PDB: 37044 件ウェブページステータス検索Chemie searchBIRD

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4XX3	Renin in complex with (S)-1-(3-(benzylcarbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide, Renin 著者 Orth, P. 登録日 2015-01-29 公開日 2015-02-18 最終更新日 2023-09-27 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 Iminopyrimidinones: a novel pharmacophore for the development of orally active renin inhibitors. Bioorg. Med. Chem. Lett., 25, 2015
6ERV	Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp013 分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor 著者 Mueller, J.M, Heine, A, Klebe, G. 登録日 2017-10-19 公開日 2018-10-31 最終更新日 2019-05-15 実験手法 X-RAY DIFFRACTION (2.06 Å) 主引用文献 Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage Acs Omega, 2019
6ERT	Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp193 and RKp117 分子名称: [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor 著者 Mueller, J.M, Heine, A, Klebe, G. 登録日 2017-10-19 公開日 2018-10-31 最終更新日 2019-10-30 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage Acs Omega, 2019
6ES2	Structure of CDX2-DNA(CAA) 分子名称: DNA (5'-D(P*GP*GP*AP*GP*GP*CP*AP*AP*TP*AP*AP*AP*AP*CP*AP*CP*AP*A)-3'), DNA (5'-D(P*TP*TP*GP*TP*GP*TP*TP*TP*TP*AP*TP*TP*GP*CP*CP*TP*CP*C)-3'), Homeobox protein CDX-2 著者 Morgunova, E, Yin, Y, Jolma, A, Popov, A, Taipale, J. 登録日 2017-10-19 公開日 2018-03-21 最終更新日 2024-01-17 実験手法 X-RAY DIFFRACTION (2.95 Å) 主引用文献 Two distinct DNA sequences recognized by transcription factors represent enthalpy and entropy optima. Elife, 7, 2018
6S1V	Crystal structure of dimeric M-PMV protease D26N mutant in complex with inhibitor 分子名称: Gag-Pro-Pol polyprotein, PRO-0A1-VAL-PSA-ALA-MET-THR 著者 Wosicki, S, Gilski, M, Jaskolski, M, Zabranska, H, Pichova, I. 登録日 2019-06-19 公開日 2019-10-16 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.64 Å) 主引用文献 Comparison of a retroviral protease in monomeric and dimeric states. Acta Crystallogr D Struct Biol, 75, 2019
5U94	Crystal structure of the Mycobacterium tuberculosis PASTA kinase PknB in complex with the potential theraputic kinase inhibitor GSK690693. 分子名称: 4-{2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-piperidin-3-ylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl}-2-methylbut-3 -yn-2-ol, GLYCEROL, MAGNESIUM ION, ... 著者 Wlodarchak, N, Satyshur, K, Striker, R. 登録日 2016-12-15 公開日 2017-12-20 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 In Silico Screen and Structural Analysis Identifies Bacterial Kinase Inhibitors which Act with beta-Lactams To Inhibit Mycobacterial Growth. Mol. Pharm., 15, 2018
5U7Q	Identification of A New Class of Potent Cdc7 Inhibitors Designed by Putative Pharmacophore Model: Synthesis and Biological Evaluation of 2,3-Dihydrothieno[3,2-d]pyrimidin-4(1H)-ones 分子名称: Rho-associated protein kinase 2 著者 Hoffman, I.D. 登録日 2016-12-12 公開日 2017-03-29 最終更新日 2024-03-06 実験手法 X-RAY DIFFRACTION (3.15 Å) 主引用文献 Identification of a new class of potent Cdc7 inhibitors designed by putative pharmacophore model: Synthesis and biological evaluation of 2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-ones. Bioorg. Med. Chem., 25, 2017
7R1Q	X-ray structure of the adduct formed upon reaction of the gold(I) N-heterocyclic carbene complex Au2 with lysozyme 分子名称: DIMETHYL SULFOXIDE, GOLD ION, Lysozyme 著者 Merlino, A, Ferraro, G. 登録日 2022-02-03 公開日 2022-07-13 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.1 Å) 主引用文献 Halo complexes of gold(I) containing glycoconjugate carbene ligands: synthesis, characterization, cytotoxicity and interaction with proteins and DNA model systems. Dalton Trans, 51, 2022
6E6C	HRAS G13D bound to GppNHp (H13GNP) 分子名称: CALCIUM ION, GTPase HRas, MAGNESIUM ION, ... 著者 Johnson, C.W, Mattos, C. 登録日 2018-07-24 公開日 2019-07-31 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Isoform-Specific Destabilization of the Active Site Reveals a Molecular Mechanism of Intrinsic Activation of KRas G13D. Cell Rep, 28, 2019
6EAU	Crystallographic structure of the octapeptide derived from the BTCI inhibitor bound to beta-trypsin in space group P 21 21 21. 分子名称: CALCIUM ION, CYS-THR-LYS-SER-ILE-PRO-PRO-CYS, Cationic trypsin, ... 著者 Fernandes, J.C, Valadares, N.F, Freitas, S.M, Barbosa, J.A.R.G. 登録日 2018-08-03 公開日 2019-08-07 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (1.18 Å) 主引用文献 Crystallographic structure of the octapeptide derived from the BTCI inhibitor bound to beta-trypsin in space group P 21 21 21. To Be Published
6E6H	NRAS G13D bound to GppNHp (N13GNP) 分子名称: GTPase NRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER 著者 Johnson, C.W, Mattos, C. 登録日 2018-07-24 公開日 2019-07-31 最終更新日 2024-03-13 実験手法 X-RAY DIFFRACTION (1.99 Å) 主引用文献 Isoform-Specific Destabilization of the Active Site Reveals a Molecular Mechanism of Intrinsic Activation of KRas G13D. Cell Rep, 28, 2019
4XXS	Crystal structure of BACE1 with a pyrazole-substituted tetrahydropyran thioamidine 分子名称: (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... 著者 Parris, K.D, Pandit, J. 登録日 2015-01-30 公開日 2015-04-01 最終更新日 2015-04-22 実験手法 X-RAY DIFFRACTION (1.86 Å) 主引用文献 Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors. J.Med.Chem., 58, 2015
6E6L	Crystal structure of the holo retinal-bound domain-swapped dimer Q108K:K40L:T51F:Y60A mutant of human cellular retinol binding protein II 分子名称: ACETATE ION, RETINAL, Retinol-binding protein 2 著者 Ghanbarpour, A, Geiger, J. 登録日 2018-07-25 公開日 2019-10-16 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (2.08 Å) 主引用文献 Engineering the hCRBPII Domain-Swapped Dimer into a New Class of Protein Switches. J.Am.Chem.Soc., 141, 2019
7R1P	X-ray structure of the adduct formed upon reaction of the gold(I) N-heterocyclic carbene complex Au1 with RNase A 分子名称: GOLD ION, Ribonuclease pancreatic, SULFATE ION 著者 Merlino, A, Ferraro, G. 登録日 2022-02-03 公開日 2022-07-13 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.42 Å) 主引用文献 Halo complexes of gold(I) containing glycoconjugate carbene ligands: synthesis, characterization, cytotoxicity and interaction with proteins and DNA model systems. Dalton Trans, 51, 2022
6S11	Crystal Structure of DYRK1A with small molecule inhibitor 分子名称: 6-pyridin-4-yl-3-[3-(trifluoromethyloxy)phenyl]imidazo[1,2-b]pyridazine, CHLORIDE ION, Dual specificity tyrosine-phosphorylation-regulated kinase 1A 著者 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. 登録日 2019-06-18 公開日 2019-06-26 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (2.445 Å) 主引用文献 Kinase Scaffold Repurposing in the Public Domain To be published
6S14	Crystal Structure of DYRK1A with small molecule inhibitor 分子名称: Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ~{N}-cyclopropyl-~{N}-methyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine 著者 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. 登録日 2019-06-18 公開日 2019-06-26 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Kinase Scaffold Repurposing in the Public Domain To be published
7RCU	Synthetic Max homodimer mimic in complex with DNA 分子名称: 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE, 2-(2,5-dioxopyrrolidin-1-yl)acetamide, ACETAMIDE, ... 著者 Speltz, T, Qiao, Z, Shangguan, S, Fanning, S, Greene, J, Moellering, R. 登録日 2021-07-08 公開日 2022-09-14 最終更新日 2024-05-29 実験手法 X-RAY DIFFRACTION (2.69 Å) 主引用文献 Targeting MYC with modular synthetic transcriptional repressors derived from bHLH DNA-binding domains. Nat.Biotechnol., 41, 2023
6S17	Crystal Structure of DYRK1A with small molecule inhibitor 分子名称: 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... 著者 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. 登録日 2019-06-18 公開日 2019-06-26 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.1 Å) 主引用文献 Kinase Scaffold Repurposing in the Public Domain To be published
5UB8	Crystal structure of YPT31, a Rab family GTPase from Candida albicans, in complex with GDP and Zn(II) 分子名称: GUANOSINE-5'-DIPHOSPHATE, Likely rab family GTP-binding protein, ZINC ION 著者 Stogios, P.J, Skarina, T, Di Leo, R, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) 登録日 2016-12-20 公開日 2017-01-11 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (2.35 Å) 主引用文献 Crystal structure of YPT31, a Rab family GTPase from Candida albicans, in complex with GDP and Zn(II) To Be Published
6S4C	Crystal Structure of the vWFA2 subdomain of type VII collagen 分子名称: Collagen alpha-1(VII) chain, MAGNESIUM ION, PHOSPHATE ION, ... 著者 Gebauer, J.M, Flachsenberg, F, Baumann, U, Seeger, K. 登録日 2019-06-27 公開日 2020-02-19 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Structural and biophysical characterization of the type VII collagen vWFA2 subdomain leads to identification of two binding sites. Febs Open Bio, 10, 2020
6S1H	Crystal Structure of DYRK1A with small molecule inhibitor 分子名称: 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, ... 著者 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. 登録日 2019-06-18 公開日 2019-06-26 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 Kinase Scaffold Repurposing in the Public Domain To be published
7QZP	Identification and characterization of an RRM-containing, ELAV-like, RNA binding protein in Acinetobacter Baumannii 分子名称: Hypothetical RNA binding protein from Acinetobacter baumannii 著者 Ciani, C, Perez-Rafols, A, Bonomo, I, Micaelli, M, Esposito, A, Zucal, C, Belli, R, D'Agostino, V.G, Bianconi, I, Calderone, V, Cerofolini, L, Fragai, M, Provenzani, A. 登録日 2022-01-31 公開日 2022-07-13 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 Identification and Characterization of an RRM-Containing, RNA Binding Protein in Acinetobacter baumannii . Biomolecules, 12, 2022
4NIV	Crystal structure of trypsiligase (K60E/N143H/Y151H/D189K trypsin) trigonal form 分子名称: CALCIUM ION, Cationic trypsin, GLYCEROL 著者 Schoepfel, M, Parthier, C, Stubbs, M.T. 登録日 2013-11-08 公開日 2014-02-19 最終更新日 2014-03-19 実験手法 X-RAY DIFFRACTION (1 Å) 主引用文献 N-terminal protein modification by substrate-activated reverse proteolysis. Angew.Chem.Int.Ed.Engl., 53, 2014
4NFN	Human tau tubulin kinase 1 (TTBK1) complexed with 3-({5-[(4-amino-4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-bromophenol 分子名称: 3-({5-[(4-amino-4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-bromophenol, SULFATE ION, Tau-tubulin kinase 1 著者 Sheriff, S. 登録日 2013-10-31 公開日 2014-02-05 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.42 Å) 主引用文献 The structure of human tau-tubulin kinase 1 both in the apo form and in complex with an inhibitor. Acta Crystallogr F Struct Biol Commun, 70, 2014
5UDA	Crystal structure of CYP2B6 (Y226H/K262R) in complex with a monoterpene bornane 分子名称: 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, CAMPHANE, Cytochrome P450 2B6, ... 著者 Shah, M.B, Halpert, J.R. 登録日 2016-12-24 公開日 2017-04-12 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (1.93 Å) 主引用文献 Halogen-pi Interactions in the Cytochrome P450 Active Site: Structural Insights into Human CYP2B6 Substrate Selectivity. ACS Chem. Biol., 12, 2017

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