PDB: 243911 件ウェブページステータス検索Chemie searchBIRD

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8UVL	Crystal structure of selective IRE1a inhibitor 29 at the enzyme active site 分子名称: 1,2-ETHANEDIOL, 1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide, Serine/threonine-protein kinase/endoribonuclease IRE1 著者 Kiefer, J.R, Wallweber, H.A, Braun, M.-G, Wei, W, Jiang, F, Wang, W, Rudolph, J, Ashkenazi, A. 登録日 2023-11-03 公開日 2024-05-29 最終更新日 2024-06-26 実験手法 X-RAY DIFFRACTION (2.43 Å) 主引用文献 Discovery of Potent, Selective, and Orally Available IRE1 alpha Inhibitors Demonstrating Comparable PD Modulation to IRE1 Knockdown in a Multiple Myeloma Model. J.Med.Chem., 67, 2024
5EJR	Structure of Dictyostelium Discoideum Myosin VII MyTH4-FERM MF2 domain 分子名称: 1,2-ETHANEDIOL, Myosin-I heavy chain 著者 Planelles-Herrero, V.J, Sirkia, H, Sourigues, Y, Clause, J, Titus, M.A, Houdusse, A. 登録日 2015-11-02 公開日 2016-07-06 最終更新日 2024-05-01 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Myosin MyTH4-FERM structures highlight important principles of convergent evolution. Proc.Natl.Acad.Sci.USA, 113, 2016
1FHW	Structure of the pleckstrin homology domain from GRP1 in complex with inositol(1,3,4,5,6)pentakisphosphate 分子名称: GUANINE NUCLEOTIDE EXCHANGE FACTOR AND INTEGRIN BINDING PROTEIN HOMOLOG GRP1, INOSITOL-(1,3,4,5,6)-PENTAKISPHOSPHATE, SULFATE ION 著者 Ferguson, K.M, Kavran, J.M, Sankaran, V.G, Fournier, E, Isakoff, S.J, Skolnik, E.Y, Lemmon, M.A. 登録日 2000-08-02 公開日 2000-08-23 最終更新日 2024-11-13 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Structural basis for discrimination of 3-phosphoinositides by pleckstrin homology domains Mol.Cell, 6, 2000
7BJJ	Crystal structure of CHK1-10pt-mutant complex with compound 9 分子名称: 1H-pyrazolo[3,4-d]pyrimidin-4-amine, CHLORIDE ION, Serine/threonine-protein kinase Chk1 著者 Dokurno, P, Surgenor, A.E, Williamson, D.S. 登録日 2021-01-14 公開日 2021-07-07 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate. J.Med.Chem., 64, 2021
7BJO	Crystal structure of CHK1-10pt-mutant complex with compound 13 分子名称: 4-amino-6-(2,3-difluorophenyl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, Serine/threonine-protein kinase Chk1 著者 Dokurno, P, Surgenor, A.E, Williamson, D.S. 登録日 2021-01-14 公開日 2021-07-07 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate. J.Med.Chem., 64, 2021
7BJE	Crystal structure of CHK1-10pt-mutant complex with adenine 分子名称: ADENINE, CHLORIDE ION, Serine/threonine-protein kinase Chk1 著者 Dokurno, P, Surgenor, A.E, Williamson, D.S. 登録日 2021-01-14 公開日 2021-07-07 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate. J.Med.Chem., 64, 2021
6PDJ	Tyrosine-protein kinase LCK bound to Compound 11 分子名称: 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, N-{4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl}-1-methyl-1H-indazole-3-carboxamide, NICKEL (II) ION, ... 著者 Critton, D.A. 登録日 2019-06-19 公開日 2019-10-09 最終更新日 2024-10-30 実験手法 X-RAY DIFFRACTION (1.81 Å) 主引用文献 Discovery of Pyridazinone and Pyrazolo[1,5-a]pyridine Inhibitors of C-Terminal Src Kinase. Acs Med.Chem.Lett., 10, 2019
7BKN	Crystal structure of CHK1 complex with adenine 分子名称: ADENINE, SULFATE ION, Serine/threonine-protein kinase Chk1 著者 Baker, L.M, Surgenor, A.E, Williamson, D.S. 登録日 2021-01-16 公開日 2021-07-07 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (2.74 Å) 主引用文献 Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate. J.Med.Chem., 64, 2021
5FE4	Crystal structure of human PCAF bromodomain in complex with fragment MB364 (fragment 5) 分子名称: 1,2-ETHANEDIOL, 2,3-dihydro-1,4-benzodioxine-5-carboxamide, Histone acetyltransferase KAT2B 著者 Chaikuad, A, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Knapp, S, Structural Genomics Consortium (SGC) 登録日 2015-12-16 公開日 2016-01-13 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (2.15 Å) 主引用文献 Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain. J.Med.Chem., 59, 2016
6FTW	Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-048 分子名称: 1,2-ETHANEDIOL, 3-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}prop-2-ynamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... 著者 Singh, A.K, Brown, D.G. 登録日 2018-02-24 公開日 2019-03-20 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (2.16 Å) 主引用文献 Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors. Bioorg.Med.Chem., 27, 2019
6GBL	Repertoires of functionally diverse enzymes through computational design at epistatic active-site positions 分子名称: 1,2-ETHANEDIOL, CACODYLATE ION, FORMIC ACID, ... 著者 Khersonsky, O, Lipsh, R, Avizemer, Z, Goldsmith, M, Ashani, Y, Leader, H, Dym, O, Rogotner, S, Trudeau, D, Tawfik, D.S, Fleishman, S.J. 登録日 2018-04-15 公開日 2018-10-24 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 Automated Design of Efficient and Functionally Diverse Enzyme Repertoires. Mol. Cell, 72, 2018
5ZJ6	Crystal structure of HCK kinase complexed with a pyrrolo-pyrimidine inhibitor 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine 分子名称: 7-[trans-4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Tyrosine-protein kinase HCK 著者 Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. 登録日 2018-03-19 公開日 2018-06-06 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (1.696 Å) 主引用文献 Phosphorylated and non-phosphorylated HCK kinase domains produced by cell-free protein expression. Protein Expr. Purif., 150, 2018
6CJH	Co-crystal structure of MNK2 in complex with an inhibitor 分子名称: 3-phenyl-5-(pyridin-4-yl)-1H-indazole, MAP kinase-interacting serine/threonine-protein kinase 2, ZINC ION 著者 Han, Q. 登録日 2018-02-26 公開日 2018-05-09 最終更新日 2024-10-23 実験手法 X-RAY DIFFRACTION (3.6 Å) 主引用文献 Structure-based Design of Pyridone-Aminal eFT508 Targeting Dysregulated Translation by Selective Mitogen-activated Protein Kinase Interacting Kinases 1 and 2 (MNK1/2) Inhibition. J. Med. Chem., 61, 2018
5FM4	Structure of the C-terminally extended domain My4 of human myomesin (space group P21) 分子名称: MYOMESIN-1 著者 Pernigo, S, Steiner, R.A. 登録日 2015-10-30 公開日 2016-11-23 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (2.8 Å) 主引用文献 Binding of Myomesin to Obscurin-Like-1 at the Muscle M-Band Provides a Strategy for Isoform-Specific Mechanical Protection. Structure, 25, 2017
4K8W	An arm-swapped dimer of the S. pyogenes pilin specific assembly factor SipA 分子名称: 1,2-ETHANEDIOL, ETHANOL, LepA 著者 Young, P.G, Kang, H.J, Baker, E.N. 登録日 2013-04-19 公開日 2013-06-26 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.67 Å) 主引用文献 An arm-swapped dimer of the Streptococcus pyogenes pilin specific assembly factor SipA. J.Struct.Biol., 183, 2013
5X3Y	Refined solution structure of musashi1 RBD2 分子名称: RNA-binding protein Musashi homolog 1 著者 Iwaoka, R, Nagata, T, Tsuda, K, Imai, T, Okano, H, Kobayashi, N, Katahira, M. 登録日 2017-02-09 公開日 2017-12-13 最終更新日 2024-05-01 実験手法 SOLUTION NMR 主引用文献 Structural Insight into the Recognition of r(UAG) by Musashi-1 RBD2, and Construction of a Model of Musashi-1 RBD1-2 Bound to the Minimum Target RNA Molecules, 22, 2017
5HVX	Full length Wild-Type Open-form Sodium Channel NavMs 分子名称: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DODECAETHYLENE GLYCOL, ... 著者 Sula, A, Booker, J.E, Naylor, C.E, Wallace, B.A. 登録日 2016-01-28 公開日 2017-03-01 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (2.45 Å) 主引用文献 The complete structure of an activated open sodium channel. Nat Commun, 8, 2017
5BX2	Crystal structure of Thermoanaerobacterium xylanolyticum GH116 beta-glucosidase with 2-deoxy-2-fluoroglucoside 分子名称: 1,2-ETHANEDIOL, 2-deoxy-2-fluoro-alpha-D-glucopyranose, CALCIUM ION, ... 著者 Charoenwattanasatien, R, Pengthaisong, S, Sansenya, S, Mutoh, R, Tanaka, H, Kurisu, G, Ketudat Cairns, J.R. 登録日 2015-06-08 公開日 2016-05-18 最終更新日 2024-11-06 実験手法 X-RAY DIFFRACTION (1.61 Å) 主引用文献 Bacterial beta-Glucosidase Reveals the Structural and Functional Basis of Genetic Defects in Human Glucocerebrosidase 2 (GBA2) Acs Chem.Biol., 11, 2016
7BGG	Crystal structure of the heterocyclic toxin methyltransferase from Mycobacterium tuberculosis 分子名称: S-ADENOSYL-L-HOMOCYSTEINE, SODIUM ION, heterocyclic toxin methyltransferase (Rv0560c) 著者 Denkhaus, L, Sartor, P, Einsle, O, Gerhardt, S, Fetzner, S. 登録日 2021-01-07 公開日 2021-09-22 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.04 Å) 主引用文献 Structural basis of O-methylation of (2-heptyl-)1-hydroxyquinolin-4(1H)-one and related compounds by the heterocyclic toxin methyltransferase Rv0560c of Mycobacterium tuberculosis. J.Struct.Biol., 213, 2021
150D	GUANINE.1,N6-ETHENOADENINE BASE-PAIRS IN THE CRYSTAL STRUCTURE OF D(CGCGAATT(EDA)GCG) 分子名称: DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(EDA)P*GP*CP*G)-3'), MAGNESIUM ION 著者 Leonard, G.A, McAuley-Hecht, K.E, Gibson, N.J, Brown, T, Watson, W.P, Hunter, W.N. 登録日 1993-12-02 公開日 1994-05-31 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (2.25 Å) 主引用文献 Guanine-1,N6-ethenoadenine base pairs in the crystal structure of d(CGCGAATT(epsilon dA)GCG). Biochemistry, 33, 1994
7WAM	Crystal structure of HaloTag complexed with VL1 分子名称: 3-[6-(2-azanylhydrazinyl)-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]-N-[2-(2-hexoxyethoxy)ethyl]propanamide, CHLORIDE ION, Haloalkane dehalogenase 著者 Pratyush, M, Kang, M, Lee, H, Lee, C, Rhee, H. 登録日 2021-12-14 公開日 2022-02-02 最終更新日 2023-11-29 実験手法 X-RAY DIFFRACTION (1.49 Å) 主引用文献 A chemical tool for blue light-inducible proximity photo-crosslinking in live cells. Chem Sci, 13, 2022
6GBJ	Repertoires of functionally diverse enzymes through computational design at epistatic active-site positions 分子名称: 1,2-ETHANEDIOL, FORMIC ACID, Parathion hydrolase, ... 著者 Khersonsky, O, Lipsh, R, Avizemer, Z, Goldsmith, M, Ashani, Y, Leader, H, Dym, O, Rogotner, S, Trudeau, D, Tawfik, D.S, Fleishman, S.J. 登録日 2018-04-15 公開日 2018-10-24 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (1.63 Å) 主引用文献 Automated Design of Efficient and Functionally Diverse Enzyme Repertoires. Mol. Cell, 72, 2018
5C05	Crystal Structure of Gamma-terpinene Synthase from Thymus vulgaris 分子名称: 1,2-ETHANEDIOL, Putative gamma-terpinene synthase 著者 Parthier, C.P, Rudolph, K, Muller, Y.A, Mueller-Uri, F. 登録日 2015-06-12 公開日 2016-01-13 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 Expression, crystallization and structure elucidation of gamma-terpinene synthase from Thymus vulgaris. Acta Crystallogr.,Sect.F, 72, 2016
6CQ4	TBK1 in Complex with Cyclohexyl Analog of Amlexanox 分子名称: 2-amino-7-(4,4-difluorocyclohexyl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid, Serine/threonine-protein kinase TBK1 著者 Beyett, T.S, Tesmer, J.J.G. 登録日 2018-03-14 公開日 2018-12-05 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (3.2 Å) 主引用文献 Design, synthesis, and biological activity of substituted 2-amino-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid derivatives as inhibitors of the inflammatory kinases TBK1 and IKK epsilon for the treatment of obesity. Bioorg. Med. Chem., 26, 2018
9GNQ	Microtubule-associated Kif5B IAK tail mutant bound to ADP 分子名称: ADENOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... 著者 Atherton, J, Chegkazi, M.S, Steiner, R.A. 登録日 2024-09-03 公開日 2024-11-20 最終更新日 2025-07-16 実験手法 ELECTRON MICROSCOPY (2.9 Å) 主引用文献 Microtubule association induces a Mg-free apo-like ADP pre-release conformation in kinesin-1 that is unaffected by its autoinhibitory tail. Nat Commun, 16, 2025

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