PDB: 246031 件ウェブページステータス検索Chemie searchBIRD

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6DQA	Linked KDM5A JMJ Domain Bound to Inhibitor N70 i.e.[2-((3-aminophenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid] 分子名称: 1,2-ETHANEDIOL, 2-{(R)-(3-aminophenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, GLYCEROL, ... 著者 Horton, J.R, Cheng, X. 登録日 2018-06-10 公開日 2018-11-21 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (1.888 Å) 主引用文献 Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J. Med. Chem., 61, 2018
6DQ8	LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR N49 i.e. 2-((2-chlorophenyl)(2-(1-methylpyrrolidin-2-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid 分子名称: 1,2-ETHANEDIOL, 2-[(R)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid, 2-[(S)-(2-chlorophenyl){2-[(2S)-1-methylpyrrolidin-2-yl]ethoxy}methyl]thieno[3,2-b]pyridine-7-carboxylic acid, ... 著者 Horton, J.R, Cheng, X. 登録日 2018-06-10 公開日 2018-11-21 最終更新日 2023-10-11 実験手法 X-RAY DIFFRACTION (1.46 Å) 主引用文献 Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J. Med. Chem., 61, 2018
6DQ9	Linked KDM5A JMJ Domain Bound to the Covalent Inhibitor N69 i.e. [2-((3-acrylamidophenyl)(2-(piperidin-1-yl)ethoxy)methyl)thieno[3,2-b]pyridine-7-carboxylic acid] 分子名称: 1,2-ETHANEDIOL, 2-{(R)-[3-(acryloylamino)phenyl][2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid, DIMETHYL SULFOXIDE, ... 著者 Horton, J.R, Cheng, X. 登録日 2018-06-10 公開日 2018-11-21 最終更新日 2024-11-06 実験手法 X-RAY DIFFRACTION (1.748 Å) 主引用文献 Structure-Based Engineering of Irreversible Inhibitors against Histone Lysine Demethylase KDM5A. J. Med. Chem., 61, 2018
3OUI	PHD2-R717 with 40787422 分子名称: ACETATE ION, DI(HYDROXYETHYL)ETHER, Egl nine homolog 1, ... 著者 Arakaki, T.L, Kim, H. 登録日 2010-09-14 公開日 2010-12-01 最終更新日 2024-10-30 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Benzimidazole-2-pyrazole HIF Prolyl 4-Hydroxylase Inhibitors as Oral Erythropoietin Secretagogues. ACS Med Chem Lett, 1, 2010
3OUJ	PHD2 with 2-Oxoglutarate 分子名称: 2-OXOGLUTARIC ACID, Egl nine homolog 1, FE (II) ION, ... 著者 Staker, B.L, Arakaki, T.L. 登録日 2010-09-14 公開日 2010-12-01 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Benzimidazole-2-pyrazole HIF Prolyl 4-Hydroxylase Inhibitors as Oral Erythropoietin Secretagogues. ACS Med Chem Lett, 1, 2010
6BH4	LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 5-(1-(tert-butyl)-1H-pyrazol-4-yl)-6-isopropyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (Compound N75/CPI-48) 分子名称: 1,2-ETHANEDIOL, 5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile, GLYCEROL, ... 著者 Horton, J.R, Cheng, X. 登録日 2017-10-29 公開日 2018-03-28 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (2.047 Å) 主引用文献 Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A. J. Med. Chem., 61, 2018
6JX9	Structure of Y17107 complexed HPPD 分子名称: 4-hydroxyphenylpyruvate dioxygenase, 5-[(~{Z})-(1,3-dimethyl-5-oxidanylidene-pyrazol-4-ylidene)-oxidanyl-methyl]-2-(phenylmethyl)isoindole-1,3-dione, COBALT (II) ION 著者 Lin, H.Y, Yang, G.F. 登録日 2019-04-22 公開日 2020-03-11 最終更新日 2024-11-13 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Pyrazole-Isoindoline-1,3-dione Hybrid: A Promising Scaffold for 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors. J.Agric.Food Chem., 67, 2019
1TCS	CRYSTAL STRUCTURE OF TRICHOSANTHIN-NADPH COMPLEX AT 1.7 ANGSTROMS RESOLUTION REVEALS ACTIVE-SITE ARCHITECTURE 分子名称: NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TRICHOSANTHIN 著者 Xiong, J.-P, Xia, Z.-X, Wang, Y. 登録日 1994-12-27 公開日 1995-07-10 最終更新日 2024-02-14 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Crystal structure of trichosanthin-NADPH complex at 1.7 A resolution reveals active-site architecture. Nat.Struct.Biol., 1, 1994
3R6W	paAzoR1 binding to nitrofurazone 分子名称: FLAVIN MONONUCLEOTIDE, FMN-dependent NADH-azoreductase 1, GLYCEROL, ... 著者 Ryan, A, Kaplan, K, Laurieri, N, Lowe, E, Sim, E. 登録日 2011-03-22 公開日 2011-08-24 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (2.085 Å) 主引用文献 Activation of nitrofurazone by azoreductases: multiple activities in one enzyme. Sci Rep, 1, 2011
4FIK	Human carbonic anhydrase II H64A complexed with thioxolone hydrolysis products 分子名称: 2,4-dihydroxybenzenesulfenic acid, 4,4'-disulfanediyldibenzene-1,3-diol, 4-MERCAPTOBENZENE-1,3-DIOL, ... 著者 Sippel, K.H, Genis, C, Govindasamy, L, Agbandje-McKenna, M, Tripp, B.C, McKenna, R. 登録日 2012-06-08 公開日 2012-06-27 最終更新日 2023-11-29 実験手法 X-RAY DIFFRACTION (1.2 Å) 主引用文献 Synchrotron Radiation Provides a Plausible Explanation for the Generation of a Free Radical Adduct of Thioxolone in Mutant Carbonic Anhydrase II. J Phys Chem Lett, 1, 2010
1ABO	CRYSTAL STRUCTURE OF THE COMPLEX OF THE ABL TYROSINE KINASE SH3 DOMAIN WITH 3BP-1 SYNTHETIC PEPTIDE 分子名称: 3BP-1 SYNTHETIC PEPTIDE, 10 RESIDUES, ABL TYROSINE KINASE, ... 著者 Musacchio, A, Wilmanns, M, Saraste, M. 登録日 1995-05-19 公開日 1995-10-15 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 High-resolution crystal structures of tyrosine kinase SH3 domains complexed with proline-rich peptides. Nat.Struct.Biol., 1, 1994
2I3H	Structure of an ML-IAP/XIAP chimera bound to a 4-mer peptide (AVPW) 分子名称: 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, AVPW peptide, ... 著者 Fairbrother, W.J, Franklin, M.C. 登録日 2006-08-18 公開日 2006-09-19 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (1.62 Å) 主引用文献 Design, synthesis, and biological activity of a potent Smac mimetic that sensitizes cancer cells to apoptosis by antagonizing IAPs. Acs Chem.Biol., 1, 2006
1EX9	CRYSTAL STRUCTURE OF THE PSEUDOMONAS AERUGINOSA LIPASE COMPLEXED WITH RC-(RP,SP)-1,2-DIOCTYLCARBAMOYL-GLYCERO-3-O-OCTYLPHOSPHONATE 分子名称: CALCIUM ION, LACTONIZING LIPASE, OCTYL-PHOSPHINIC ACID 1,2-BIS-OCTYLCARBAMOYLOXY-ETHYL ESTER 著者 Nardini, M, Lang, D.A, Liebeton, K, Jaeger, K.-E, Dijkstra, B.W. 登録日 2000-05-02 公開日 2000-10-18 最終更新日 2024-10-09 実験手法 X-RAY DIFFRACTION (2.54 Å) 主引用文献 Crystal structure of pseudomonas aeruginosa lipase in the open conformation. The prototype for family I.1 of bacterial lipases. J.Biol.Chem., 275, 2000
1EWF	THE 1.7 ANGSTROM CRYSTAL STRUCTURE OF BPI 分子名称: 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, BACTERICIDAL/PERMEABILITY-INCREASING PROTEIN 著者 Kleiger, G, Beamer, L.J, Grothe, R, Mallick, P, Eisenberg, D. 登録日 2000-04-25 公開日 2000-06-21 最終更新日 2024-10-30 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 The 1.7 A crystal structure of BPI: a study of how two dissimilar amino acid sequences can adopt the same fold. J.Mol.Biol., 299, 2000
1EFN	HIV-1 NEF PROTEIN IN COMPLEX WITH R96I MUTANT FYN SH3 DOMAIN 分子名称: FYN TYROSINE KINASE, HIV-1 NEF PROTEIN, TRIMETHYL LEAD ION 著者 Lee, C.-H, Kuriyan, J. 登録日 1996-06-29 公開日 1997-01-11 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 Crystal structure of the conserved core of HIV-1 Nef complexed with a Src family SH3 domain. Cell(Cambridge,Mass.), 85, 1996
1EX4	HIV-1 INTEGRASE CATALYTIC CORE AND C-TERMINAL DOMAIN 分子名称: 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, INTEGRASE 著者 Chen, J.C.-H, Krucinski, J, Miercke, L.J.W, Finer-Moore, J.S, Tang, A.H, Leavitt, A.D, Stroud, R.M. 登録日 2000-04-28 公開日 2000-06-07 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (2.8 Å) 主引用文献 Crystal structure of the HIV-1 integrase catalytic core and C-terminal domains: a model for viral DNA binding. Proc.Natl.Acad.Sci.USA, 97, 2000
4W84	Crystal structure of XEG5A, a GH5 xyloglucan-specific endo-beta-1,4-glucanase from ruminal metagenomic library, in the native form 分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MAGNESIUM ION, Xyloglucan-specific endo-beta-1,4-glucanase 著者 Santos, C.R, Cordeiro, R.L, Wong, D.W.S, Murakami, M.T. 登録日 2014-08-22 公開日 2015-03-11 最終更新日 2024-11-20 実験手法 X-RAY DIFFRACTION (1.79 Å) 主引用文献 Structural Basis for Xyloglucan Specificity and alpha-d-Xylp(1 6)-d-Glcp Recognition at the -1 Subsite within the GH5 Family. Biochemistry, 54, 2015
4UYD	N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH 1,3-dimethyl-2-oxo-2,3- dihydro-1H-1,3-benzodiazole-5-carboxamide 分子名称: 1,2-ETHANEDIOL, 1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide, BROMODOMAIN-CONTAINING PROTEIN 4, ... 著者 Chung, C, Bamborough, P, Demont, E. 登録日 2014-08-30 公開日 2014-09-17 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (1.37 Å) 主引用文献 1,3-Dimethyl Benzimidazolones are Potent, Selective Inhibitors of the Brpf1 Bromodomain. Acs Med.Chem.Lett., 5, 2014
4UYE	BROMODOMAIN OF HUMAN BRPF1 WITH N-1,3-dimethyl-2-oxo-6-(piperidin-1- yl)-2,3-dihydro-1H-1,3-benzodiazol-5-yl-2-methoxybenzamide 分子名称: 1,2-ETHANEDIOL, N-[1,3-dimethyl-2-oxo-6-(piperidin-1-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-2-methoxybenzamide, PEREGRIN 著者 Chung, C, Bamborough, P, Demont, E. 登録日 2014-08-30 公開日 2014-09-17 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 1,3-Dimethyl Benzimidazolones are Potent, Selective Inhibitors of the Brpf1 Bromodomain. Acs Med.Chem.Lett., 5, 2014
4V28	Structure of an E333Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with Man-Man-Methylumbelliferone 分子名称: 1,2-ETHANEDIOL, 7-hydroxy-4-methyl-2H-chromen-2-one, ACETATE ION, ... 著者 Hakki, Z, Bellmaine, S, Thompson, A.J, Speciale, G, Davies, G.J, Williams, S.J. 登録日 2014-10-07 公開日 2014-12-24 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.2 Å) 主引用文献 Structural and Kinetic Dissection of the Endo-Alpha-1,2-Mannanase Activity of Bacterial Gh99 Glycoside Hydrolases from Bacteroides Spp. Chemistry, 21, 2015
2VLA	Crystal structure of restriction endonuclease BpuJI recognition domain in complex with cognate DNA 分子名称: 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 5'-D(*GP*GP*TP*AP*CP*CP*CP*GP*TP*GP *GP*A)-3', 5'-D(*TP*CP*CP*AP*CP*GP*GP*GP*TP*AP *CP*C)-3', ... 著者 Sukackaite, R, Grazulis, S, Bochtler, M, Siksnys, V. 登録日 2008-01-11 公開日 2008-05-06 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (1.3 Å) 主引用文献 The Recognition Domain of the Bpuji Restriction Endonuclease in Complex with Cognate DNA at 1.3-A Resolution. J.Mol.Biol., 378, 2008
5WLO	a novel 13-ring macrocyclic HIV-1 protease inhibitors involving the P1'-P2' ligands 分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[(7E)-13-methoxy-1,1-dioxo-1,4,5,6,9,11-hexahydro-10,1lambda~6~,2-benzoxathiazacyclotridecin-2(3H)-yl]-1-phenylbutan-2-yl}carbamate, ACETATE ION, CHLORIDE ION, ... 著者 Wang, Y.-F, Agniswamy, J, Weber, I.T. 登録日 2017-07-27 公開日 2017-10-11 最終更新日 2023-10-04 実験手法 X-RAY DIFFRACTION (1.27 Å) 主引用文献 Design, synthesis, X-ray studies, and biological evaluation of novel macrocyclic HIV-1 protease inhibitors involving the P1'-P2' ligands. Bioorg. Med. Chem. Lett., 27, 2017
7MLS	X-ray crystal structure of human BRD4(D1) in complex with 2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine (compound 23) 分子名称: 1,2-ETHANEDIOL, 2-(2,5-dibromophenoxy)-6-[4-methyl-1-(piperidin-4-yl)-1H-1,2,3-triazol-5-yl]pyridine, Bromodomain-containing protein 4, ... 著者 Cui, H, Johnson, J.A, Zahid, H, Buchholz, C.R, Shi, K, Aihara, H, Pomerantz, W.C.K. 登録日 2021-04-28 公開日 2021-07-28 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.26 Å) 主引用文献 4-Methyl-1,2,3-Triazoles as N -Acetyl-Lysine Mimics Afford Potent BET Bromodomain Inhibitors with Improved Selectivity. J.Med.Chem., 64, 2021
7M3S	The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the alpha-and beta-site, sodium ion at the metal coordination site, and another F6F molecule at the enzyme beta-site at 1.55 Angstrom resolution. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring 分子名称: 1,2-ETHANEDIOL, 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE, CHLORIDE ION, ... 著者 Hilario, E, Dunn, M.F, Mueller, L.J. 登録日 2021-03-18 公開日 2021-09-22 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.55 Å) 主引用文献 The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the alpha-and beta-site, sodium ion at the metal coordination site, and another F6F molecule at the enzyme beta-site at 1.55 Angstrom resolution. One of the beta-Q114 rotamer conformations allows a hydrogen bond to form with the PLP oxygen at the position 3 in the ring. To be Published
7ME8	The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the beta-site, sodium ion at the metal coordination site and dual beta-Q114 rotamer conformation at 1.60 Angstrom resolution 分子名称: 1,2-ETHANEDIOL, 2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE, DI(HYDROXYETHYL)ETHER, ... 著者 Hilario, E, Dunn, M.F, Mueller, L.J. 登録日 2021-04-06 公開日 2021-10-13 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor at the beta-site, sodium ion at the metal coordination site and dual beta-Q114 rotamer conformation at 1.60 Angstrom resolution. To be Published

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