7NXJ
| Crystal structure of human Cdk13/Cyclin K in complex with the inhibitor THZ531 | Descriptor: | Cyclin-K, Cyclin-dependent kinase 13, N-[4-[(3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylamino)butanamide | Authors: | Anand, K, Greifenberg, A.K, Kaltheuner, I.H, Geyer, M. | Deposit date: | 2021-03-18 | Release date: | 2021-05-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Structure-activity relationship study of THZ531 derivatives enables the discovery of BSJ-01-175 as a dual CDK12/13 covalent inhibitor with efficacy in Ewing sarcoma. Eur.J.Med.Chem., 221, 2021
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7NUR
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7ASL
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7ASH
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7B0M
| Sugar transaminase from a metagenome collected from troll oil field production water | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Sugar aminotransferase, ... | Authors: | Littlechild, J.A, De Rose, S.A, Isupov, M.N, Sayer, C, Karki, S. | Deposit date: | 2020-11-20 | Release date: | 2021-12-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Sugar transaminases from hot environments To Be Published
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7B0D
| Sugar transaminase from Archaeoglobus veneficus | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, ... | Authors: | James, P, Littlechild, J.A, De Rose, S.A, Isupov, M.N. | Deposit date: | 2020-11-19 | Release date: | 2021-12-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Sugar transaminases from hot environments To Be Published
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7Z0Y
| THSC20.HVTR04 Fab bound to SARS-CoV-2 Receptor Binding Domain | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, SULFATE ION, Spike protein S1, ... | Authors: | Wibmer, C.K. | Deposit date: | 2022-02-23 | Release date: | 2022-04-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | A combination of potently neutralizing monoclonal antibodies isolated from an Indian convalescent donor protects against the SARS-CoV-2 Delta variant. Plos Pathog., 18, 2022
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7Z0X
| THSC20.HVTR26 Fab bound to SARS-CoV-2 Receptor Binding Domain | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Spike protein S1, ... | Authors: | Wibmer, C.K. | Deposit date: | 2022-02-23 | Release date: | 2022-04-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A combination of potently neutralizing monoclonal antibodies isolated from an Indian convalescent donor protects against the SARS-CoV-2 Delta variant. Plos Pathog., 18, 2022
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4KSD
| Structures of P-glycoprotein reveal its conformational flexibility and an epitope on the nucleotide-binding domain | Descriptor: | Multidrug resistance protein 1A, R2 protein | Authors: | Ward, A, Szewczyk, P, Grimard, V, Lee, C.-W, Martinez, L, Doshi, R, Caya, A, Villaluz, M, Pardon, E, Cregger, C, Swartz, D.J, Falson, P, Urbatsch, I, Govaerts, C, Steyaert, J, Chang, G. | Deposit date: | 2013-05-17 | Release date: | 2013-07-31 | Last modified: | 2019-07-17 | Method: | X-RAY DIFFRACTION (4.1001 Å) | Cite: | Structures of P-glycoprotein reveal its conformational flexibility and an epitope on the nucleotide-binding domain. Proc.Natl.Acad.Sci.USA, 110, 2013
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4KSC
| Structures of P-glycoprotein reveal its conformational flexibility and an epitope on the nucleotide-binding domain | Descriptor: | Multidrug resistance protein 1A | Authors: | Ward, A, Szewczyk, P, Grimard, V, Lee, C.-W, Martinez, L, Doshi, R, Caya, A, Villaluz, M, Pardon, E, Cregger, C, Swartz, D.J, Falson, P, Urbatsch, I, Govaerts, C, Steyaert, J, Chang, G. | Deposit date: | 2013-05-17 | Release date: | 2013-07-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (4 Å) | Cite: | Structures of P-glycoprotein reveal its conformational flexibility and an epitope on the nucleotide-binding domain. Proc.Natl.Acad.Sci.USA, 110, 2013
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4KSB
| Structures of P-glycoprotein reveal its conformational flexibility and an epitope on the nucleotide-binding domain | Descriptor: | Multidrug resistance protein 1A | Authors: | Ward, A, Szewczyk, P, Grimard, V, Lee, C.-W, Martinez, L, Doshi, R, Caya, A, Villaluz, M, Pardon, E, Cregger, C, Swartz, D.J, Falson, P, Urbatsch, I, Govaerts, C, Steyaert, J, Chang, G. | Deposit date: | 2013-05-17 | Release date: | 2013-07-31 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.8001 Å) | Cite: | Structures of P-glycoprotein reveal its conformational flexibility and an epitope on the nucleotide-binding domain. Proc.Natl.Acad.Sci.USA, 110, 2013
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4KT3
| Structure of a type VI secretion system effector-immunity complex from Pseudomonas protegens | Descriptor: | Putative lipoprotein, Uncharacterized protein | Authors: | Whitney, J.C, Chou, S, Gardiner, T.E, Mougous, J.D. | Deposit date: | 2013-05-19 | Release date: | 2013-07-31 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (1.4362 Å) | Cite: | Identification, Structure, and Function of a Novel Type VI Secretion Peptidoglycan Glycoside Hydrolase Effector-Immunity Pair. J.Biol.Chem., 288, 2013
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4KTE
| Fab fragment of HIV vaccine-elicited CD4bs-directed antibody, GE148, from non-human primate | Descriptor: | GE148 Heavy Chain Fab, GE148 Light Chain Fab, GLYCEROL, ... | Authors: | Poulsen, C, Tran, K, Stanfield, R, Wyatt, R.T. | Deposit date: | 2013-05-20 | Release date: | 2014-02-05 | Last modified: | 2019-12-25 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Vaccine-elicited primate antibodies use a distinct approach to the HIV-1 primary receptor binding site informing vaccine redesign. Proc.Natl.Acad.Sci.USA, 111, 2014
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1ZZN
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5NPT
| Structure of the N-terminal domain of the yeast telomerase reverse transcriptase | Descriptor: | Telomerase reverse transcriptase | Authors: | Rodina, E.V, Lebedev, A.A, Hakanpaa, J, Hackenberg, C, Petrova, O.A, Zvereva, M.I, Dontsova, O.A, Lamzin, V.S. | Deposit date: | 2017-04-18 | Release date: | 2017-12-20 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure and function of the N-terminal domain of the yeast telomerase reverse transcriptase. Nucleic Acids Res., 46, 2018
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5OEJ
| Structure of Tra1 subunit within the chromatin modifying complex SAGA | Descriptor: | Tra1 subunit within the chromatin modifying complex SAGA | Authors: | Sharov, G, Voltz, K, Durand, A, Kolesnikova, O, Papai, G, Myasnikov, A.G, Dejaegere, A, Ben-Shem, A, Schultz, P. | Deposit date: | 2017-07-07 | Release date: | 2017-08-02 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (5.7 Å) | Cite: | Structure of the transcription activator target Tra1 within the chromatin modifying complex SAGA. Nat Commun, 8, 2017
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5O83
| Discovery of CDZ173 (leniolisib), Representing a Structurally Novel Class of PI3K Delta-Selective Inhibitors | Descriptor: | Leniolisib, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Authors: | Gutmann, S, Rummel, G, Shrestha, B. | Deposit date: | 2017-06-12 | Release date: | 2017-09-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of CDZ173 (Leniolisib), Representing a Structurally Novel Class of PI3K Delta-Selective Inhibitors. ACS Med Chem Lett, 8, 2017
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5O0U
| Crystal structure of tarantula venom peptide Protoxin-II | Descriptor: | 1,2-ETHANEDIOL, Beta/omega-theraphotoxin-Tp2a, CHLORIDE ION | Authors: | Tabor, A, McCarthy, S, Reyes, F.E. | Deposit date: | 2017-05-17 | Release date: | 2017-09-13 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (0.99 Å) | Cite: | The Role of Disulfide Bond Replacements in Analogues of the Tarantula Toxin ProTx-II and Their Effects on Inhibition of the Voltage-Gated Sodium Ion Channel Nav1.7. J.Am.Chem.Soc., 139, 2017
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5O7I
| ERK5 in complex with a pyrrole inhibitor | Descriptor: | 4-(2-bromanyl-6-fluoranyl-phenyl)carbonyl-~{N}-pyridin-3-yl-1~{H}-pyrrole-2-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 7 | Authors: | Tucker, J.A, Heptinstall, A, Myers, S. | Deposit date: | 2017-06-08 | Release date: | 2018-06-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Identification of a novel orally bioavailable ERK5 inhibitor with selectivity over p38 alpha and BRD4. Eur.J.Med.Chem., 178, 2019
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8SDF
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8SDG
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4WMW
| The structure of MBP-MCL1 bound to ligand 5 at 1.9A | Descriptor: | 1,2-ETHANEDIOL, 2-hydroxy-5-(methylsulfanyl)benzoic acid, FORMIC ACID, ... | Authors: | Clifton, M.C, Dranow, D.M. | Deposit date: | 2014-10-09 | Release date: | 2015-05-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A Maltose-Binding Protein Fusion Construct Yields a Robust Crystallography Platform for MCL1. Plos One, 10, 2015
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2BS9
| Native crystal structure of a GH39 beta-xylosidase XynB1 from Geobacillus stearothermophilus | Descriptor: | BETA-XYLOSIDASE, CALCIUM ION | Authors: | Czjzek, M, Bravman, T, Henrissat, B, Shoham, Y. | Deposit date: | 2005-05-19 | Release date: | 2005-10-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Enzyme-Substrate Complex Structures of a Gh39 Beta-Xylosidase from Geobacillus Stearothermophilus. J.Mol.Biol., 353, 2005
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8RYK
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8RZB
| IL-1beta in complex with covalent DEL hit | Descriptor: | 8-[4-methyl-3-(trifluoromethyl)phenyl]-2-[[(7S)-7-(2-morpholin-4-ylethylcarbamoyl)-4-(phenylsulfonyl)-1,4-diazepan-1-yl]carbonyl]imidazo[1,2-a]pyridine-6-carboxylic acid, Interleukin-1 beta | Authors: | Rondeau, J.-M, Lehmann, S. | Deposit date: | 2024-02-12 | Release date: | 2024-05-22 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.836 Å) | Cite: | Ligandability Assessment of IL-1 beta by Integrated Hit Identification Approaches. J.Med.Chem., 67, 2024
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