PDB: 30867 件ウェブページステータス検索Chemie searchBIRD

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6KJM	Structural basis for domain rotation during adenylation of active site K123 and fragment library screening against NAD+ -dependent DNA ligase from Mycobacterium tuberculosis 分子名称: ADENOSINE MONOPHOSPHATE, BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, DNA ligase A, ... 著者 Ramachandran, R, Shukla, A, Afsar, M. 登録日 2019-07-22 公開日 2020-07-22 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Structure based identification of first-in-class fragment inhibitors that target the NMN pocket of M. tuberculosis NAD + -dependent DNA ligase A. J.Struct.Biol., 213, 2021
8AUA	12-oxophytodienoate reductase 3 (OPR3) from Solanum lycopersicum in complex with ethyl (Z)-2-(hydroxyimino)-3-oxobutanoate 分子名称: 12-oxophytodienoate reductase 3, FLAVIN MONONUCLEOTIDE, ethyl (2Z)-2-hydroxyimino-3-oxidanylidene-butanoate 著者 Polidori, N, Gruber, K. 登録日 2022-08-25 公開日 2023-03-01 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Mechanistic Insights into the Ene-Reductase-Catalyzed Promiscuous Reduction of Oximes to Amines. Acs Catalysis, 13, 2023
7M52	B6 Fab fragment bound to the HKU4 spike stem helix peptide 分子名称: B6 antigen-binding (Fab) fragment heavy chain, B6 antigen-binding (Fab) fragment light chain, GLYCEROL, ... 著者 Sauer, M.M, Park, Y.J, Veesler, D, Seattle Structural Genomics Center for Infectious Disease (SSGCID) 登録日 2021-03-22 公開日 2021-05-26 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 Structural basis for broad coronavirus neutralization. Nat.Struct.Mol.Biol., 28, 2021
5HFQ	Crystal structure of the second bromodomain Q443H mutant of human BRD2 分子名称: Bromodomain-containing protein 2 著者 Tallant, C, Lori, C, Pasquo, A, Chiaraluce, R, Consalvi, V, Fonseca, M, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S. 登録日 2016-01-07 公開日 2016-01-20 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.4 Å) 主引用文献 Crystal structure of the second bromodomain Q443H mutant of human BRD2 To Be Published
5T7I	Crystal structure of galectin-8N in complex with LNnT 分子名称: Galectin-8, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose 著者 Bohari, M.H, Yu, X, Blanchard, H. 登録日 2016-09-05 公開日 2017-01-04 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Structure-based rationale for differential recognition of lacto- and neolacto- series glycosphingolipids by the N-terminal domain of human galectin-8. Sci Rep, 6, 2016
8AUF	XenA Y183F variant in complex with ethyl (Z)-2-(hydroxyimino)-3-oxopentanoate 分子名称: DI(HYDROXYETHYL)ETHER, FLAVIN MONONUCLEOTIDE, NADH:flavin oxidoreductase, ... 著者 Polidori, N, Gruber, K. 登録日 2022-08-25 公開日 2023-03-01 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (1.35 Å) 主引用文献 Mechanistic Insights into the Ene-Reductase-Catalyzed Promiscuous Reduction of Oximes to Amines. Acs Catalysis, 13, 2023
6KJT	Functional and structural insights into the unusual oxyanion hole-like geometry in macrolactin acyltransferase selective for dicarboxylic acyl donors 分子名称: Putative beta-lactamase, SUCCINIC ACID 著者 Xiao, F, Dong, S, Feng, Y, Li, W. 登録日 2019-07-23 公開日 2020-07-29 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (2.113 Å) 主引用文献 Structural Basis of Specificity for Carboxyl-Terminated Acyl Donors in a Bacterial Acyltransferase. J.Am.Chem.Soc., 142, 2020
8T1U	Crystal structure of the DRM2-CTA DNA complex 分子名称: DNA (5'-D(P*AP*TP*TP*AP*TP*TP*AP*AP*TP*(C49)P*TP*AP*AP*AP*TP*TP*TP*A)-3'), DNA (5'-D(P*TP*AP*AP*AP*TP*TP*TP*AP*GP*AP*TP*TP*AP*AP*TP*AP*AP*T)-3'), DNA (cytosine-5)-methyltransferase DRM2, ... 著者 Chen, J, Lu, J, Song, J. 登録日 2023-06-03 公開日 2023-11-22 最終更新日 2023-12-13 実験手法 X-RAY DIFFRACTION (2.91 Å) 主引用文献 DNA conformational dynamics in the context-dependent non-CG CHH methylation by plant methyltransferase DRM2. J.Biol.Chem., 299, 2023
8AUN	OPR3 Y370F variant in complex with ethyl (Z)-2-(hydroxyimino)-3-oxobutanoate 分子名称: 1,2-ETHANEDIOL, 12-oxophytodienoate reductase 3, DI(HYDROXYETHYL)ETHER, ... 著者 Polidori, N, Gruber, K. 登録日 2022-08-25 公開日 2023-03-01 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (1.49 Å) 主引用文献 Mechanistic Insights into the Ene-Reductase-Catalyzed Promiscuous Reduction of Oximes to Amines. Acs Catalysis, 13, 2023
6XZ0	Crystal structure of spectinomycin adenyltransferase AAD(9) from Enterococcus faecialis with spectinomycin 分子名称: SPECTINOMYCIN, Streptomycin 3''-adenylyltransferase 著者 Kanchugal P, S, Selmer, M. 登録日 2020-01-31 公開日 2020-04-15 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (2.8 Å) 主引用文献 Structural Recognition of Spectinomycin by Resistance Enzyme ANT(9) from Enterococcus faecalis. Antimicrob.Agents Chemother., 64, 2020
6FF2	CopZ metallochaperone 分子名称: COPPER (I) ION, Copper chaperone CopZ, MAGNESIUM ION 著者 Pelicioli-Riboldi, G, Basle, A, Waldron, K. 登録日 2018-01-03 公開日 2019-01-30 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (1.3 Å) 主引用文献 The copper homeostasis system of Staphylococcus aureus: Two putative metallochaperones with contrasting copper binding properties. To Be Published
8AUO	OPR3 Y370F variant in complex with 2-methoxyethyl (Z)-2-(hydroxyimino)-3-oxobutanoate 分子名称: 12-oxophytodienoate reductase 3, 2-methoxyethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-butanoate, FLAVIN MONONUCLEOTIDE 著者 Polidori, N, Gruber, K. 登録日 2022-08-25 公開日 2023-03-01 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (1.58 Å) 主引用文献 Mechanistic Insights into the Ene-Reductase-Catalyzed Promiscuous Reduction of Oximes to Amines. Acs Catalysis, 13, 2023
7R9C	Cocrystal of BRD4(D1) with N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine 分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, CHLORIDE ION, ... 著者 Cui, H, Shi, K, Aihara, H, Pomerantz, W.C.K. 登録日 2021-06-29 公開日 2022-01-19 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes. J.Med.Chem., 65, 2022
8TSC	Human PI3K p85alpha/p110alpha H1047R bound to compound 3 分子名称: (1S)-7-[3-fluoro-5-(trifluoromethyl)benzamido]-N-methyl-1-(2-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-5-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 著者 Holliday, M, Tang, Y, Bulku, A, Wilbur, J, Fraser, J. 登録日 2023-08-11 公開日 2023-11-22 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (3.62 Å) 主引用文献 Discovery and Clinical Proof-of-Concept of RLY-2608, a First-in-Class Mutant-Selective Allosteric PI3K alpha Inhibitor That Decouples Antitumor Activity from Hyperinsulinemia. Cancer Discov, 14, 2024
6PVY	E.coli DsbA in complex with benzofuran compound 26 ([6-(3-methoxyphenoxy)-1-benzofuran-3-yl]acetic acid) 分子名称: COPPER (II) ION, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... 著者 Wang, G, Heras, B. 登録日 2019-07-21 公開日 2019-12-25 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (1.74 Å) 主引用文献 The Fragment-Based Development of a Benzofuran Hit as a New Class of Escherichia coli DsbA Inhibitors. Molecules, 24, 2019
6PW8	Hydrocarbon-Stapled Paxillin Peptide Bound to the Focal Adhesion Targeting (FAT) Domain of the Focal Adhesion Kinase (FAK) 分子名称: CHLORIDE ION, Focal adhesion kinase 1, SP3, ... 著者 Thifault, D.G, Fromme, P, Martin-Garcia, J.M. 登録日 2019-07-22 公開日 2020-07-22 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 Stapled Peptide Ligand Bound to the Focal Adhesion Targeting (FAT) Domain of the Focal Adhesion Kinase (FAK) To Be Published
7REH	Crystal structure of T252E CYP199A4 bound to 4-methoxybenzoic acid 分子名称: 4-METHOXYBENZOIC ACID, ACETATE ION, CHLORIDE ION, ... 著者 Podgorski, M.N, Bruning, J.B, Bell, S.G. 登録日 2021-07-12 公開日 2022-02-02 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.545 Å) 主引用文献 An Altered Heme Environment in an Engineered Cytochrome P450 Enzyme Enables the Switch from Monooxygenase to Peroxygenase Activity Acs Catalysis, 2022
6PTT	Soluble model of Arabidopsis thaliana CuA (Tt3LAt) 分子名称: Cytochrome c oxidase subunit 2, DINUCLEAR COPPER ION 著者 Lisa, M.N, Giannini, E, Llases, M.E, Alzari, P.M, Vila, A.J. 登録日 2019-07-16 公開日 2019-11-20 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (1.84 Å) 主引用文献 Unexpected electron spin density on the axial methionine ligand in CuAsuggests its involvement in electron pathways. Chem.Commun.(Camb.), 56, 2020
6FF8	Crystal structure of uncomplexed Rab32 in the active GTP-bound state at 2.13 Angstrom resolution 分子名称: GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Ras-related protein Rab-32 著者 Khan, A.R, Kecman, T. 登録日 2018-01-04 公開日 2019-01-30 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (2.13 Å) 主引用文献 LRRK2 binds to the Rab32 subfamily in a GTP-dependent mannerviaits armadillo domain. Small GTPases, 2019
8TJI	SAM-dependent methyltransferase RedM, apo 分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, RedM, ... 著者 Daniel-Ivad, P, Ryan, K.S. 登録日 2023-07-22 公開日 2023-12-13 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.73 Å) 主引用文献 Structure of methyltransferase RedM that forms the dimethylpyrrolinium of the bisindole reductasporine. J.Biol.Chem., 300, 2023
7RLZ	Antibody 2F2 in complex with P. vivax CSP peptide GDRAAGQPAGNGAGGQAA 分子名称: 2F2 Fab heavy chain, 2F2 Fab light chain, peptide from Circumsporozoite protein variant VK210 著者 Kucharska, I, Julien, J.P. 登録日 2021-07-26 公開日 2022-01-26 実験手法 X-RAY DIFFRACTION (2.27 Å) 主引用文献 Structural basis of Plasmodium vivax inhibition by antibodies binding to the circumsporozoite protein repeats. Elife, 11, 2022
8AUE	12-oxophytodienoate reductase 3 (OPR3) from Solanum lycopersicum in complex with 2-methoxyethyl (Z)-2-(hydroxyimino)-3-oxobutanoate 分子名称: 1,2-ETHANEDIOL, 12-oxophytodienoate reductase 3, 2-methoxyethyl (2~{Z})-2-hydroxyimino-3-oxidanylidene-butanoate, ... 著者 Polidori, N, Gruber, K. 登録日 2022-08-25 公開日 2023-03-01 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (1.82 Å) 主引用文献 Mechanistic Insights into the Ene-Reductase-Catalyzed Promiscuous Reduction of Oximes to Amines. Acs Catalysis, 13, 2023
6D0I	ParT: Prs ADP-ribosylating toxin bound to cognate antitoxin ParS. L48M ParT, SeMet-substituted complex. 分子名称: GLYCEROL, ParS: COG5642 (DUF2384) antitoxin fragment, ParT: COG5654 (RES domain) toxin 著者 Piscotta, F.J, Jeffrey, P.D, Link, A.J. 登録日 2018-04-10 公開日 2019-01-09 最終更新日 2019-01-23 実験手法 X-RAY DIFFRACTION (1.55 Å) 主引用文献 ParST is a widespread toxin-antitoxin module that targets nucleotide metabolism. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
7RM1	Antibody 2F2 in complex with P. vivax CSP peptide EDGAGNQPGANGAGNQPGANGAGNQPG 分子名称: 2E10.E9 Fab heavy chain, 2E10.E9 Fab light chain, peptide from Circumsporozoite protein variant VK247 著者 Kucharska, I, Ivanochko, D, Julien, J.P. 登録日 2021-07-26 公開日 2022-01-26 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (3.19 Å) 主引用文献 Structural basis of Plasmodium vivax inhibition by antibodies binding to the circumsporozoite protein repeats. Elife, 11, 2022
6FH5	PI3Kg IN COMPLEX WITH Compound 7 分子名称: 3-methyl-1-(oxan-4-yl)-8-pyridin-3-yl-imidazo[4,5-c]quinolin-2-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 著者 Petersen, J, Barlaam, B. 登録日 2018-01-12 公開日 2019-01-30 最終更新日 2024-05-01 実験手法 X-RAY DIFFRACTION (2.84 Å) 主引用文献 Discovery and Optimisation of a Novel Series of 3-Cinnoline Carboxamides as Orally Bioavailable, Highly Potent and Selective Ataxia Telangiectasia Mutated (ATM) inhibitors To Be Published

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