PDB: 242842 resultsInfo pagesStatus searchChemie searchBIRD

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4W1W	Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with 7-(diethylamino)-3-(thiophene-2-carbonyl)-2H-chromen-2-one Descriptor: 1,2-ETHANEDIOL, 7-(diethylamino)-3-(thiophen-2-ylcarbonyl)-2H-chromen-2-one, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, ... Authors: Finzel, B.C, Ran, D. Deposit date: 2014-08-13 Release date: 2015-02-04 Last modified: 2023-12-27 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Target-Based Identification of Whole-Cell Active Inhibitors of Biotin Biosynthesis in Mycobacterium tuberculosis. Chem.Biol., 22, 2015
8RMZ	Apoform of spermine/spermidine acetyl transferase (AtSSAT) from A. thaliana Descriptor: 1,2-ETHANEDIOL, GCN5-related N-acetyltransferase 8, SULFATE ION Authors: Morera, S, Briozzo, P. Deposit date: 2024-01-09 Release date: 2025-01-29 Method: X-RAY DIFFRACTION (1.739 Å) Cite: Not defined yet, more later To Be Published
8AK5	Human Sirt6 in complex with ADP-ribose and fragment pyroglutamic acid Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NAD-dependent protein deacetylase sirtuin-6, ... Authors: You, W, Steegborn, C. Deposit date: 2022-07-29 Release date: 2023-08-16 Method: X-RAY DIFFRACTION (2.12 Å) Cite: Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen To Be Published
8AKB	Human Sirt6 in complex with ADP-ribose and fragment 4-nitrocatechol Descriptor: 1,2-ETHANEDIOL, 4-NITROCATECHOL, DI(HYDROXYETHYL)ETHER, ... Authors: You, W, Steegborn, C. Deposit date: 2022-07-29 Release date: 2023-08-16 Method: X-RAY DIFFRACTION (2.13 Å) Cite: Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen To Be Published
8AKE	Human Sirt6 in complex with ADP-ribose and fragment nicotinamide Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, NAD-dependent protein deacetylase sirtuin-6, ... Authors: You, W, Steegborn, C. Deposit date: 2022-07-29 Release date: 2023-08-16 Method: X-RAY DIFFRACTION (1.82 Å) Cite: Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen To Be Published
5IYG	Comparison of X-ray crystal structures of a tetradecamer sequence d(CCCGGGTACCCGGG)2 at 1.7 resolution Descriptor: DNA (5'-D(*CP*CP*CP*GP*GP*GP*TP*AP*CP*CP*CP*GP*GP*G)-3') Authors: Karthik, S, Thirugnanasambandam, A, Mandal, P.K, Gautham, N. Deposit date: 2016-03-24 Release date: 2017-03-29 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.701 Å) Cite: Comparison of X-ray crystal structures of a tetradecamer sequence d(CCCGGGTACCCGGG)2 at 1.7 angstrom resolution. Nucleosides Nucleotides Nucleic Acids, 36, 2017
5IYJ	Comparison of X-ray crystal structures of a tetradecamer sequence d(CCCGGGTACCCGGG)2 at 1.7 resolution Descriptor: DNA (5'-D(*CP*CP*CP*GP*GP*GP*TP*AP*CP*CP*CP*GP*GP*G)-3') Authors: Karthik, S, Thirugnanasambandam, A, Mandal, P.K, Gautham, N. Deposit date: 2016-03-24 Release date: 2017-03-29 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.701 Å) Cite: Comparison of X-ray crystal structures of a tetradecamer sequence d(CCCGGGTACCCGGG)2 at 1.7 angstrom resolution. Nucleosides Nucleotides Nucleic Acids, 36, 2017
1D48	STRUCTURE OF THE PURE-SPERMINE FORM OF Z-DNA (MAGNESIUM FREE) AT 1 ANGSTROM RESOLUTION Descriptor: DNA (5'-D(*CP*GP*CP*GP*CP*G)-3'), SPERMINE Authors: Egli, M, Williams, L.D, Gao, Q, Rich, A. Deposit date: 1991-09-11 Release date: 1992-04-15 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (1 Å) Cite: Structure of the pure-spermine form of Z-DNA (magnesium free) at 1-A resolution. Biochemistry, 30, 1991
1D64	CRYSTAL STRUCTURE OF A PENTAMIDINE-OLIGONUCLEOTIDE COMPLEX: IMPLICATIONS FOR DNA-BINDING PROPERTIES Descriptor: 1,5-BIS(4-AMIDINOPHENOXY)PENTANE, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3') Authors: Edwards, K.J, Jenkins, T.C, Neidle, S. Deposit date: 1992-03-02 Release date: 1993-01-15 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Crystal structure of a pentamidine-oligonucleotide complex: implications for DNA-binding properties. Biochemistry, 31, 1992
9MGY	Cryo-EM structure of Human NLRP3 complex with compound 1 Descriptor: (2M)-2-(6-{[(3R)-1-methylpiperidin-3-yl]amino}pyridazin-3-yl)-5-(trifluoromethyl)phenol, ADENOSINE-5'-TRIPHOSPHATE, NACHT, ... Authors: Mammoliti, O, Carbajo, R.J, Perez-Benito, L, Yu, X, Prieri, M.L.C, Bontempi, L, Embrechts, S, Paesmans, I, Bassi, M, Bhattacharya, A, Roman, S.C, Hoog, S.D, Demin, S, Gijsen, H.J.M, Hache, G, Jacobs, T, Jerhaoui, S, Leenaerts, J, Lutter, F.H, Matico, R, Oehlrich, D, Perrier, M, Ryabchuk, P, Schepens, W, Sharma, S, Somers, M, Suarez, J, Surkyn, M, Opdenbosch, N.V, Verhulst, T, Bottelbergs, A. Deposit date: 2024-12-11 Release date: 2025-02-26 Last modified: 2025-03-12 Method: ELECTRON MICROSCOPY (2.9 Å) Cite: Discovery of Potent and Brain-Penetrant Bicyclic NLRP3 Inhibitors with Peripheral and Central In Vivo Activity. J.Med.Chem., 68, 2025
9QYZ	MINPP1 from Bacteroides thetaiotaomicron A31Y mutant Descriptor: 1,2-ETHANEDIOL, ACETATE ION, Multiple inositol polyphosphate phosphatase 1, ... Authors: Li, A.W.H, Shang, X.Y, Hemmings, A.M. Deposit date: 2025-04-22 Release date: 2025-05-07 Last modified: 2025-05-14 Method: X-RAY DIFFRACTION (1.95 Å) Cite: A Structural Basis for the Stereospecificity of Multiple Inositol Polyphosphate Phosphatases To Be Published
8HVQ	Crystal structure of haloacid dehalogenase-like hydrolase family enzyme from Staphylococcus lugdunensis Descriptor: 1,2-ETHANEDIOL, Cof-type HAD-IIB family hydrolase, DI(HYDROXYETHYL)ETHER, ... Authors: Kaur, H, Mahto, J.K, Kumar, P, Sharma, A.K. Deposit date: 2022-12-27 Release date: 2023-12-27 Last modified: 2024-05-29 Method: X-RAY DIFFRACTION (1.73 Å) Cite: Characterization of haloacid dehalogenase superfamily acid phosphatase from Staphylococcus lugdunensis. Arch.Biochem.Biophys., 753, 2024
7QXC	Recognition of Staphylococcus aureus wall teichoic acid analogue SA533 (compound 1) by Fab4461 Descriptor: (2S)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid, DI(HYDROXYETHYL)ETHER, Fab 4461 heavy chain, ... Authors: Soriano-Maldonado, P, van Raaij, M.J. Deposit date: 2022-01-26 Release date: 2022-08-31 Last modified: 2024-10-23 Method: X-RAY DIFFRACTION (1.452 Å) Cite: Antibody Recognition of Different Staphylococcus aureus Wall Teichoic Acid Glycoforms. Acs Cent.Sci., 8, 2022
9MQ5	Crystal structure SHP2 tandem SH2 domains in complex with PZR doubly tyrosine phosphorylated ITIM peptide Descriptor: 1,2-ETHANEDIOL, Myelin protein zero-like protein 1, Tyrosine-protein phosphatase non-receptor type 11 Authors: Stiegler, A.L, Boggon, T.J. Deposit date: 2025-01-02 Release date: 2025-07-30 Last modified: 2025-09-03 Method: X-RAY DIFFRACTION (1.7 Å) Cite: SHP2 genetic variants in NSML-associated RASopathies disrupt the PZR-IRX transcription factor signaling axis. Proc.Natl.Acad.Sci.USA, 122, 2025
9MS1	Crystal structure of human CYP3A4 in complex with SJYHJ-111 Descriptor: Cytochrome P450 3A4, N'-(2-chlorophenyl)-N-[(3-hydroxyphenyl)methyl]-N-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]urea, PROTOPORPHYRIN IX CONTAINING FE Authors: Jingheng, W, Nithianantham, S, Miller, D.J, Chen, T. Deposit date: 2025-01-09 Release date: 2025-04-16 Last modified: 2025-04-23 Method: X-RAY DIFFRACTION (3.4 Å) Cite: Decoding the selective chemical modulation of CYP3A4. Nat Commun, 16, 2025
9MGN	Crystal structure of PRMT5:MEP50 in complex with MTA and compound 41 Descriptor: 1,2-ETHANEDIOL, 2-(cyclobutylamino)-N-[(2S)-2-hydroxy-3-{6-[(1H-pyrazol-4-yl)methoxy]-3,4-dihydroisoquinolin-2(1H)-yl}propyl]pyridine-4-carboxamide, 5'-DEOXY-5'-METHYLTHIOADENOSINE, ... Authors: Whittington, D.A. Deposit date: 2024-12-11 Release date: 2025-03-05 Method: X-RAY DIFFRACTION (2.82 Å) Cite: MTA-Cooperative PRMT5 Inhibitors: Mechanism Switching Through Structure-Based Design. J.Med.Chem., 68, 2025
4R2P	Wilms Tumor Protein (WT1) zinc fingers in complex with hydroxymethylated DNA Descriptor: 1,2-ETHANEDIOL, DNA (5'-D(*AP*GP*CP*GP*TP*GP*GP*GP*(5HC)P*GP*T)-3'), DNA (5'-D(*TP*AP*(5HC)P*GP*CP*CP*CP*AP*CP*GP*C)-3'), ... Authors: Hashimoto, H, Olanrewaju, Y.O, Zheng, Y, Wilson, G.G, Zhang, X, Cheng, X. Deposit date: 2014-08-12 Release date: 2014-10-08 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.788 Å) Cite: Wilms tumor protein recognizes 5-carboxylcytosine within a specific DNA sequence. Genes Dev., 28, 2014
9S48	Human SIRT2 in Complex with RW-80 Descriptor: 1,2-ETHANEDIOL, ACETATE ION, NAD-dependent protein deacetylase sirtuin-2, ... Authors: Wirawan, R, Frei, M, Heider, A, Papenkordt, N, Friedrich, F, Wein, T, Jung, M, Groll, M, Huber, E.M, Bracher, F. Deposit date: 2025-07-25 Release date: 2025-08-20 Last modified: 2025-09-24 Method: X-RAY DIFFRACTION (1.45 Å) Cite: Tailored SirReal-type inhibitors enhance SIRT2 inhibition through ligand stabilization and disruption of NAD + co-factor binding. Rsc Med Chem, 2025
9MZZ	Crystal structure of RIPK1 with compound 36 Descriptor: (2S,5S)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,3,4,5-tetrahydro-2,5-methanopyrido[3,4-f][1,4]oxazepine-9-carbonitrile, IODIDE ION, Receptor-interacting serine/threonine-protein kinase 1 Authors: Lesburg, C.A, Palte, R.L, Maskos, K, Thomsen, M, Lammens, A. Deposit date: 2025-01-23 Release date: 2025-05-28 Method: X-RAY DIFFRACTION (2.68 Å) Cite: The Discovery of Bridged Benzoazepine Amides as Selective Allosteric Modulators of RIPK1. Acs Med.Chem.Lett., 16, 2025
9UUU	Cryo-EM structure of Na+-translocating NADH-ubiquinone oxidoreductase from Vibrio cholerae reduced by NADH Descriptor: 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, CALCIUM ION, FE2/S2 (INORGANIC) CLUSTER, ... Authors: Ishikawa-Fukuda, M, Kishikawa, J, Kato, T, Murai, M. Deposit date: 2025-05-08 Release date: 2025-06-25 Method: ELECTRON MICROSCOPY (3.17 Å) Cite: The Na + -pumping mechanism driven by redox reactions in the NADH-quinone oxidoreductase from Vibrio cholerae relies on dynamic conformational changes. Biorxiv, 2025
9MGQ	Crystal structure of PRMT5:MEP50 in complex with sinefungin and compound 47 Descriptor: 1,2-ETHANEDIOL, 2-(cyclobutylamino)-N-{(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl}pyridine-4-carboxamide, DI(HYDROXYETHYL)ETHER, ... Authors: Whittington, D.A. Deposit date: 2024-12-11 Release date: 2025-03-05 Method: X-RAY DIFFRACTION (1.85 Å) Cite: MTA-Cooperative PRMT5 Inhibitors: Mechanism Switching Through Structure-Based Design. J.Med.Chem., 68, 2025
4RDS	Lysozyme crystallized with red food coloring dye Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... Authors: Irimpan, E.M, Mathews, I.I. Deposit date: 2014-09-19 Release date: 2015-01-14 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (1.23 Å) Cite: Lysozyme crystallized with red food coloring dye. To be Published
9M5S	Crystal structure of type A chloramphenicol acetyltransferase from Staphylococcus aureus at 1.8 angstrom resolution Descriptor: ACETATE ION, COBALT (II) ION, Chloramphenicol acetyltransferase, ... Authors: Wang, K, Chen, J, Ye, S. Deposit date: 2025-03-06 Release date: 2025-08-27 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Crystal structure of type I chloramphenicol acetyltransferase from Staphylococcus aureus To Be Published
8ERH	HTLV-1 capsid protein C-terminal domain Descriptor: PHOSPHATE ION, capsid protein p24 Authors: Yu, R.J, Li, N, Jacques, D.A. Deposit date: 2022-10-11 Release date: 2023-10-18 Method: X-RAY DIFFRACTION (1.47 Å) Cite: HTLV-1 capsid protein C-terminal domain To Be Published
9NXI	CBM42 domain of alpha-l-arabinofuranosidase (AtAbf43C) from Acetivibrio thermocellus DSM1313 Descriptor: GLYCEROL, Glycoside hydrolase family 43 Authors: Galindo, J.L, Jeffrey, P.D, Conway, J.M. Deposit date: 2025-03-25 Release date: 2025-08-20 Last modified: 2025-08-27 Method: X-RAY DIFFRACTION (1.75 Å) Cite: Functional and structural characterization of AtAbf43C: an exo-1,5-alpha-L-arabinofuranosidase from Acetivibrio thermocellus DSM1313. Biochem.J., 482, 2025

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