulfide Conjugation of Monoclonal Antibodies Using a Natural Amino Acid Tag.
Bioconjug. Chem., 29, 2018
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6WUP
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6WI6
 | | Crystal structure of plantacyclin B21AG | | Descriptor: | MALONATE ION, Plantacyclin B21AG | | Authors: | Smith, A.T, Gor, M.C, Vezina, B, McMahon, R, King, G, Panjikar, S, Rehm, B, Martin, J. | | Deposit date: | 2020-04-08 | | Release date: | 2021-01-06 | | Last modified: | 2021-02-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure and site-directed mutagenesis of circular bacteriocin plantacyclin B21AG reveals cationic and aromatic residues important for antimicrobial activity.
Sci Rep, 10, 2020
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6Y3C
 | | Human COX-1 Crystal Structure | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CITRATE ANION, Prostaglandin G/H synthase 1, ... | | Authors: | Miciaccia, M, Belviso, B.D, Iaselli, M, Ferorelli, S, Perrone, M.G, Caliandro, R, Scilimati, A. | | Deposit date: | 2020-02-18 | | Release date: | 2020-02-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.361 Å) | | Cite: | Three-dimensional structure of human cyclooxygenase (hCOX)-1.
Sci Rep, 11, 2021
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7B3E
 | | Crystal structure of myricetin covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 | | Descriptor: | 1,2-ETHANEDIOL, 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, CHLORIDE ION, ... | | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | | Deposit date: | 2020-11-30 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen.
Acs Pharmacol Transl Sci, 4, 2021
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6YL4
 | | Soluble epoxide hydrolase in complex with 3-((R)-3-(1-hydroxyureido)but-1-yn-1-yl)-N-((S)-3-phenyl-3-(4-trifluoromethoxy)phenyl)propyl)benzamide | | Descriptor: | 3-[(3~{R})-3-[aminocarbonyl(oxidanyl)amino]but-1-ynyl]-~{N}-[(3~{S})-3-phenyl-3-[4-(trifluoromethyloxy)phenyl]propyl]benzamide, Bifunctional epoxide hydrolase 2 | | Authors: | Kramer, J.S, Pogoryelov, D, Hiesinger, K, Proschak, E. | | Deposit date: | 2020-04-06 | | Release date: | 2020-10-21 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.001 Å) | | Cite: | Design, Synthesis, and Structure-Activity Relationship Studies of Dual Inhibitors of Soluble Epoxide Hydrolase and 5-Lipoxygenase.
J.Med.Chem., 63, 2020
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8D0Z
 | | S728-1157 IgG in complex with SARS-CoV-2-6P-Mut7 Spike protein (focused refinement) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, S728-1157 Fab heavy chain variable region, S728-1157 Fab light chain variable region, ... | | Authors: | Ozorowski, G, Torres, J.L, Ward, A.B. | | Deposit date: | 2022-05-26 | | Release date: | 2023-03-22 | | Last modified: | 2023-05-03 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Site of vulnerability on SARS-CoV-2 spike induces broadly protective antibody against antigenically distinct Omicron subvariants.
J.Clin.Invest., 133, 2023
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5XEP
 | | Crystal structure of BRP39, a chitinase-like protein, at 2.6 Angstorm resolution | | Descriptor: | 1,2-ETHANEDIOL, Chitinase-3-like protein 1 | | Authors: | Mohanty, A.K, Fisher, A.J, Choudhary, S, Kaushik, J.K. | | Deposit date: | 2017-04-05 | | Release date: | 2018-04-11 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal Structure of BRP39, a signalling glycoprotein expressed during mammary gland apoptosis.
To be published
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6EHP
 | | The crystal structure of the human LAMTOR complex | | Descriptor: | CHLORIDE ION, Ragulator complex protein LAMTOR1, Ragulator complex protein LAMTOR2, ... | | Authors: | Scheffzek, K, Naschberger, A. | | Deposit date: | 2017-09-14 | | Release date: | 2017-10-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of the human lysosomal mTORC1 scaffold complex and its impact on signaling.
Science, 358, 2017
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