6BLX
| Crystal structure of IAg7 in complex with insulin mimotope p8G9E | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Wang, Y, Dai, S. | Deposit date: | 2017-11-11 | Release date: | 2017-12-20 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.323 Å) | Cite: | C-terminal modification of the insulin B:11-23 peptide creates superagonists in mouse and human type 1 diabetes. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5H07
| TNIP2-Ub complex, C2 form | Descriptor: | Polyubiquitin-C, TNFAIP3-interacting protein 2 | Authors: | Lo, Y.C, Lin, S.C. | Deposit date: | 2016-10-04 | Release date: | 2017-03-08 | Method: | X-RAY DIFFRACTION (2.586 Å) | Cite: | Structural Insights into Linear Tri-ubiquitin Recognition by A20-Binding Inhibitor of NF-kappa B, ABIN-2 Structure, 25, 2017
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7LOV
| Crystal structure of Clostridium difficile Toxin B (TcdB) glucosyltransferase in complex with UDP and noeuromycin | Descriptor: | (2R,3S,4R,5R)-5-(HYDROXYMETHYL)PIPERIDINE-2,3,4-TRIOL, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Harijan, R.K, Paparella, A.S, Aboulache, B.L, Bonanno, J.B, Almo, S.C, Schramm, V.L. | Deposit date: | 2021-02-10 | Release date: | 2021-11-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Inhibition of Clostridium difficile TcdA and TcdB toxins with transition state analogues. Nat Commun, 12, 2021
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3K14
| Co-crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase from Burkholderia pseudomallei with FOL fragment 535, ethyl 3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxylate | Descriptor: | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase, ACETATE ION, CHLORIDE ION, ... | Authors: | Seattle Structural Genomics Center for Infectious Disease (SSGCID) | Deposit date: | 2009-09-25 | Release date: | 2009-10-06 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Leveraging structure determination with fragment screening for infectious disease drug targets: MECP synthase from Burkholderia pseudomallei. J Struct Funct Genomics, 12, 2011
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5UJT
| Crystal structure of human HLA-DQ8 in complex with insulin mimotope binding in register 3 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose, MHC class II HLA-DQ-beta-1, ... | Authors: | Wang, Y, Dai, S. | Deposit date: | 2017-01-18 | Release date: | 2017-12-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | C-terminal modification of the insulin B:11-23 peptide creates superagonists in mouse and human type 1 diabetes. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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8CSL
| Sub-tomogram averaging of erythrocyte ankyrin-1 complex | Descriptor: | Ammonium transporter Rh type A, Ankyrin-1, Band 3 anion transport protein, ... | Authors: | Vallese, F, Kim, K, Yen, L.Y, Johnston, J.D, Noble, A.J, Cali, T, Clarke, O.B. | Deposit date: | 2022-05-12 | Release date: | 2022-07-20 | Last modified: | 2024-02-14 | Method: | ELECTRON MICROSCOPY (25 Å) | Cite: | Architecture of the human erythrocyte ankyrin-1 complex. Nat.Struct.Mol.Biol., 29, 2022
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6BJI
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5CQM
| GTB mutant with mercury - E303C | Descriptor: | Histo-blood group ABO system transferase, MERCURY (II) ION | Authors: | Gagnon, S.M.L, Blackler, R.J. | Deposit date: | 2015-07-22 | Release date: | 2016-10-26 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Glycosyltransfer in mutants of putative catalytic residue Glu303 of the human ABO(H) A and B blood group glycosyltransferases GTA and GTB proceeds through a labile active site. Glycobiology, 27, 2017
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5T31
| Exploiting an Asp-Glu switch in Glycogen Synthase Kinase 3 to design paralog selective inhibitors for use in acute myeloid leukemia | Descriptor: | (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta | Authors: | Stein, A.J, Holson, E.B, Wagner, F.F, Cambell, A.J. | Deposit date: | 2016-08-24 | Release date: | 2018-02-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Exploiting an Asp-Glu "switch" in glycogen synthase kinase 3 to design paralog-selective inhibitors for use in acute myeloid leukemia. Sci Transl Med, 10, 2018
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1FQ3
| CRYSTAL STRUCTURE OF HUMAN GRANZYME B | Descriptor: | GRANZYME B, SULFATE ION, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Estebanez-Perpina, E, Fuentes-Prior, P, Belorgey, D, Rubin, H, Bode, W. | Deposit date: | 2000-09-03 | Release date: | 2001-01-31 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Crystal structure of the caspase activator human granzyme B, a proteinase highly specific for an Asp-P1 residue. Biol.Chem., 381, 2000
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1OFM
| CRYSTAL STRUCTURE OF CHONDROITINASE B COMPLEXED TO CHONDROITIN 4-SULFATE TETRASACCHARIDE | Descriptor: | 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid-(1-3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose-(1-4)-beta-D-glucopyranuronic acid-(1-3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose, CHONDROITINASE B, alpha-D-galactopyranose-(1-3)-[beta-D-glucopyranose-(1-4)]2-O-methyl-alpha-L-fucopyranose-(1-4)-beta-D-xylopyranose-(1-4)-alpha-D-glucopyranuronic acid-(1-2)-[alpha-L-rhamnopyranose-(1-4)]alpha-D-mannopyranose | Authors: | Michel, G, Cygler, M. | Deposit date: | 2003-04-15 | Release date: | 2004-04-19 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The Structure of Chondroitin B Lyase Complexed with Glycosaminoglycan Oligosaccharides Unravels a Calcium-Dependent Catalytic Machinery J.Biol.Chem., 279, 2004
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1OFL
| CRYSTAL STRUCTURE OF CHONDROITINASE B COMPLEXED TO DERMATAN SULFATE HEXASACCHARIDE | Descriptor: | 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid-(1-3)-2-acetamido-2-deoxy-4-O-sulfo-alpha-D-galactopyranose, 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid-(1-3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose, CALCIUM ION, ... | Authors: | Michel, G, Cygler, M. | Deposit date: | 2003-04-15 | Release date: | 2004-06-10 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Structure of Chondroitin B Lyase Complexed with Glycosaminoglycan Oligosaccharides Unravels a Calcium-Dependent Catalytic Machinery J.Biol.Chem., 279, 2004
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8OWL
| SR Ca(2+)-ATPase in the E2 state complexed with the photoswitch-thapsigargin derivative AzTG-6 | Descriptor: | ACETYL GROUP, SODIUM ION, Sarcoplasmic/endoplasmic reticulum calcium ATPase 1, ... | Authors: | Hjorth-Jensen, S.J, Konrad, D.B, Quistgaard, E.M.H, Hansen, L.C, Novak, A, Chu, H, Jurasek, M, Zimmermann, T, Andersen, J.L, Baran, P.S, Nissen, P, Trauner, D. | Deposit date: | 2023-04-28 | Release date: | 2023-06-21 | Method: | X-RAY DIFFRACTION (3.02 Å) | Cite: | Photoswitchable inhibitors of the sarco(endo)plasmic calcium pump To Be Published
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3K37
| Crystal Structure of B/Perth Neuraminidase in complex with Peramivir | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(1-ACETYLAMINO-2-ETHYL-BUTYL)-4-GUANIDINO-2-HYDROXY-CYCLOPENTANECARBOXYLIC ACID, CALCIUM ION, ... | Authors: | Oakley, A.J, McKimm-Breschkin, J.L. | Deposit date: | 2009-10-02 | Release date: | 2010-09-01 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural and Functional Basis of Resistance to Neuraminidase Inhibitors of Influenza B Viruses. J.Med.Chem., 2010
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2XAC
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2VGP
| Crystal structure of Aurora B kinase in complex with a aminothiazole inhibitor | Descriptor: | 4-[(5-bromo-1,3-thiazol-2-yl)amino]-N-methylbenzamide, INNER CENTROMERE PROTEIN A, SERINE/THREONINE-PROTEIN KINASE 12-A | Authors: | Andersen, C.B, Wan, Y, Chang, J.W, Lee, C, Liu, Y, Sessa, F, Villa, F, Nallan, L, Musacchio, A, Gray, N.S. | Deposit date: | 2007-11-15 | Release date: | 2008-02-26 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of Selective Aminothiazole Aurora Kinase Inhibitors Acs Chem.Biol., 3, 2008
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7YMK
| Estrogen Receptor Alpha Ligand Binding Domain C381S C417S Y537S Mutant in Complex with an Covalent Selective Estrogen Receptor Degrader 29c and GRIP Peptide | Descriptor: | DI(HYDROXYETHYL)ETHER, Estrogen receptor, Grip peptide, ... | Authors: | Min, J, Hu, H.B, Yang, Y, Dong, C.E, Zhou, H.B, Chen, C.-C, Guo, R.-T. | Deposit date: | 2022-07-28 | Release date: | 2023-05-31 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Discovery of novel covalent selective estrogen receptor degraders against endocrine-resistant breast cancer. Acta Pharm Sin B, 13, 2023
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6HM1
| Structural and thermodynamic signatures of ligand binding to an enigmatic chitinase-D from Serratia proteamaculans | Descriptor: | 1,2-ETHANEDIOL, ALLOSAMIDIN, Glycoside hydrolase family 18 | Authors: | Madhuprakash, J, Dalhus, B, Vaaje-Kolstad, G, Eijsink, V.G.H, Sorlie, M. | Deposit date: | 2018-09-11 | Release date: | 2019-03-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Structural and Thermodynamic Signatures of Ligand Binding to the Enigmatic Chitinase D of Serratia proteamaculans. J.Phys.Chem.B, 123, 2019
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3KPN
| Crystal Structure of HLA B*4403 in complex with EEYLQAFTY a self peptide from the ABCD3 protein | Descriptor: | Beta-2-microglobulin, EEYLQAFTY, self peptide from the ATP binding cassette protein ABCD3, ... | Authors: | Macdonald, W.A, Chen, Z, Gras, S, Archbold, J.K, Tynan, F.E, Clements, C.S, Bharadwaj, M, Kjer-Nielsen, L, Saunders, P.M, Wilce, M.C, Crawford, F, Stadinsky, B, Jackson, D, Brooks, A.G, Purcell, A.W, Kappler, J.W, Burrows, S.R, Rossjohn, J, McCluskey, J. | Deposit date: | 2009-11-16 | Release date: | 2009-12-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | T cell allorecognition via molecular mimicry. Immunity, 31, 2009
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5BQ6
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5T8P
| Crystal structure of murine NF-kappaB inducing kinase (NIK) bound to benzoxepin compound 2 | Descriptor: | 6,7-dihydrothieno[4,5]oxepino[1,2-~{c}]pyridine-2-carboxamide, Mitogen-activated protein kinase kinase kinase 14, SULFATE ION | Authors: | Smith, M.A, McEwan, P.A. | Deposit date: | 2016-09-08 | Release date: | 2017-01-11 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Structure-Based Design of Tricyclic NF-kappa B Inducing Kinase (NIK) Inhibitors That Have High Selectivity over Phosphoinositide-3-kinase (PI3K). J. Med. Chem., 60, 2017
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5TLP
| Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the OBHS-BSC Analog, 3-fluorophenyl (1R,2R,4S)-5-(4-hydroxyphenyl)-6-(4-(2-(piperidin-1-yl)ethoxy)phenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate and 3-methyl-6-phenyl-3H-imidazo[4,5-b]pyridin-2-amine | Descriptor: | 3-fluorophenyl (1S,2R,4S)-5-(4-hydroxyphenyl)-6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate, 3-methyl-6-phenyl-3H-imidazo[4,5-b]pyridin-2-amine, Estrogen receptor, ... | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-10-11 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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8EE0
| KS-AT didomain from module 2 of the 6-deoxyerythronolide B synthase in complex with antibody fragment 1B2 | Descriptor: | 1B2 antibody heavy chain, 1B2 antibody light chain, 6-deoxyerythronolide B synthase | Authors: | Cogan, D.P, Brodsky, K.L, Guzman, K.M, Mathews, I.I, Khosla, C. | Deposit date: | 2022-09-06 | Release date: | 2023-05-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Discovery and Characterization of Antibody Probes of Module 2 of the 6-Deoxyerythronolide B Synthase. Biochemistry, 62, 2023
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7KXL
| BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED | Descriptor: | 3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, 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 (1.84 Å) | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021
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7KXP
| BTK1 SOAKED WITH COMPOUND 25 | Descriptor: | 3-tert-butyl-N-[(1S)-6-{2-[3-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl}-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | Authors: | Viacava Follis, A. | Deposit date: | 2020-12-04 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors. Bioorg.Med.Chem., 40, 2021
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