7MSB
 
 | | Structure of EED bound to EEDi-4259 | | Descriptor: | (9aM,12aS)-12-{[(5-fluoro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,11,12a-tetraazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one, Polycomb protein EED | | Authors: | Petrunak, E, Stuckey, J. | | Deposit date: | 2021-05-11 | | Release date: | 2021-10-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of EEDi-5273 as an Exceptionally Potent and Orally Efficacious EED Inhibitor Capable of Achieving Complete and Persistent Tumor Regression.
J.Med.Chem., 64, 2021
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7MSD
 | | Structure of EED bound to EEDi-6068 | | Descriptor: | (9aP,12aR)-4-(2,2-difluoropropyl)-12-{[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,8,11,12a-pentaazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one, FORMIC ACID, Polycomb protein EED | | Authors: | Petrunak, E, Stuckey, J. | | Deposit date: | 2021-05-11 | | Release date: | 2021-10-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of EEDi-5273 as an Exceptionally Potent and Orally Efficacious EED Inhibitor Capable of Achieving Complete and Persistent Tumor Regression.
J.Med.Chem., 64, 2021
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6NZV
 | | Crystal structure of HCV NS3/4A protease in complex with compound 12 | | Descriptor: | (1aR,5S,8S,9S,10R,22aR)-5-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-9-ethyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxamide, HCV NS3/4A protease, SULFATE ION, ... | | Authors: | Appleby, T.C, Taylor, J.G. | | Deposit date: | 2019-02-14 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Discovery of the pan-genotypic hepatitis C virus NS3/4A protease inhibitor voxilaprevir (GS-9857): A component of Vosevi®.
Bioorg.Med.Chem.Lett., 29, 2019
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4OTX
 | | Structure of the anti-Francisella tularensis O-antigen antibody N203 Fab fragment | | Descriptor: | AZIDE ION, CHLORIDE ION, N203 heavy chain, ... | | Authors: | Lu, Z, Rynkiewicz, M.J, Yang, C.-Y, Madico, G, Perkins, H.M, Roche, M.I, Seaton, B.A, Sharon, J. | | Deposit date: | 2014-02-14 | | Release date: | 2014-09-10 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Functional and Structural Characterization of Francisella tularensis O-Antigen Antibodies at the Low End of Antigen Reactivity.
Monoclon Antib Immunodiagn Immunother, 33, 2014
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5UFI
 | | DCN1 bound to DI-591 | | Descriptor: | DCN1-like protein 1, N-[(1S)-1-cyclohexyl-2-{[3-(morpholin-4-yl)propanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide | | Authors: | Stuckey, J. | | Deposit date: | 2017-01-04 | | Release date: | 2017-11-01 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.58 Å) | | Cite: | A potent small-molecule inhibitor of the DCN1-UBC12 interaction that selectively blocks cullin 3 neddylation.
Nat Commun, 8, 2017
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5UOO
 | | BRD4 bromodomain 2 in complex with CD161 | | Descriptor: | 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indole, Bromodomain-containing protein 4 | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2017-02-01 | | Release date: | 2017-05-17 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Structure-Based Discovery of 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (CD161) as a Potent and Orally Bioavailable BET Bromodomain Inhibitor.
J. Med. Chem., 60, 2017
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4KPH
 | | Structure of the Fab fragment of N62, a protective monoclonal antibody to the nonreducing end of Francisella tularensis O-antigen | | Descriptor: | ACETATE ION, N62 heavy chain, N62 light chain | | Authors: | Lu, Z, Rynkiewicz, M.J, Yang, C.-Y, Madico, G, Perkins, H.M, Wang, Q, Costello, C.E, Zaia, J, Seaton, B.A, Sharon, J. | | Deposit date: | 2013-05-13 | | Release date: | 2013-07-24 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | The binding sites of monoclonal antibodies to the non-reducing end of Francisella tularensis O-antigen accommodate mainly the terminal saccharide.
Immunology, 140, 2013
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4Z93
 | | BRD4 bromodomain 2 in complex with gamma-carboline-containing compound, number 18. | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole, Bromodomain-containing protein 4 | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2015-04-09 | | Release date: | 2015-07-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Structure-Based Design of gamma-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors.
J.Med.Chem., 58, 2015
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6NZT
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4PB9
 | | Structure of the Fab fragment of the anti-Francisella tularensis GroEL antibody Ab64 | | Descriptor: | Ab64 heavy chain, Ab64 light chain, SULFATE ION | | Authors: | Lu, Z, Rynkiewicz, M.J, Seaton, B.A, Sharon, J. | | Deposit date: | 2014-04-11 | | Release date: | 2014-07-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | B-Cell Epitopes in GroEL of Francisella tularensis.
Plos One, 9, 2014
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4PB0
 | | Structure of the Fab fragment of the anti-Francisella tularensis GroEL antibody Ab53 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Ab53 heavy chain, Ab53 light chain, ... | | Authors: | Lu, Z, Rynkiewicz, M.J, Seaton, B.A, Sharon, J. | | Deposit date: | 2014-04-10 | | Release date: | 2014-07-16 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | B-Cell Epitopes in GroEL of Francisella tularensis.
Plos One, 9, 2014
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6JP7
 | | Human antibody 32D6 Fab in complex with PEG | | Descriptor: | (2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid, HEXAETHYLENE GLYCOL, immunoglobulin Fab heavy chain, ... | | Authors: | Lee, C.C, Ko, T.P, Lin, L.L, Wang, A.H.J. | | Deposit date: | 2019-03-26 | | Release date: | 2020-02-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.909 Å) | | Cite: | Structural basis of polyethylene glycol recognition by antibody.
J.Biomed.Sci., 27, 2020
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6JU0
 | | Mouse antibody 3.3 Fab in complex with PEG | | Descriptor: | 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, 3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL, Fab heavy chain, ... | | Authors: | Lee, C.C, Ko, T.P, Lin, L.L, Wang, A.H.J. | | Deposit date: | 2019-04-12 | | Release date: | 2020-02-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.601 Å) | | Cite: | Structural basis of polyethylene glycol recognition by antibody.
J.Biomed.Sci., 27, 2020
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6JWC
 | | Mouse antibody 2B5 Fab in complex with PEG | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, DI(HYDROXYETHYL)ETHER, DODECAETHYLENE GLYCOL, ... | | Authors: | Lee, C.C, Ko, T.P, Su, Y.C, Lin, L.L, Roffler, S.R, Wang, A.H.J. | | Deposit date: | 2019-04-19 | | Release date: | 2020-02-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.297 Å) | | Cite: | Structural basis of polyethylene glycol recognition by antibody.
J.Biomed.Sci., 27, 2020
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6NJS
 | | Stat3 Core in complex with compound SD36 | | Descriptor: | Signal transducer and activator of transcription 3, [(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name) | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2019-01-04 | | Release date: | 2019-12-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | A Potent and Selective Small-Molecule Degrader of STAT3 Achieves Complete Tumor Regression In Vivo.
Cancer Cell, 36, 2019
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6NUQ
 | | Stat3 Core in complex with compound SI109 | | Descriptor: | Signal transducer and activator of transcription 3, [(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name) | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2019-02-01 | | Release date: | 2019-12-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | A Potent and Selective Small-Molecule Degrader of STAT3 Achieves Complete Tumor Regression In Vivo.
Cancer Cell, 36, 2019
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5WVC
 | | Structure of the CARD-CARD disk | | Descriptor: | Apoptotic protease-activating factor 1, Caspase, IODIDE ION | | Authors: | Lin, S.C, Lo, Y.C, Su, T.W. | | Deposit date: | 2016-12-24 | | Release date: | 2017-04-19 | | Method: | X-RAY DIFFRACTION (2.993 Å) | | Cite: | Structural Insights into DD-Fold Assembly and Caspase-9 Activation by the Apaf-1 Apoptosome.
Structure, 25, 2017
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6A4K
 | | Human antibody 32D6 Fab in complex with H1N1 influenza A virus HA1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, CALCIUM ION, ... | | Authors: | Lee, C.C, Ko, T.P, Lin, L.L, Wang, A.H.J. | | Deposit date: | 2018-06-20 | | Release date: | 2019-03-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | An Effective Neutralizing Antibody Against Influenza Virus H1N1 from Human B Cells.
Sci Rep, 9, 2019
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6B5Q
 | | DCN1 bound to 38 | | Descriptor: | DCN1-like protein 1, Peptidomimetic Inhibitors DI-591, TRIETHYLENE GLYCOL | | Authors: | Stuckey, J. | | Deposit date: | 2017-09-29 | | Release date: | 2018-02-28 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | High-Affinity Peptidomimetic Inhibitors of the DCN1-UBC12 Protein-Protein Interaction.
J. Med. Chem., 61, 2018
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6C7Q
 | | BRD4 BD2 in complex with compound CE277 | | Descriptor: | 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine, Bromodomain-containing protein 4 | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2018-01-23 | | Release date: | 2018-08-01 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor.
J. Med. Chem., 61, 2018
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