3DFG
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2FUK
| Crystal structure of XC6422 from Xanthomonas campestris: a member of a/b serine hydrolase without lid at 1.6 resolution | Descriptor: | XC6422 protein | Authors: | Yang, C.Y, Chin, K.H, Chou, C.C, Wang, A.H.J, Chou, S.H. | Deposit date: | 2006-01-27 | Release date: | 2006-07-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure of XC6422 from Xanthomonas campestris at 1.6 A resolution: a small serine alpha/beta-hydrolase Acta Crystallogr.,Sect.F, 62, 2006
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2GBZ
| The Crystal Structure of XC847 from Xanthomonas campestris: a 3-5 Oligoribonuclease of DnaQ fold family with a Novel Opposingly-Shifted Helix | Descriptor: | MAGNESIUM ION, Oligoribonuclease | Authors: | Chin, K.H, Yang, C.Y, Chou, C.C, Wang, A.H.J, Chou, S.H. | Deposit date: | 2006-03-12 | Release date: | 2007-01-16 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The crystal structure of XC847 from Xanthomonas campestris: a 3'-5' oligoribonuclease of DnaQ fold family with a novel opposingly shifted helix Proteins, 65, 2006
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5TCC
| Complement Factor D inhibited with JH4 | Descriptor: | (2S)-N-(6-bromopyridin-2-yl)-3-[(1H-indazol-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide, Complement factor D | Authors: | Stuckey, J.A. | Deposit date: | 2016-09-14 | Release date: | 2016-10-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.37 Å) | Cite: | Buried Hydrogen Bond Interactions Contribute to the High Potency of Complement Factor D Inhibitors. ACS Med Chem Lett, 7, 2016
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5TCA
| Complement Factor D inhibited with JH3 | Descriptor: | 1-(2-{(2S)-2-[(6-bromopyridin-2-yl)carbamoyl]-1,3-thiazolidin-3-yl}-2-oxoethyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide, Complement factor D | Authors: | Stuckey, J.A. | Deposit date: | 2016-09-14 | Release date: | 2016-10-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Buried Hydrogen Bond Interactions Contribute to the High Potency of Complement Factor D Inhibitors. ACS Med Chem Lett, 7, 2016
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2VSL
| Crystal Structure of XIAP BIR3 with a Bivalent Smac Mimetic | Descriptor: | BACULOVIRAL IAP REPEAT-CONTAINING PROTEIN 4, PEPTIDE (MAA-LYS-PRO-PHE), POLYETHYLENE GLYCOL (N=34), ... | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2008-04-24 | Release date: | 2008-09-02 | Last modified: | 2016-12-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Interaction of a Cyclic, Bivalent Smac Mimetic with the X-Linked Inhibitor of Apoptosis Protein. Biochemistry, 47, 2008
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6DL2
| BRD4 bromodomain 1 in complex with HYB157 | Descriptor: | 1,2-ETHANEDIOL, 3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine, Bromodomain-containing protein 4 | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2018-05-31 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Discovery of QCA570 as an Exceptionally Potent and Efficacious Proteolysis Targeting Chimera (PROTAC) Degrader of the Bromodomain and Extra-Terminal (BET) Proteins Capable of Inducing Complete and Durable Tumor Regression. J. Med. Chem., 61, 2018
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6W7F
| Structure of EED bound to inhibitor 5285 | Descriptor: | 8-(6-cyclopropylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine, GLYCEROL, Polycomb protein EED | Authors: | Petrunak, E.M, Stuckey, J.A. | Deposit date: | 2020-03-19 | Release date: | 2020-07-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | EEDi-5285: An Exceptionally Potent, Efficacious, and Orally Active Small-Molecule Inhibitor of Embryonic Ectoderm Development. J.Med.Chem., 63, 2020
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6W7G
| Structure of EED bound to inhibitor 1056 | Descriptor: | 8-(2,6-dimethylpyridin-3-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-(methylsulfonyl)imidazo[1,5-c]pyrimidin-5-amine, FORMIC ACID, Polycomb protein EED, ... | Authors: | Petrunak, E.M, Stuckey, J.A. | Deposit date: | 2020-03-19 | Release date: | 2020-07-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | EEDi-5285: An Exceptionally Potent, Efficacious, and Orally Active Small-Molecule Inhibitor of Embryonic Ectoderm Development. J.Med.Chem., 63, 2020
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6XOM
| DCN1 bound to 8 | Descriptor: | (2R)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-2-methyl-4-(morpholin-4-yl)butanamide, 1,2-ETHANEDIOL, Lysozyme, ... | Authors: | Stuckey, J.A. | Deposit date: | 2020-07-07 | Release date: | 2021-06-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity. Nat Commun, 12, 2021
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6XOL
| DCN1 bound to DI-1548 | Descriptor: | Lysozyme, DCN1-like protein 1 chimera, N-{(1S)-1-cyclohexyl-2-[(2-methylpropanoyl)amino]ethyl}-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide | Authors: | Stuckey, J.A. | Deposit date: | 2020-07-07 | Release date: | 2021-06-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity. Nat Commun, 12, 2021
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6XOP
| DCN1 bound to inhibitor 10 | Descriptor: | Lysozyme, DCN1-like protein 1 chimera, N-[(1S)-1-cyclohexyl-2-{[(2S)-3-(1H-imidazol-1-yl)-2-methylpropanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide | Authors: | Stuckey, J.A. | Deposit date: | 2020-07-07 | Release date: | 2021-06-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity. Nat Commun, 12, 2021
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6XON
| DCN1 bound to inhibitor 9 | Descriptor: | (2S)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(dimethylamino)-2-methylbutanamide, Lysozyme DCN1-like protein 1 chimera | Authors: | Stuckey, J.A. | Deposit date: | 2020-07-07 | Release date: | 2021-06-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity. Nat Commun, 12, 2021
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6XOO
| DCN1 bound to DI-1859 | Descriptor: | Lysozyme, DCN1-like protein 1 chimera, N-{(1S)-1-cyclohexyl-2-[(2-methylpropanoyl)amino]ethyl}-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide | Authors: | Stuckey, J.A. | Deposit date: | 2020-07-07 | Release date: | 2021-06-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity. Nat Commun, 12, 2021
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6XOQ
| DCN1 covalently bound to inhibitor 4 | Descriptor: | (2E)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(morpholin-4-yl)but-2-enamide, Lysozyme, DCN1-like protein 1 chimera | Authors: | Stuckey, J.A. | Deposit date: | 2020-07-07 | Release date: | 2021-06-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity. Nat Commun, 12, 2021
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6J67
| Crystal structure of the compound 34 in a complex with TRF2 | Descriptor: | 3FB-PHE-B8R-LEU-5XU-PRO, Telomeric repeat-binding factor 2 | Authors: | Chen, Y, Yang, Y, Lei, M. | Deposit date: | 2019-01-14 | Release date: | 2019-02-13 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Cyclic Peptidic Mimetics of Apollo Peptides Targeting Telomeric Repeat Binding Factor 2 (TRF2) and Apollo Interaction. ACS Med Chem Lett, 9, 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: | 2018-08-08 | 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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6C7R
| BRD4 BD1 in complex with compound CF53 | Descriptor: | Bromodomain-containing protein 4, N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2018-01-23 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.5 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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3GGQ
| Dimerization of Hepatitis E Virus Capsid Protein E2s Domain is Essential for Virus-Host Interaction | Descriptor: | BROMIDE ION, Capsid protein | Authors: | Li, S.W, Tang, X.H, Seetharaman, J, Yang, C.Y, Gu, Y, Zhang, J, Du, H.L, Shih, J.W.K, Hew, C.L, Sivaraman, J, Xia, N.S. | Deposit date: | 2009-03-02 | Release date: | 2009-08-25 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Dimerization of hepatitis E virus capsid protein E2s domain is essential for virus-host interaction Plos Pathog., 5, 2009
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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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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: | 2024-03-06 | 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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3RKD
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3RKC
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3SP7
| Crystal Structure of Bcl-xL bound to BM903 | Descriptor: | 5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimethyl-1H-pyrrole-3-carboxylic acid, ACETATE ION, Bcl-2-like protein 1, ... | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2011-07-01 | Release date: | 2012-07-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structure-based design of a new class of potent Bcl-2/Bcl-xL inhibitors To be Published
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