4KNN
 
 | | Crystal structure of human carbonic anhydrase isozyme XIII with 2-Chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide | | 分子名称: | 1,2-ETHANEDIOL, 2-chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide, ACETIC ACID, ... | | 著者 | Smirnov, A, Manakova, E, Grazulis, S. | | 登録日 | 2013-05-10 | | 公開日 | 2013-11-06 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.404 Å) | | 主引用文献 | Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII
Bioorg.Med.Chem., 21, 2013
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4KP5
 | | Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with 2-Chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide | | 分子名称: | 1,2-ETHANEDIOL, 2-chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide, Carbonic anhydrase 12, ... | | 著者 | Smirnov, A, Manakova, E, Grazulis, S. | | 登録日 | 2013-05-13 | | 公開日 | 2013-11-06 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII
Bioorg.Med.Chem., 21, 2013
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4KNJ
 | | Crystal structure of human carbonic anhydrase isozyme II with 2-Chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide, Carbonic anhydrase 2, ... | | 著者 | Smirnov, A, Manakova, E, Grazulis, S. | | 登録日 | 2013-05-10 | | 公開日 | 2013-11-06 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII
Bioorg.Med.Chem., 21, 2013
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4KNM
 | | Crystal structure of human carbonic anhydrase isozyme XIII with 2-Chloro-4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide | | 分子名称: | 2-chloro-4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide, Carbonic anhydrase 13, TRIETHYLENE GLYCOL, ... | | 著者 | Smirnov, A, Manakova, E, Grazulis, S. | | 登録日 | 2013-05-10 | | 公開日 | 2013-11-06 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Benzenesulfonamides with pyrimidine moiety as inhibitors of human carbonic anhydrases I, II, VI, VII, XII, and XIII
Bioorg.Med.Chem., 21, 2013
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4LHI
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2XNU
 | | Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors | | 分子名称: | 2-(2-(4-PHENYLPIPERIDIN-1-YL)ETHYL)-1H-INDOLE, SOLUBLE ACETYLCHOLINE RECEPTOR | | 著者 | Rucktooa, P, Akdemir, A, deEsch, I, Sixma, T.K. | | 登録日 | 2010-08-06 | | 公開日 | 2011-08-24 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Acetylcholine Binding Protein (Achbp) as Template for Hierarchical in Silico Screening Procedures to Identify Structurally Novel Ligands for the Nicotinic Receptors.
Bioorg.Med.Chem., 19, 2011
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7Q4I
 | | Crystal structure of DmC1GalT1 in complex with UDP-Mn2+ and the APD-TGalNAc-RP | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-alpha-D-galactopyranose, Glycoprotein-N-acetylgalactosamine 3-beta-galactosyltransferase 1, ... | | 著者 | Gonzalez-Ramirez, A.M, Coelho, H, Companon, I, Grosso, A.S, Yang, Z, Narimatsu, Y, Clausen, H, Marcelo, F, Corzana, F, Hurtado-Guerrero, R. | | 登録日 | 2021-10-31 | | 公開日 | 2022-04-13 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Structural basis for the synthesis of the core 1 structure by C1GalT1.
Nat Commun, 13, 2022
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7YX8
 | | Crystal structure of the AM0627 (E326A) inactive mutant in complex with PSGL-1-like bis-T glycopeptide and Zn2+ | | 分子名称: | GLYCEROL, PSGL-1-like bis-T glycopeptide, Peptidase M60 domain-containing protein, ... | | 著者 | Taleb, V, Liao, Q, Narimatsu, Y, Garcia-Garcia, A, Companon, I, Borges, R.J, Gonzalez-Ramirez, A.M, Corzana, F, Clausen, H, Rovira, C, Hurtado-Guerrero, R. | | 登録日 | 2022-02-15 | | 公開日 | 2022-07-20 | | 最終更新日 | 2022-08-10 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Structural and mechanistic insights into the cleavage of clustered O-glycan patches-containing glycoproteins by mucinases of the human gut.
Nat Commun, 13, 2022
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5UK6
 | | Structure of Anabaena Sensory Rhodopsin Determined by Solid State NMR Spectroscopy and DEER | | 分子名称: | Bacteriorhodopsin | | 著者 | Milikisiyants, S, Wang, S, Munro, R.A, Donohue, M, Ward, M.E, Brown, L.S, Smirnova, T.I, Ladizhansky, V, Smirnov, A.I. | | 登録日 | 2017-01-20 | | 公開日 | 2017-05-31 | | 最終更新日 | 2020-01-08 | | 実験手法 | SOLID-STATE NMR | | 主引用文献 | Oligomeric Structure of Anabaena Sensory Rhodopsin in a Lipid Bilayer Environment by Combining Solid-State NMR and Long-range DEER Constraints.
J. Mol. Biol., 429, 2017
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8FEC
 | | Structure of J-PKAc chimera complexed with Aplithianine derivative | | 分子名称: | 6-[(6P)-6-(4-bromo-1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7H-purine, DnaJ homolog subfamily B member 1,cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | 著者 | Du, L, Wilson, B.A.P, Li, N, Martinez Fiesco, J.A, Dalilian, M, Wang, D, Smith, E.A, Wamiru, A, Goncharova, E.I, Zhang, P, O'Keefe, B.R. | | 登録日 | 2022-12-06 | | 公開日 | 2023-10-18 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Discovery and Synthesis of a Naturally Derived Protein Kinase Inhibitor that Selectively Inhibits Distinct Classes of Serine/Threonine Kinases.
J.Nat.Prod., 86, 2023
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8FE2
 | | Structure of J-PKAc chimera complexed with Aplithianine A | | 分子名称: | 6-[(6M)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-9H-purine, DnaJ homolog subfamily B member 1, cAMP-dependent protein kinase catalytic subunit alpha, ... | | 著者 | Du, L, Wilson, B.A.P, Li, N, Dalilian, M, Wang, D, Martinez Fiesco, J.A, Smith, E.A, Wamiru, A, Goncharova, E.I, Zhang, P, O'Keefe, B.R. | | 登録日 | 2022-12-05 | | 公開日 | 2023-10-18 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | | 主引用文献 | Discovery and Synthesis of a Naturally Derived Protein Kinase Inhibitor that Selectively Inhibits Distinct Classes of Serine/Threonine Kinases.
J.Nat.Prod., 86, 2023
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8FE5
 | | Structure of J-PKAc chimera complexed with Aplithianine B | | 分子名称: | 6-[(6P)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-7,9-dihydro-8H-purin-8-one, DnaJ homolog subfamily B member 1,cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | 著者 | Du, L, Wilson, B.A.P, Li, N, Martinez Fiesco, J.A, Dalilian, M, Wang, D, Smith, E.A, Wamiru, A, Goncharova, E.I, Zhang, P, O'Keefe, B.R. | | 登録日 | 2022-12-05 | | 公開日 | 2023-10-18 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | | 主引用文献 | Discovery and Synthesis of a Naturally Derived Protein Kinase Inhibitor that Selectively Inhibits Distinct Classes of Serine/Threonine Kinases.
J.Nat.Prod., 86, 2023
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7Q0D
 | | Human carbonic anhydrase I in complex with Methyl 2-(benzenesulfonyl)-4-chloro-5-sulfamoylbenzoate | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, Carbonic anhydrase 1, ... | | 著者 | Paketuryte-Latve, V, Smirnov, A, Manakova, E, Grazulis, S. | | 登録日 | 2021-10-14 | | 公開日 | 2022-01-12 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | | 主引用文献 | Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates as High Affinity and Selective Inhibitors of Carbonic Anhydrase IX.
Int J Mol Sci, 23, 2021
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7Q0E
 | | Human Carbonic Anhydrase II in complex with Methyl 2-(benzenesulfonyl)-4-chloro-5-sulfamoylbenzoate | | 分子名称: | BICINE, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | 著者 | Paketuryte-Latve, V, Smirnov, A, Manakova, E, Grazulis, S. | | 登録日 | 2021-10-14 | | 公開日 | 2022-01-12 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates as High Affinity and Selective Inhibitors of Carbonic Anhydrase IX.
Int J Mol Sci, 23, 2021
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7Q0C
 | | Mimic carbonic anhydrase IX in complex with Methyl 2-chloro-4-(cyclohexylsulfanyl)-5-sulfamoylbenzoate | | 分子名称: | ACETATE ION, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | 著者 | Paketuryte-Latve, V, Smirnov, A, Manakova, E, Grazulis, S. | | 登録日 | 2021-10-14 | | 公開日 | 2022-01-12 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | Methyl 2-Halo-4-Substituted-5-Sulfamoyl-Benzoates as High Affinity and Selective Inhibitors of Carbonic Anhydrase IX.
Int J Mol Sci, 23, 2021
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7AEQ
 | | Human carbonic anhydrase II in complex with 2,3,5,6-tetrafluoro-4-(2-hydroxyethylsulfanyl)-N-methyl-benzenesulfonamide | | 分子名称: | 2,3,5,6-tetrakis(fluoranyl)-4-(2-hydroxyethylsulfanyl)-~{N}-methyl-benzenesulfonamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, SODIUM ION, ... | | 著者 | Paketuryte, V, Smirnov, A, Manakova, E, Grazulis, S. | | 登録日 | 2020-09-18 | | 公開日 | 2021-09-01 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Structure and mechanism of secondary sulfonamide binding to carbonic anhydrases.
Eur.Biophys.J., 50, 2021
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7AES
 | | Human carbonic anhydrase II in complex with 2,3,5,6-tetrafluoro-N-methyl-4-propylsulfanyl-benzenesulfonamide | | 分子名称: | 2,3,5,6-tetrakis(fluoranyl)-~{N}-methyl-4-propylsulfanyl-benzenesulfonamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, BICINE, ... | | 著者 | Paketuryte, V, Smirnov, A, Manakova, E, Grazulis, S. | | 登録日 | 2020-09-18 | | 公開日 | 2021-09-01 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Structure and mechanism of secondary sulfonamide binding to carbonic anhydrases.
Eur.Biophys.J., 50, 2021
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7AGN
 | | Human carbonic anhydrase II in complex with 4-(2-aminoethylsulfanyl)-2,3,5,6-tetrafluoro-N-methyl-benzenesulfonamide | | 分子名称: | 4-(2-azanylethylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)-~{N}-methyl-benzenesulfonamide, BICINE, SODIUM ION, ... | | 著者 | Paketuryte, V, Smirnov, A, Manakova, E, Grazulis, S. | | 登録日 | 2020-09-23 | | 公開日 | 2021-09-01 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Structure and mechanism of secondary sulfonamide binding to carbonic anhydrases.
Eur.Biophys.J., 50, 2021
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8PG0
 | | Human OATP1B3 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BICARBONATE ION, CHOLESTEROL, ... | | 著者 | Ciuta, A.-D, Nosol, K, Kowal, J, Mukherjee, S, Ramirez, A.S, Stieger, B, Kossiakoff, A.A, Locher, K.P. | | 登録日 | 2023-06-17 | | 公開日 | 2023-09-27 | | 実験手法 | ELECTRON MICROSCOPY (2.97 Å) | | 主引用文献 | Structure of human drug transporters OATP1B1 and OATP1B3.
Nat Commun, 14, 2023
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8PHW
 | | Human OATP1B1 | | 分子名称: | CHOLESTEROL HEMISUCCINATE, Fab18 (heavy chain, variable region), ... | | 著者 | Ciuta, A.-D, Nosol, K, Kowal, J, Mukherjee, S, Ramirez, A.S, Stieger, B, Kossiakoff, A.A, Locher, K.P. | | 登録日 | 2023-06-20 | | 公開日 | 2023-09-27 | | 最終更新日 | 2024-03-20 | | 実験手法 | ELECTRON MICROSCOPY (3.6 Å) | | 主引用文献 | Structure of human drug transporters OATP1B1 and OATP1B3.
Nat Commun, 14, 2023
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4WR7
 | | Crystal structure of human carbonic anhydrase isozyme I with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide. | | 分子名称: | 1,2-ETHANEDIOL, 2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide, ACETATE ION, ... | | 著者 | Manakova, E, Smirnov, A, Grazulis, S. | | 登録日 | 2014-10-23 | | 公開日 | 2015-07-01 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Intrinsic thermodynamics of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamide binding to carbonic anhydrases by isothermal titration calorimetry.
Biophys.Chem., 205, 2015
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7QGY
 | | Human carbonic anhydrase II in complex with 3-((5-(ethoxycarbonyl)-4-methylthiazol-2-yl)(4-sulfamoylphenyl)amino)propanoic acid | | 分子名称: | 3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoic acid, Carbonic anhydrase 2, ZINC ION | | 著者 | Paketuryte-Latve, V, Smirnov, A, Manakova, E, Grazulis, S. | | 登録日 | 2021-12-10 | | 公開日 | 2022-05-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Beta and Gamma Amino Acid-Substituted Benzenesulfonamides as Inhibitors of Human Carbonic Anhydrases.
Pharmaceuticals, 15, 2022
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7QGX
 | | Human carbonic anhydrase II in complex with 3-((5-chloro-4-(4-chlorophenyl)thiazol-2-yl)(4-sulfamoylphenyl)amino)propanoic acid | | 分子名称: | 3-[[5-chloranyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(4-sulfamoylphenyl)amino]propanoic acid, Carbonic anhydrase 2, MALONATE ION, ... | | 著者 | Paketuryte-Latve, V, Smirnov, A, Manakova, E, Grazulis, S. | | 登録日 | 2021-12-10 | | 公開日 | 2022-05-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.19 Å) | | 主引用文献 | Beta and Gamma Amino Acid-Substituted Benzenesulfonamides as Inhibitors of Human Carbonic Anhydrases.
Pharmaceuticals, 15, 2022
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7QGZ
 | | Human carbonic anhydrase II in complex with Methyl 3-((4-methylthiazol-2-yl)(4-sulfamoylphenyl)amino)propanoate | | 分子名称: | Carbonic anhydrase 2, ZINC ION, methyl 3-[(4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoate | | 著者 | Paketuryte-Latve, V, Smirnov, A, Manakova, E, Grazulis, S. | | 登録日 | 2021-12-10 | | 公開日 | 2022-05-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | | 主引用文献 | Beta and Gamma Amino Acid-Substituted Benzenesulfonamides as Inhibitors of Human Carbonic Anhydrases.
Pharmaceuticals, 15, 2022
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4WUQ
 | | Crystal structure of human carbonic anhydrase isozyme I with 2,3,5,6-Tetrafluoro-4-piperidin-1-ylbenzenesulfonamide | | 分子名称: | 2,3,5,6-tetrafluoro-4-(piperidin-1-yl)benzenesulfonamide, Carbonic anhydrase 1, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Manakova, E, Smirnov, A, Grazulis, S. | | 登録日 | 2014-11-03 | | 公開日 | 2015-07-01 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Intrinsic thermodynamics of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamide binding to carbonic anhydrases by isothermal titration calorimetry.
Biophys.Chem., 205, 2015
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