8BIB
 
 | | O-Methyltransferase Plu4890 in complex with SAH and AQ-256 | | Descriptor: | 1,3,8-tris(oxidanyl)anthracene-9,10-dione, CARBONATE ION, CHLORIDE ION, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2022-11-02 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A set of closely related methyltransferases for site-specific tailoring of anthraquinone pigments.
Structure, 31, 2023
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8BID
 | | O-Methyltransferase Plu4890 (mutant H229N) in complex with SAH and AQ-270a | | Descriptor: | 1-methoxy-3,8-bis(oxidanyl)anthracene-9,10-dione, CHLORIDE ION, GLYCEROL, ... | | Authors: | Huber, E.M, Groll, M. | | Deposit date: | 2022-11-02 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | A set of closely related methyltransferases for site-specific tailoring of anthraquinone pigments.
Structure, 31, 2023
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4TQT
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6QSW
 | | Complement factor B protease domain in complex with the reversible inhibitor N-(2-bromo-4-methylnaphthalen-1-yl)-4,5-dihydro-1H-imidazol-2-amine. | | Descriptor: | Complement factor B, SULFATE ION, ~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine | | Authors: | Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J. | | Deposit date: | 2019-02-22 | | Release date: | 2019-03-27 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6C94
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8C70
 | | Pyrrolidine fragment 1 bound to endothiapepsin | | Descriptor: | (3~{R},4~{R})-4-[4-[(5-bromanylpyridin-3-yl)oxymethyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol, Endothiapepsin | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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5FOQ
 | | Acetylcholinesterase in complex with C7653 | | Descriptor: | 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-(2,4-dichlorophenoxy)-N-[4-(1-piperidinylmethyl)phenyl]acetamide, 2-(2-METHOXYETHOXY)ETHANOL, ... | | Authors: | Berg, L, Mishra, B.K, Andersson, D.C, Ekstrom, F, Linusson, A. | | Deposit date: | 2015-11-25 | | Release date: | 2016-03-02 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Nature of Activated Non-Classical Hydrogen Bonds: A Case Study on Acetylcholinesterase-Ligand Complexes.
Chemistry, 22, 2016
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8C6T
 | | Fragment screening hit IV bound to endothiapepsin | | Descriptor: | 1-[3,5-bis(chloranyl)phenoxy]propan-2-amine, Endothiapepsin, GLYCEROL | | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | Deposit date: | 2023-01-12 | | Release date: | 2023-05-24 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
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6UM3
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7VYJ
 | | The structure of GdmN in complex with carbamoyl adenylate intermediate | | Descriptor: | 1,2-ETHANEDIOL, 5'-O-[(S)-(carbamoyloxy)(hydroxy)phosphoryl]adenosine, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Wei, J, Zheng, J, Zhou, J, Kang, Q, Bai, L. | | Deposit date: | 2021-11-14 | | Release date: | 2022-11-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Endowing homodimeric carbamoyltransferase GdmN with iterative functions through structural characterization and mechanistic studies.
Nat Commun, 13, 2022
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5M1M
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8ENJ
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6HHG
 | | Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 27 | | Descriptor: | RAC-alpha serine/threonine-protein kinase, ~{N}-[2-chloranyl-5-[[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]carbamoylamino]phenyl]propanamide | | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | | Deposit date: | 2018-08-28 | | Release date: | 2019-02-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt.
Chem Sci, 10, 2019
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8XWZ
 | | Non-crystalline proximal tubulopathy and crystalline cast nephropathy-causing Bence-Jones protein PT-CN: An entire immunoglobulin kappa light chain dimer | | Descriptor: | 1,2-ETHANEDIOL, 2-ETHOXYETHANOL, Bence-Jones protein kappa light chain PT-CN, ... | | Authors: | Ezawa, T, Otomo, R, Nozawa, K, Kyoya, S, Noguchi, K, Yohda, M, Odaka, M, Matsumura, H. | | Deposit date: | 2024-01-17 | | Release date: | 2025-01-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Multiple myeloma-associated non-crystalline proximal tubulopathy and crystalline cast nephropathy: Biochemical and structural features of disease-causing monoclonal kappa light chains.
Faseb J., 39, 2025
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6RIZ
 | | Crystal structure of gp41-1 intein (C1A, F65W, D107C) | | Descriptor: | gp41-1 intein | | Authors: | Beyer, H.M, Lountos, G.T, Mikula, M.K, Wlodawer, A, Iwai, H. | | Deposit date: | 2019-04-25 | | Release date: | 2020-04-29 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The Convergence of the Hedgehog/Intein Fold in Different Protein Splicing Mechanisms.
Int J Mol Sci, 21, 2020
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9FD6
 | | flavin reductase ThdF in complex with NAD and FAD | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, FLAVIN-ADENINE DINUCLEOTIDE, Flavin reductase | | Authors: | Bork, S, Nagel, M.F, Keller, W, Niemann, H.H. | | Deposit date: | 2024-05-16 | | Release date: | 2024-12-25 | | Last modified: | 2025-02-05 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | The NADH-dependent flavin reductase ThdF follows an ordered sequential mechanism though crystal structures reveal two FAD molecules in the active site.
J.Biol.Chem., 301, 2024
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6I8L
 | | Crystal structure of Spindlin1 in complex with the inhibitor TD001851a | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, 5'-(cyclopropylmethoxy)-6'-[3-(1,3-dihydroisoindol-2-yl)propoxy]spiro[cyclopentane-1,3'-indole]-2'-amine, ... | | Authors: | Johansson, C, Fagan, V, Brennan, P.E, Sorrell, F.J, Krojer, T, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T. | | Deposit date: | 2018-11-20 | | Release date: | 2018-12-05 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | A Chemical Probe for Tudor Domain Protein Spindlin1 to Investigate Chromatin Function.
J.Med.Chem., 62, 2019
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8EI4
 | | Crystal structure of the WWP1 HECT domain in complex with H302, a Helicon Polypeptide | | Descriptor: | 1,2-ETHANEDIOL, H302, N,N'-(1,4-phenylene)diacetamide, ... | | Authors: | Li, K, Tokareva, O.S, Thomson, T.M, Verdine, G.L, McGee, J.H. | | Deposit date: | 2022-09-14 | | Release date: | 2023-10-25 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Recognition and reprogramming of E3 ubiquitin ligase surfaces by alpha-helical peptides.
Nat Commun, 14, 2023
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8CJG
 | | AetF, a single-component flavin-dependent tryptophan halogenase, in complex with 7-bromo-L-tryptophan | | Descriptor: | 1,2-ETHANEDIOL, 7-bromo-L-tryptophan, AetF, ... | | Authors: | Gafe, S, Niemann, H.H. | | Deposit date: | 2023-02-13 | | Release date: | 2023-06-14 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis of regioselective tryptophan dibromination by the single-component flavin-dependent halogenase AetF.
Acta Crystallogr D Struct Biol, 79, 2023
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7V44
 | | Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with meta-chlorotoluene. | | Descriptor: | 1-chloranyl-2-methyl-benzene, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Zhang, L.L, Huang, J.W, Liu, W.D, Chen, C.C, Guo, R.T. | | Deposit date: | 2021-08-12 | | Release date: | 2022-06-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Molecular Basis for a Toluene Monooxygenase to Govern Substrate Selectivity
Acs Catalysis, 12, 2022
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5FFL
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5FFQ
 | | ChuY: An Anaerobillin Reductase from Escherichia coli O157:H7 | | Descriptor: | 1,4-BUTANEDIOL, PHOSPHATE ION, ShuY-like protein | | Authors: | LaMattina, J.W, Reedy, A.N, Uy, K.G, Lanzilotta, W.N. | | Deposit date: | 2015-12-18 | | Release date: | 2017-01-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Radical new paradigm for heme degradation in Escherichia coli O157:H7.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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8F95
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8SVE
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9FL8
 | | Stapled peptide bound to NOT9-NOT1 complex | | Descriptor: | 1,4-BUTANEDIOL, CCR4-NOT transcription complex subunit 1, CCR4-NOT transcription complex subunit 9, ... | | Authors: | Pal, S, Schmeing, S, Gasper, R, t Hart, P. | | Deposit date: | 2024-06-04 | | Release date: | 2025-01-29 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Stapled Peptides as Inhibitors of mRNA Deadenylation.
Angew.Chem.Int.Ed.Engl., 64, 2025
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