PDB: 242842 resultsInfo pagesStatus searchChemie searchBIRD

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6M7Z	A divergent kinase lacking the glycine-rich loop regulates membrane ultrastructure of the Toxoplasma parasitophorous vacuole Descriptor: 1,2-ETHANEDIOL, Bradyzoite pseudokinase 1, CHLORIDE ION Authors: Beraki, T, Borek, D.M, Reese, M.L. Deposit date: 2018-08-21 Release date: 2018-10-17 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Divergent kinase regulates membrane ultrastructure of theToxoplasmaparasitophorous vacuole. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
7Y4U	Crystal structure of cMET kinase domain bound by compound 9Y Descriptor: Hepatocyte growth factor receptor, ~{N}-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxidanylidene-pyridazin-3-yl]-2-(trifluoromethyl)benzamide Authors: Qu, L.Z, Chen, Y.H. Deposit date: 2022-06-16 Release date: 2022-11-23 Last modified: 2023-11-29 Method: X-RAY DIFFRACTION (2.26 Å) Cite: Discovery of D6808, a Highly Selective and Potent Macrocyclic c-Met Inhibitor for Gastric Cancer Harboring MET Gene Alteration Treatment. J.Med.Chem., 65, 2022
9D91	Crystal structure of L-asparaginase from Streptococcus pneumoniae TIGR4 Descriptor: 1,2-ETHANEDIOL, Asparaginase, SULFATE ION Authors: Gade, P, Endres, M, Babnigg, G, Joachimiak, A, Center for Structural Biology of Infectious Diseases (CSBID) Deposit date: 2024-08-20 Release date: 2024-10-09 Method: X-RAY DIFFRACTION (1.62 Å) Cite: Crystal structure of L-asparaginase from Streptococcus pneumoniae TIGR4 To Be Published
6EMT	Crystal Structure of dual specific Trm10 construct from Thermococcus kodakaraensis. Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, GLYCEROL, ... Authors: Singh, R.K, Versees, W. Deposit date: 2017-10-03 Release date: 2018-06-13 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.794 Å) Cite: Structural and biochemical analysis of the dual-specificity Trm10 enzyme fromThermococcus kodakaraensisprompts reconsideration of its catalytic mechanism. RNA, 24, 2018
5F6E	Crystal Structure of human Ubc9 (K48A/K49A/E54A) Descriptor: 1,2-ETHANEDIOL, SUMO-conjugating enzyme UBC9 Authors: Lountos, G.T, Hewitt, W.M, Zlotkowski, Z, Dahlhauser, S, Saunders, L.B, Needle, D, Tropea, J.E, Zhan, C, Wei, G, Ma, B, Nussinov, R, Schneekloth, J.S.Jr, Waugh, D.S. Deposit date: 2015-12-05 Release date: 2016-04-27 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (1.12 Å) Cite: Insights Into the Allosteric Inhibition of the SUMO E2 Enzyme Ubc9. Angew.Chem.Int.Ed.Engl., 55, 2016
5A64	Crystal structure of mouse thiamine triphosphatase in complex with thiamine triphosphate. Descriptor: 1,2-ETHANEDIOL, THIAMINE TRIPHOSPHATASE, TRIETHYLENE GLYCOL, ... Authors: Martinez, J, Truffault, V, Hothorn, M. Deposit date: 2015-06-24 Release date: 2015-08-05 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Structural Determinants for Substrate Binding and Catalysis in Triphosphate Tunnel Metalloenzymes. J.Biol.Chem., 290, 2015
7T7Q	R-27 In Complex with S. aureus DHFR and alpha-NADPH - Remediated for comparison with tNADPH Descriptor: 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, ACETATE ION, Dihydrofolate reductase, ... Authors: Reeve, S.M, Wang, S, Donald, B.R, Wright, D.L. Deposit date: 2021-12-15 Release date: 2022-02-02 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Chiral evasion and stereospecific antifolate resistance in Staphylococcus aureus. Plos Comput.Biol., 18, 2022
7UY1	HUMAN PRMT5:MEP50 COMPLEX WITH MTA and Fragment 5 Bound Descriptor: 1,2-ETHANEDIOL, 3-methyl-1,5-naphthyridin-2-amine, 5'-DEOXY-5'-METHYLTHIOADENOSINE, ... Authors: Gunn, R.J. Deposit date: 2022-05-06 Release date: 2022-10-05 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (2.66 Å) Cite: Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits. Rsc Med Chem, 13, 2022
6S1B	Crystal Structure of DYRK1A with small molecule inhibitor Descriptor: 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... Authors: Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M. Deposit date: 2019-06-18 Release date: 2019-06-26 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (1.3 Å) Cite: Kinase Scaffold Repurposing in the Public Domain To be published
5MAE	CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-car boxylic acid (1-cyano-cyclopropyl)-amide Descriptor: 1,2-ETHANEDIOL, Cathepsin L1, [4-[cyclopentyl(pyrazin-2-ylmethyl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]methylideneazanide Authors: Kuglstatter, A, Stihle, M, Benz, J. Deposit date: 2016-11-03 Release date: 2017-01-11 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (1 Å) Cite: Inhibition of the Cysteine Protease Human Cathepsin L by Triazine Nitriles: AmideHeteroarene pi-Stacking Interactions and Chalcogen Bonding in the S3 Pocket. ChemMedChem, 12, 2017
3HO9	Structure of E.coli FabF(C163A) in complex with Platencin A1 Descriptor: 2,4-dihydroxy-3-({3-[(2R,4aR,8S,8aR,9R)-9-hydroxy-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonap hthalen-8-yl]propanoyl}amino)benzoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2 Authors: Soisson, S.M, Parthasarathy, G. Deposit date: 2009-06-01 Release date: 2010-02-09 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Isolation, enzyme-bound structure and antibacterial activity of platencin A1 from Streptomyces platensis. Bioorg.Med.Chem.Lett., 19, 2009
9GUO	Human carbonic anhydrase II complexed with 2-(1H-tetrazol-5-yl)acetic acid Descriptor: 1,2-ETHANEDIOL, Carbonic anhydrase 2, ZINC ION, ... Authors: Angeli, A, Ferraroni, M. Deposit date: 2024-09-20 Release date: 2025-07-02 Method: X-RAY DIFFRACTION (1.65 Å) Cite: Tetrazole Is a Novel Zinc Binder Chemotype for Carbonic Anhydrase Inhibition. Acs Med.Chem.Lett., 16, 2025
6ELD	Crystal structure of TIA-1 RRM1 in complex with U1C Descriptor: Nucleolysin TIA-1 isoform p40,U1 small nuclear ribonucleoprotein C Authors: Jagtap, P.K.A, Sattler, M. Deposit date: 2017-09-28 Release date: 2018-10-24 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (2.485 Å) Cite: Crystal structure of TIA-1 RRM1 in complex with U1C To Be Published
7Z8A	Sam68 Descriptor: 1,2-ETHANEDIOL, KHDR1 protein, LITHIUM ION, ... Authors: Nadal, M, Fuentes-Prior, P. Deposit date: 2022-03-16 Release date: 2023-02-01 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (2.06 Å) Cite: Structure and function analysis of Sam68 and hnRNP A1 synergy in the exclusion of exon 7 from SMN2 transcripts. Protein Sci., 32, 2023
3HQY	Discovery of novel inhibitors of PDE10A Descriptor: 2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline, MAGNESIUM ION, SULFATE ION, ... Authors: Pandit, J, Marr, E.S. Deposit date: 2009-06-08 Release date: 2009-08-04 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2 Å) Cite: Discovery of a Novel Class of Phosphodiesterase 10A Inhibitors and Identification of Clinical Candidate 2-[4-(1-Methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)-phenoxymethyl]-quinoline (PF-2545920) for the Treatment of Schizophrenia J.Med.Chem., 52, 2009
7ZAM	Sam68 Descriptor: 1,2-ETHANEDIOL, GLYCEROL, IODIDE ION, ... Authors: Nadal, M, Fuentes-Prior, P. Deposit date: 2022-03-22 Release date: 2023-02-01 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (2.79 Å) Cite: Structure and function analysis of Sam68 and hnRNP A1 synergy in the exclusion of exon 7 from SMN2 transcripts. Protein Sci., 32, 2023
3MYF	The Crystal Structure of the HPT domain from the Hpt Sensor Hybrid Histidine Kinase from Shewanella to 1.80A Descriptor: Sensor protein Authors: Stein, A.J, Tesar, C, Clancy, S, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) Deposit date: 2010-05-10 Release date: 2010-05-26 Last modified: 2024-11-27 Method: X-RAY DIFFRACTION (1.8 Å) Cite: The Crystal Structure of the HPT domain from the Hpt Sensor Hybrid Histidine Kinase from Shewanella to 1.80A To be Published
9D5K	Human Adenosine Deaminase Acting on dsRNA (ADAR2-RD) bound to dsRNA containing an expanded cytidine analog at the -1 position of the guide strand Descriptor: INOSITOL HEXAKISPHOSPHATE, Isoform 4 of Double-stranded RNA-specific editase 1, MAGNESIUM ION, ... Authors: Fisher, A.J, Cheng, J, Manjunath, A, Campbell, K. Deposit date: 2024-08-13 Release date: 2024-11-06 Method: X-RAY DIFFRACTION (2.697 Å) Cite: Nucleoside Analogs in ADAR Guide Strands Enable Editing at 5'-G A Sites. Biomolecules, 14, 2024
5LT6	Structure of the Epigenetic Oncogene MMSET and inhibition by N-Alkyl Sinefungin Derivatives Descriptor: Histone-lysine N-methyltransferase SETD2, THIOCYANATE ION, ZINC ION, ... Authors: Tisi, D, Pathuri, P, Heightman, T. Deposit date: 2016-09-06 Release date: 2016-10-05 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (2.05 Å) Cite: Structure of the Epigenetic Oncogene MMSET and Inhibition by N-Alkyl Sinefungin Derivatives. ACS Chem. Biol., 11, 2016
5LMD	The crystal structure of hCA II in complex with a benzoxaborole inhibitor Descriptor: 1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea, Carbonic anhydrase 2, ZINC ION Authors: De Simone, G, Alterio, V, Esposito, D, Di Fiore, A. Deposit date: 2016-07-29 Release date: 2016-10-19 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Benzoxaborole as a new chemotype for carbonic anhydrase inhibition. Chem.Commun.(Camb.), 52, 2016
6M82	Crystal structure of TylM1 Y14paF bound to SAH and dTDP-phenol Descriptor: 1,2-ETHANEDIOL, 5'-O-[(S)-hydroxy{[(S)-hydroxy(phenoxy)phosphoryl]oxy}phosphoryl]thymidine, S-ADENOSYL-L-HOMOCYSTEINE, ... Authors: Fick, R.J, McDole, B.G, Trievel, R.C. Deposit date: 2018-08-21 Release date: 2019-03-13 Last modified: 2025-04-02 Method: X-RAY DIFFRACTION (1.3971 Å) Cite: Structural and Functional Characterization of Sulfonium Carbon-Oxygen Hydrogen Bonding in the Deoxyamino Sugar Methyltransferase TylM1. Biochemistry, 58, 2019
7TP4	Crystal structure of SARS-CoV-2 receptor binding domain in complex with neutralizing antibody K398.22 Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, K398.22 heavy chain, ... Authors: Yuan, M, Zhu, X, Wilson, I.A. Deposit date: 2022-01-24 Release date: 2022-02-23 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (1.95 Å) Cite: Broadly neutralizing antibodies to SARS-related viruses can be readily induced in rhesus macaques. Sci Transl Med, 14, 2022
5IV4	Crystal structure of the human soluble adenylyl cyclase in complex with the allosteric inhibitor LRE1 Descriptor: 1,2-ETHANEDIOL, 6-chloro-N~4~-cyclopropyl-N~4~-[(thiophen-2-yl)methyl]pyrimidine-2,4-diamine, ACETATE ION, ... Authors: Kleinboelting, S, Steegborn, C. Deposit date: 2016-03-18 Release date: 2016-08-17 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (1.79 Å) Cite: Discovery of LRE1 as a specific and allosteric inhibitor of soluble adenylyl cyclase. Nat.Chem.Biol., 12, 2016
6GLE	Crystal structure of hMTH1 in complex with TH scaffold 1 in the presence of acetate Descriptor: 4-phenylpyrimidin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION Authors: Eberle, S.A, Wiedmer, L, Sledz, P, Caflisch, A. Deposit date: 2018-05-23 Release date: 2019-02-20 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.402 Å) Cite: hMTH1 in complex with TH scaffold 1 To Be Published
6GLR	Crystal structure of hMTH1 N33G in complex with TH scaffold 1 in the presence of acetate Descriptor: 4-phenylpyrimidin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase, ACETATE ION, ... Authors: Eberle, S.A, Wiedmer, L, Sledz, P, Caflisch, A. Deposit date: 2018-05-23 Release date: 2019-02-20 Last modified: 2024-10-23 Method: X-RAY DIFFRACTION (1.601 Å) Cite: hMTH1 N33G in complex with TH scaffold 1 To Be Published

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