PDB: 10604 件ウェブページステータス検索Chemie searchBIRD

---

4W52	T4 Lysozyme L99A with Benzene Bound 分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, BENZENE, Endolysin 著者 Merski, M, Shoichet, B.K, Eidam, O, Fischer, M. 登録日 2014-08-16 公開日 2015-04-01 最終更新日 2023-09-27 実験手法 X-RAY DIFFRACTION (1.5001 Å) 主引用文献 Homologous ligands accommodated by discrete conformations of a buried cavity. Proc.Natl.Acad.Sci.USA, 112, 2015
5IZU	A new binding site outside the canonical PDZ domain determines the specific interaction between Shank and SAPAP and their function 分子名称: SH3 and multiple ankyrin repeat domains protein 3, peptide from Disks large-associated protein 3 著者 Shang, Y, Zeng, M, Zhang, M. 登録日 2016-03-26 公開日 2016-05-18 最終更新日 2023-11-08 実験手法 X-RAY DIFFRACTION (2.494 Å) 主引用文献 A binding site outside the canonical PDZ domain determines the specific interaction between Shank and SAPAP and their function Proc.Natl.Acad.Sci.USA, 113, 2016
4V4E	Crystal Structure of Pyrogallol-Phloroglucinol Transhydroxylase from Pelobacter acidigallici complexed with inhibitor 1,2,4,5-tetrahydroxy-benzene 分子名称: 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, BENZENE-1,2,4,5-TETROL, CALCIUM ION, ... 著者 Messerschmidt, A, Niessen, H, Abt, D, Einsle, O, Schink, B, Kroneck, P.M.H. 登録日 2004-06-02 公開日 2014-07-09 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Crystal structure of pyrogallol-phloroglucinol transhydroxylase, an Mo enzyme capable of intermolecular hydroxyl transfer between phenols PROC.NATL.ACAD.SCI.USA, 101, 2004
7ORP	crystal structure of human carbonic anhydrase II in complex with 4-((2-hydroxy-3-((3,4,5-trimethoxyphenyl)tellanyl)propyl)selanyl)benzenesulfonamide 分子名称: 4-[(2R)-2-oxidanyl-3-(3,4,5-trimethylphenyl)tellanyl-propyl]selanylbenzenesulfonamide, 4-[(2S)-2-oxidanyl-3-(3,4,5-trimethoxyphenyl)tellanyl-propyl]selanylbenzenesulfonamide, Carbonic anhydrase 2, ... 著者 Angeli, A, Ferraroni, M. 登録日 2021-06-06 公開日 2022-06-22 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (1.43 Å) 主引用文献 Chalcogenides-incorporating carbonic anhydrase inhibitors concomitantly reverted oxaliplatin-induced neuropathy and enhanced antiproliferative action. Eur.J.Med.Chem., 225, 2021
7ORQ	crystal structure of human carbonic anhydrase II in complex with 4-((3-(butylselanyl)-2-hydroxypropyl)selanyl)benzenesulfonamide 分子名称: 4-[(2R)-3-butylselanyl-2-oxidanyl-propyl]selanylbenzenesulfonamide, 4-[(2S)-3-butylselanyl-2-oxidanyl-propyl]selanylbenzenesulfonamide, Carbonic anhydrase 2, ... 著者 Angeli, A, Ferraroni, M. 登録日 2021-06-06 公開日 2022-06-22 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (1.43 Å) 主引用文献 Chalcogenides-incorporating carbonic anhydrase inhibitors concomitantly reverted oxaliplatin-induced neuropathy and enhanced antiproliferative action. Eur.J.Med.Chem., 225, 2021
7KH6	1.45 Angstrom resolution internal aldimine crystal structure of the beta-Q114A mutant of TryptophanSynthase in complex with N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site and cesium ion at the metal coordination site 分子名称: 1,2-ETHANEDIOL, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, CESIUM ION, ... 著者 Hilario, E, Dunn, M.F, Mueller, L.J. 登録日 2020-10-20 公開日 2021-10-27 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.45 Å) 主引用文献 1.45 Angstrom resolution internal aldimine crystal structure of the beta-Q114A mutant of Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site and cesium ion at the metal coordination site. To be Published
7KI7	The external aldimine crystal structure of the beta-K167T mutant Tryptophan Synthase at 1.75 Angstrom resolution in complex with N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site and cesium ion at the metal coordination site 分子名称: (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine, 1,2-ETHANEDIOL, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, ... 著者 Hilario, E, Dunn, M.F, Mueller, L.J. 登録日 2020-10-23 公開日 2021-10-27 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.75 Å) 主引用文献 The external aldimine crystal structure of the beta-K167T mutant Tryptophan Synthase at 1.75 Angstrom resolution in complex with N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site and cesium ion at the metal coordination site. To be Published
7KQF	The internal aldimine form of the wild-type Tryptophan Synthase from Salmonella in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site and cesium ion at the metal coordination site at 1.47 Angstrom resolution 分子名称: 1,2-ETHANEDIOL, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, CESIUM ION, ... 著者 Hilario, E, Dunn, M.F, Mueller, L.J. 登録日 2020-11-15 公開日 2021-11-24 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.47 Å) 主引用文献 The internal aldimine form of the wild-type Tryptophan Synthase from Salmonella in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site and cesium ion at the metal coordination site at 1.47 Angstrom resolution. To be Published
7KXC	The aminoacrylate form of the wild-type Salmonella typhimurium Tryptophan Synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, sodium ion at the metal coordination site and benzimidazole (BZI) at the enzyme beta-site at 1.30 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)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, ... 著者 Hilario, E, Dunn, M.F, Mueller, L.J. 登録日 2020-12-03 公開日 2021-12-15 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.51 Å) 主引用文献 The aminoacrylate form of the wild-type Salmonella typhimurium Tryptophan Synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, sodium ion at the metal coordination site and benzimidazole (BZI) at the enzyme beta-site at 1.30 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
7KWV	The aminoacrylate form of the wild-type Salmonella typhimurium Tryptophan Synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site and cesium ion at the metal coordination site at 1.30 Angstrom resolution 分子名称: 1,2-ETHANEDIOL, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, ... 著者 Hilario, E, Dunn, M.F, Mueller, L.J. 登録日 2020-12-02 公開日 2021-12-15 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.3 Å) 主引用文献 The aminoacrylate form of the wild-type Salmonella typhimurium Tryptophan Synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site and cesium ion at the metal coordination site at 1.30 Angstrom resolution. To be Published
7KYT	The aminoacrylate form of the wild-type Salmonella typhimurium Tryptophan Synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, cesium ion at the metal coordination site and benzimidazole (BZI) at the enzyme beta-site at 1.35 Angstrom resolution 分子名称: 1,2-ETHANEDIOL, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, ... 著者 Hilario, E, Dunn, M.F, Mueller, L.J. 登録日 2020-12-08 公開日 2021-12-22 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.35 Å) 主引用文献 The aminoacrylate form of the wild-type Salmonella typhimurium Tryptophan Synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, cesium ion at the metal coordination site and benzimidazole (BZI) at the enzyme beta-site at 1.35 Angstrom resolution. To be Published
7L03	The aminoacrylate form of the wild-type Salmonella typhimurium Tryptophan Synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site and sodium ion at the metal coordination site at 1.60 Angstrom resolution. Three water molecules are close to the amynoacrylate at the enzyme beta-site 分子名称: 1,2-ETHANEDIOL, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, ... 著者 Hilario, E, Dunn, M.F, Mueller, L.J. 登録日 2020-12-11 公開日 2021-12-22 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 The aminoacrylate form of the wild-type Salmonella typhimurium Tryptophan Synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site and sodium ion at the metal coordination site at 1.60 Angstrom resolution. Three water molecules are close to the amynoacrylate at the enzyme beta-site. To be Published
7LKL	The internal aldimine form of the wild-type Salmonella typhimurium Tryptophan Synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, cesium ion at the metal coordination site and the product L-tryptophan at the enzyme beta-site at 1.05 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)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, CESIUM ION, ... 著者 Hilario, E, Dunn, M.F, Mueller, L.J. 登録日 2021-02-02 公開日 2022-02-02 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.05 Å) 主引用文献 The internal aldimine form of the wild-type Salmonella typhimurium Tryptophan Synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, cesium ion at the metal coordination site and the product L-tryptophan at the enzyme beta-site at 1.05 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
7LGX	The aminoacrylate form of mutant beta-K167T Salmonella typhimurium Tryptophan Synthase in complex with with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, benzimidazole (BZI) at the enzyme beta site and cesium ion at the metal coordination site at 1.80 Angstrom resolution 分子名称: 1,2-ETHANEDIOL, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, ... 著者 Hilario, E, Dunn, M.F, Mueller, L.J. 登録日 2021-01-21 公開日 2022-01-26 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 The aminoacrylate form of mutant beta-K167T Salmonella typhimurium Tryptophan Synthase in complex with with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, benzimidazole (BZI) at the enzyme beta site and cesium ion at the metal coordination site at 1.80 Angstrom resolution. To be Published
7LTP	The internal aldimine form of the wild-type Salmonella typhimurium Tryptophan Synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, cesium ion at the metal coordination site and the product L-tryptophan at the enzyme beta-site at 1.47 Angstrom resolution 分子名称: 1,2-ETHANEDIOL, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, BICINE, ... 著者 Hilario, E, Dunn, M.F, Mueller, L.J. 登録日 2021-02-19 公開日 2022-02-23 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.47 Å) 主引用文献 The internal aldimine form of the wild-type Salmonella typhimurium Tryptophan Synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site, cesium ion at the metal coordination site and the product L-tryptophan at the enzyme beta-site at 1.47 Angstrom resolution. To be Published
7LVX	The internal aldimine form of the wild-type Salmonella Typhimurium Tryptophan Synthase in complex with N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site and cesium ion at the metal coordination site at 1.55 Angstrom resolution 分子名称: 1,2-ETHANEDIOL, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, CESIUM ION, ... 著者 Hilario, E, Dunn, M.F, Mueller, L.J. 登録日 2021-02-26 公開日 2022-03-02 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'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the enzyme alpha-site and cesium ion at the metal coordination site at 1.55 Angstrom resolution. To be Published
7LUJ	Burkholderia pseudomallei Disulfide bond forming protein A (DsbA) liganded with fragment 4-methoxy-N-phenylbenzenesulfonamide 分子名称: 4-methoxy-~{N}-phenyl-benzenesulfonamide, SULFATE ION, Thiol:disulfide interchange protein 著者 Petit, G.A, Martin, J.L, McMahon, R.M. 登録日 2021-02-22 公開日 2022-01-05 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.31 Å) 主引用文献 Identification and characterization of two drug-like fragments that bind to the same cryptic binding pocket of Burkholderia pseudomallei DsbA. Acta Crystallogr D Struct Biol, 78, 2022
5IPZ	Crystal structure of human carbonic anhydrase isozyme IV with 5-(2-amino-1,3-thiazol-4-yl)-2-chlorobenzenesulfonamide 分子名称: 5-(2-amino-1,3-thiazol-4-yl)-2-chlorobenzene-1-sulfonamide, Carbonic anhydrase 4, ZINC ION 著者 Smirnov, A, Manakova, E, Grazulis, S. 登録日 2016-03-10 公開日 2017-03-29 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Intrinsic thermodynamics of high affinity inhibitor binding to recombinant human carbonic anhydrase IV. Eur. Biophys. J., 47, 2018
1IEI	CRYSTAL STRUCTURE OF HUMAN ALDOSE REDUCTASE COMPLEXED WITH THE INHIBITOR ZENARESTAT. 分子名称: ALDOSE REDUCTASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [3-(4-BROMO-2-FLUORO-BENZYL)-7-CHLORO-2,4-DIOXO-3,4-DIHYDRO-2H-QUINAZOLIN-1-YL]-ACETIC ACID 著者 Kinoshita, T, Miyake, H, Fujii, T, Takakura, S, Goto, T. 登録日 2001-04-09 公開日 2002-04-10 最終更新日 2024-03-13 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 The structure of human recombinant aldose reductase complexed with the potent inhibitor zenarestat. Acta Crystallogr.,Sect.D, 58, 2002
7Q9N	Transthyretin complexed with (E)-4-(2-(naphthalen-2-yl)vinyl)benzene-1,2-diol 分子名称: 4-[(~{E})-2-naphthalen-2-ylethenyl]benzene-1,2-diol, Transthyretin 著者 Derbyshire, D.J, Hammarstrom, P, von Castelmur, E, Begum, A. 登録日 2021-11-12 公開日 2022-11-23 最終更新日 2024-05-01 実験手法 X-RAY DIFFRACTION (1.45 Å) 主引用文献 Transthyretin Binding Mode Dichotomy of Fluorescent trans -Stilbene Ligands. Acs Chem Neurosci, 14, 2023
4RUX	Crystal structure of human Carbonic Anhydrase II in complex with 4-(allyloxy)benzenesulfonamide 分子名称: 4-(allyloxy)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ... 著者 Pinard, M.A, Mckenna, R. 登録日 2014-11-23 公開日 2015-04-22 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.14 Å) 主引用文献 A class of sulfonamide carbonic anhydrase inhibitors with neuropathic pain modulating effects. Bioorg.Med.Chem., 23, 2015
5FSD	1.75 A resolution 2,5-dihydroxybenzensulfonate inhibited Sporosarcina pasteurii urease 分子名称: 1,2-ETHANEDIOL, 2,5-dihydroxybenzenesulfonic acid, HYDROXIDE ION, ... 著者 Mazzei, L, Cianci, M, Musiani, F, Ciurli, S. 登録日 2016-01-04 公開日 2016-03-23 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.75 Å) 主引用文献 Inactivation of Urease by 1,4-Benzoquinone: Chemistry at the Protein Surface. Dalton Trans, 45, 2016
7NC4	Crystal structure of human carbonic anhydrase VII (hCA VII) in complex with a 4-(4-aroylpiperazine-1-carbonyl)benzenesulfonamide derivative. 分子名称: 4-[4-(2-chlorophenyl)carbonylpiperazin-1-yl]carbonylbenzenesulfonamide, Carbonic anhydrase 7, GLYCEROL, ... 著者 Di Fiore, A, De Simone, G. 登録日 2021-01-28 公開日 2021-07-14 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 Design, synthesis and biochemical evaluation of novel carbonic anhydrase inhibitors triggered by structural knowledge on hCA VII. Bioorg.Med.Chem., 44, 2021
6T4O	Human Carbonic anhydrase II bound by 3,5-dimethylbenzenesulfonamide 分子名称: 3,5-dimethylbenzenesulfonamide, BICINE, DIMETHYL SULFOXIDE, ... 著者 Smirnov, A, Manakova, E, Grazulis, S. 登録日 2019-10-14 公開日 2020-10-14 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.133 Å) 主引用文献 Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle. Biophys.J., 119, 2020
6T4N	Human Carbonic anhydrase II bound by 2,4,6-trimethylbenzenesulfonamide 分子名称: 2,4,6-trimethylbenzenesulfonamide, 2-piperazin-1-ylethanol, BICINE, ... 著者 Smirnov, A, Manakova, E, Grazulis, S. 登録日 2019-10-14 公開日 2020-10-14 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.4 Å) 主引用文献 Isoform-Selective Enzyme Inhibitors by Exploring Pocket Size According to the Lock-and-Key Principle. Biophys.J., 119, 2020

<13141516171819202122232425262728>