7OC5
 
 | | Alpha-humulene synthase AsR6 from Sarocladium schorii | | Descriptor: | Alpha-humulene synthase AsR6, MAGNESIUM ION, ZINC ION | | Authors: | Schotte, C, Lukat, P, Deuschmann, A, Blankenfeldt, W, Cox, R.J. | | Deposit date: | 2021-04-26 | | Release date: | 2021-07-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Understanding and Engineering the Stereoselectivity of Humulene Synthase.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7OG7
 | | Crystal structure of the copper chaperone NosL from Shewanella denitrificans | | Descriptor: | ACETONITRILE, COPPER (I) ION, NosL, ... | | Authors: | Prasser, B, Schoener, L, Zhang, L, Einsle, O. | | Deposit date: | 2021-05-06 | | Release date: | 2021-07-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The Copper Chaperone NosL Forms a Heterometal Site for Cu Delivery to Nitrous Oxide Reductase.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7O2B
 | | X-RAY STRUCTURE OF SMYD3 in complex with benzodiazepine-type inhibitor 6 | | Descriptor: | (2S)-N-butyl-1-(2-fluorophenyl)carbonyl-2-methyl-4-oxidanylidene-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide, Histone-lysine N-methyltransferase SMYD3, S-ADENOSYLMETHIONINE, ... | | Authors: | Steuber, H. | | Deposit date: | 2021-03-30 | | Release date: | 2021-07-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Discovery of the SMYD3 Inhibitor BAY-6035 Using Thermal Shift Assay (TSA)-Based High-Throughput Screening.
Slas Discov, 26, 2021
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7OR4
 | | Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, B142 | | Descriptor: | Dipeptidyl peptidase 8, methyl 3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonyl-5-[(2-ethyl-2-methanoyl-butanoyl)amino]benzoate, trimethylamine oxide | | Authors: | Ross, B, Huber, R. | | Deposit date: | 2021-06-04 | | Release date: | 2021-07-07 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Chemoproteomics-Enabled Identification of 4-Oxo-beta-Lactams as Inhibitors of Dipeptidyl Peptidases 8 and 9.
Angew.Chem.Int.Ed.Engl., 61, 2022
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7ODG
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5M1Q
 | | Crystal structure of the large terminase nuclease from thermophilic phage G20c with bound Zinc | | Descriptor: | Phage terminase large subunit, ZINC ION | | Authors: | Xu, R.G, Jenkins, H.T, Chechik, M, Blagova, E.V, Greive, S.J, Antson, A.A. | | Deposit date: | 2016-10-09 | | Release date: | 2016-10-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Viral genome packaging terminase cleaves DNA using the canonical RuvC-like two-metal catalysis mechanism.
Nucleic Acids Res., 45, 2017
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7OC4
 | | Alpha-humulene synthase AsR6 from Sarocladium schorii in complex with thiolodiphosphate and a cyclized reaction product. | | Descriptor: | (1E,4E,8E)-2,6,6,9-Tetramethyl-1,4-8-cycloundecatriene, (R,R)-2,3-BUTANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Schotte, C, Lukat, P, Deuschmann, A, Blankenfeldt, W, Cox, R.J. | | Deposit date: | 2021-04-26 | | Release date: | 2021-07-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Understanding and Engineering the Stereoselectivity of Humulene Synthase.
Angew.Chem.Int.Ed.Engl., 60, 2021
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4UT5
 | | Crystal structure of the LecB lectin from Pseudomonas aeruginosa strain PA7 in complex with lewis a tetrasaccharide | | Descriptor: | CALCIUM ION, LECB LECTIN, beta-D-galactopyranose, ... | | Authors: | Boukerb, A.M, Decor, A, Tabaroni, R, Varrot, A, Debentzmann, S, Vidal, S, Imberty, A, Cournoyer, B. | | Deposit date: | 2014-07-18 | | Release date: | 2015-07-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Genomic Rearrangements and Functional Diversification of Leca and Lecb Lectin-Coding Regions Impacting the Efficacy of Glycomimetics Directed Against Pseudomonas Aeruginosa.
Front.Microbiol., 7, 2016
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6CRS
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4UWT
 | | Hypocrea jecorina Cel7A E212Q mutant in complex with p-nitrophenyl cellobioside | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CELLOBIOHYDROLASE CEL7A, COBALT (II) ION, ... | | Authors: | Nutt, A, Momeni, M.H, Johansson, G, Stahlberg, J. | | Deposit date: | 2014-08-14 | | Release date: | 2015-08-26 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Enzyme kinetics by GH7 cellobiohydrolases on chromogenic substrates is dictated by non-productive binding: insights from crystal structures and MD simulation.
Febs J., 2022
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7O30
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7OPJ
 | | Trypanosoma brucei PTR1 (TbPTR1) in complex with pyrimethamine | | Descriptor: | 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, ACETATE ION, GLYCEROL, ... | | Authors: | Tassone, G, Landi, G, Pozzi, C, Mangani, S. | | Deposit date: | 2021-05-31 | | Release date: | 2021-07-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Evidence of Pyrimethamine and Cycloguanil Analogues as Dual Inhibitors of Trypanosoma brucei Pteridine Reductase and Dihydrofolate Reductase.
Pharmaceuticals, 14, 2021
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6CUH
 | | Crystal structure of the unliganded BC8B TCR | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Shahine, A.E, Rossjohn, J. | | Deposit date: | 2018-03-26 | | Release date: | 2019-01-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | A T-cell receptor escape channel allows broad T-cell response to CD1b and membrane phospholipids.
Nat Commun, 10, 2019
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5LF3
 | | Human 20S proteasome complex with Bortezomib at 2.1 Angstrom | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE, ... | | Authors: | Schrader, J, Henneberg, F, Mata, R, Tittmann, K, Schneider, T.R, Stark, H, Bourenkov, G, Chari, A. | | Deposit date: | 2016-06-30 | | Release date: | 2016-08-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The inhibition mechanism of human 20S proteasomes enables next-generation inhibitor design.
Science, 353, 2016
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6CUT
 | | Engineered Holo TrpB from Pyrococcus furiosus, PfTrpB7E6 with (2S,3S)-isopropylserine bound as the external aldimine | | Descriptor: | (2S,3S)-3-hydroxy-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-methylpentanoic acid (non-preferred name), SODIUM ION, Tryptophan synthase beta chain 1 | | Authors: | Boville, C.E, Scheele, R.A, Buller, A.R, Arnold, F.H. | | Deposit date: | 2018-03-26 | | Release date: | 2018-09-26 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Engineered Biosynthesis of beta-Alkyl Tryptophan Analogues.
Angew. Chem. Int. Ed. Engl., 57, 2018
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5LDJ
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7OND
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7ORF
 | | Crystal structure of JNK3 in complex with FMU-001-367 (compound 1) | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mitogen-activated protein kinase 10, ... | | Authors: | Chaikuad, A, Koch, P, Laufer, S, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-06-05 | | Release date: | 2021-07-21 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Controlling the Covalent Reactivity of a Kinase Inhibitor with Light.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7O7T
 | | Structure of the PL6 family alginate lyase Patl3640 from Pseudoalteromonas atlantica T6c in complex with 4-deoxy-L-erythro-5-hexoseulose uronic acid | | Descriptor: | 1,2-ETHANEDIOL, 4-deoxy-L-erythro-hex-5-ulosuronic acid, GLYCEROL, ... | | Authors: | Ballut, L, Violot, S, Carrique, L, Aghajari, N. | | Deposit date: | 2021-04-13 | | Release date: | 2021-07-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Exploring molecular determinants of polysaccharide lyase family 6-1 enzyme activity.
Glycobiology, 31, 2021
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7OCV
 | | Human TNKS1 in complex with 3-[4-(1-Hydroxy-1-methyl-ethyl)-phenyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one | | Descriptor: | 6-methyl-3-[4-(2-oxidanylpropan-2-yl)phenyl]-4~{H}-pyrrolo[1,2-a]pyrazin-1-one, ACETATE ION, Poly [ADP-ribose] polymerase, ... | | Authors: | Musil, D, Lehmann, M, Buchstaller, H.-P. | | Deposit date: | 2021-04-28 | | Release date: | 2021-07-28 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.432 Å) | | Cite: | Optimization of a Screening Hit toward M2912, an Oral Tankyrase Inhibitor with Antitumor Activity in Colorectal Cancer Models.
J.Med.Chem., 64, 2021
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5LF1
 | | Human 20S proteasome complex with Dihydroeponemycin at 2.0 Angstrom | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, PENTAETHYLENE GLYCOL, ... | | Authors: | Schrader, J, Henneberg, F, Mata, R, Tittmann, K, Schneider, T.R, Stark, H, Bourenkov, G, Chari, A. | | Deposit date: | 2016-06-30 | | Release date: | 2016-08-17 | | Last modified: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The inhibition mechanism of human 20S proteasomes enables next-generation inhibitor design.
Science, 353, 2016
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5LJN
 | | Structure of the HOIP PUB domain bound to SPATA2 PIM peptide | | Descriptor: | E3 ubiquitin-protein ligase RNF31, GLYCEROL, SULFATE ION, ... | | Authors: | Elliott, P.R, Komander, D. | | Deposit date: | 2016-07-18 | | Release date: | 2016-08-24 | | Last modified: | 2025-10-01 | | Method: | X-RAY DIFFRACTION (2.701 Å) | | Cite: | SPATA2 Links CYLD to LUBAC, Activates CYLD, and Controls LUBAC Signaling.
Mol.Cell, 63, 2016
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7O77
 | | Structure of the PL6 family alginate lyase Patl3640 from Pseudoalteromonas atlantica T6c | | Descriptor: | GLYCEROL, Poly(Beta-D-mannuronate) lyase | | Authors: | Ballut, L, Violot, S, Carrique, L, Aghajari, N. | | Deposit date: | 2021-04-13 | | Release date: | 2021-07-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.321 Å) | | Cite: | Exploring molecular determinants of polysaccharide lyase family 6-1 enzyme activity.
Glycobiology, 31, 2021
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5LH5
 | | High dose Thaumatin - 40-80 ms. | | Descriptor: | L(+)-TARTARIC ACID, Thaumatin-1 | | Authors: | Schubert, R, Kapis, S, Heymann, M, Giquel, Y, Bourenkov, G, Schneider, T, Betzel, C, Perbandt, M. | | Deposit date: | 2016-07-08 | | Release date: | 2016-11-09 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | A multicrystal diffraction data-collection approach for studying structural dynamics with millisecond temporal resolution.
IUCrJ, 3, 2016
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6CXB
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