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PDB: 1335 件
5NXP
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BU of 5nxp by Molmil
Carbonic Anhydrase II Inhibitor RA7
分子名称: 2-[methyl(phenyl)amino]-~{N}-(4-sulfamoylphenyl)ethanamide, Carbonic anhydrase 2, ZINC ION
著者Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J.
登録日2017-05-10
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Chemphyschem, 19, 2018
5NXW
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Carbonic Anhydrase II Inhibitor RA9
分子名称: 2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-~{N}-(4-sulfamoylphenyl)ethanamide, Carbonic anhydrase 2, ZINC ION
著者Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J.
登録日2017-05-11
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Chemphyschem, 19, 2018
5OGP
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BU of 5ogp by Molmil
Metalacarborane inhibitors of Carbonic Anhydrase IX
分子名称: Carbonic anhydrase 2, ZINC ION, cobaltcarborane
著者Brynda, J, Rezacova, P, Pospisilova, K, Kugler, M, Gruner, B, Sicha, V.
登録日2017-07-13
公開日2018-08-01
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Metallacarborane Sulfamides: Unconventional, Specific, and Highly Selective Inhibitors of Carbonic Anhydrase IX.
J.Med.Chem., 2019
5O07
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BU of 5o07 by Molmil
The crystal structure of the human carbonic anhydrase II in complex with a nitroimidazole sulfamate inhibitor
分子名称: 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl sulfamate, Carbonic anhydrase 2, ZINC ION
著者Alterio, V, De Simone, G, Esposito, D.
登録日2017-05-16
公開日2017-08-02
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Insights into the binding mode of sulphamates and sulphamides to hCA II: crystallographic studies and binding free energy calculations.
J Enzyme Inhib Med Chem, 32, 2017
5OGO
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BU of 5ogo by Molmil
Crystal structure of chimeric carbonic anhydrase I with 3-(Benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
分子名称: 1,2-ETHANEDIOL, 3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, BICINE, ...
著者Smirnov, A, Manakova, E, Grazulis, S.
登録日2017-07-13
公開日2018-08-01
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (0.99 Å)
主引用文献Crystal structure of chimeric carbonic anhydrase I with 3-(Benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
To be published
5OGJ
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BU of 5ogj by Molmil
Crystal structure of human carbonic anhydrase isozyme XIII with 2-(Cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide
分子名称: 1,2-ETHANEDIOL, 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, ACETATE ION, ...
著者Manakova, E, Smirnov, A, Grazulis, S.
登録日2017-07-13
公開日2018-08-01
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.06 Å)
主引用文献Crystal structure of human carbonic anhydrase isozyme XIII with 2-(Cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide
To be published
5OHH
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BU of 5ohh by Molmil
Crystal structure of human carbonic anhydrase isozyme XIII with 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide
分子名称: 1,2-ETHANEDIOL, 2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, ACETATE ION, ...
著者Smirnov, A, Manakova, E, Grazulis, S.
登録日2017-07-17
公開日2018-08-08
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Crystal structure of human carbonic anhydrase isozyme XIII with 2-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide
To be published
2NN7
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BU of 2nn7 by Molmil
Structure of inhibitor binding to Carbonic Anhydrase I
分子名称: Carbonic anhydrase 1, DIMETHYL SULFOXIDE, ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE, ...
著者Christianson, D.W, Jude, K.M.
登録日2006-10-23
公開日2007-05-08
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Structural Analysis of Charge Discrimination in the Binding of Inhibitors to Human Carbonic Anhydrases I and II.
J.Am.Chem.Soc., 129, 2007
2NNG
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BU of 2nng by Molmil
Structure of inhibitor binding to Carbonic Anhydrase II
分子名称: 4-(2-AMINOETHYL)BENZENESULFONAMIDE, Carbonic anhydrase 2, GLYCEROL, ...
著者Christianson, D.W, Jude, K.M.
登録日2006-10-24
公開日2007-05-08
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Structural Analysis of Charge Discrimination in the Binding of Inhibitors to Human Carbonic Anhydrases I and II.
J.Am.Chem.Soc., 129, 2007
2NNS
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BU of 2nns by Molmil
Structure of inhibitor binding to Carbonic Anhydrase II
分子名称: CHLORIDE ION, Carbonic anhydrase 2, GLYCEROL, ...
著者Christianson, D.W, Jude, K.M.
登録日2006-10-24
公開日2007-05-08
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.03 Å)
主引用文献Structural Analysis of Charge Discrimination in the Binding of Inhibitors to Human Carbonic Anhydrases I and II.
J.Am.Chem.Soc., 129, 2007
2NN1
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BU of 2nn1 by Molmil
Structure of inhibitor binding to Carbonic Anhydrase I
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID, Carbonic anhydrase 1, ...
著者Christianson, D.W, Jude, K.M.
登録日2006-10-23
公開日2007-04-24
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Structural Analysis of Charge Discrimination in the Binding of Inhibitors to Human Carbonic Anhydrases I and II
J.Am.Chem.Soc., 129, 2007
2NNO
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BU of 2nno by Molmil
Structure of inhibitor binding to Carbonic Anhydrase II
分子名称: 3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID, Carbonic anhydrase 2, GLYCEROL, ...
著者Christianson, D.W, Jude, K.M.
登録日2006-10-24
公開日2007-05-08
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.01 Å)
主引用文献Structural Analysis of Charge Discrimination in the Binding of Inhibitors to Human Carbonic Anhydrases I and II.
J.Am.Chem.Soc., 129, 2007
6VJ3
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BU of 6vj3 by Molmil
Carbonic Anhydrase II in complex with pyrimidine-based inhibitor
分子名称: 2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(4-sulfamoylphenyl)acetamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Lomelino, C.L, McKenna, R.
登録日2020-01-14
公開日2020-03-11
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Inclusion of a 5-fluorouracil moiety in nitrogenous bases derivatives as human carbonic anhydrase IX and XII inhibitors produced a targeted action against MDA-MB-231 and T47D breast cancer cells.
Eur.J.Med.Chem., 190, 2020
2NNV
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BU of 2nnv by Molmil
Structure of inhibitor binding to Carbonic Anhydrase II
分子名称: Carbonic anhydrase 2, ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE, GLYCEROL, ...
著者Christianson, D.W, Jude, K.M.
登録日2006-10-24
公開日2007-05-08
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Structural Analysis of Charge Discrimination in the Binding of Inhibitors to Human Carbonic Anhydrases I and II.
J.Am.Chem.Soc., 129, 2007
2NMX
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BU of 2nmx by Molmil
Structure of inhibitor binding to Carbonic Anhydrase I
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 1, N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE, ...
著者Christianson, D.W, Jude, K.M.
登録日2006-10-23
公開日2007-04-24
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Structural Analysis of Charge Discrimination in the Binding of Inhibitors to Human Carbonic Anhydrases I and II
J.Am.Chem.Soc., 129, 2007
6VKG
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BU of 6vkg by Molmil
Human carbonic anhydrase IX mimic with Epacadostat bound
分子名称: N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide, SULFATE ION, ZINC ION, ...
著者Peat, T.S, Carta, F, Supuran, C.T.
登録日2020-01-20
公開日2020-03-04
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.37 Å)
主引用文献X-ray crystallography of Epacadostat in adduct with Carbonic Anhydrase IX.
Bioorg.Chem., 97, 2020
5OGN
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BU of 5ogn by Molmil
Metalacarborane inhibitors of Carbonic Anhydrase IX
分子名称: Carbonic anhydrase 2, ZINC ION, cobaltcarborane
著者Brynda, J, Rezacova, P, Pospisilova, K, Kugler, M, Gruner, B, Sicha, V.
登録日2017-07-13
公開日2018-08-01
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Metallacarborane Sulfamides: Unconventional, Specific, and Highly Selective Inhibitors of Carbonic Anhydrase IX.
J.Med.Chem., 2019
2NWO
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BU of 2nwo by Molmil
Structural and kinetic effect of hydrophobic mutations in the active site of human carbonic anhydrase II
分子名称: Carbonic anhydrase 2, ZINC ION
著者Fisher, S.Z, McKenna, R.
登録日2006-11-16
公開日2007-04-24
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Speeding Up Proton Transfer in a Fast Enzyme: Kinetic and Crystallographic Studies on the Effect of Hydrophobic Amino Acid Substitutions in the Active Site of Human Carbonic Anhydrase II.
Biochemistry, 46, 2007
2O4Z
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BU of 2o4z by Molmil
Crystal structure of the Carbonic Anhydrase II complexed with hydroxysulfamide inhibitor
分子名称: Carbonic anhydrase 2, MERCURY (II) ION, N-hydroxysulfamide, ...
著者Temperini, C, Winum, J.Y, Montero, J.L, Scozzafava, a, Supuran, c.t.
登録日2006-12-05
公開日2007-05-15
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Carbonic anhydrase inhibitors: The X-ray crystal structure of the adduct of N-hydroxysulfamide with isozyme II explains why this new zinc binding function is effective in the design of potent inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
6UGO
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BU of 6ugo by Molmil
Human Carbonic Anhydrase IX-mimic complexed with SB4-205
分子名称: 5,7-dimethyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, CITRIC ACID, Carbonic anhydrase IX-mimic, ...
著者Murray, A.B, McKenna, R, Lomelino, C.L.
登録日2019-09-26
公開日2019-12-18
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.457 Å)
主引用文献"A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII.
J.Med.Chem., 63, 2020
6UGP
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BU of 6ugp by Molmil
Human Carbonic Anhydrase 2 complexed with SB4-206
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-chloro-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase 2, ...
著者Murray, A.B, Lomelino, C.L, McKenna, R.
登録日2019-09-26
公開日2019-12-18
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.306 Å)
主引用文献"A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII.
J.Med.Chem., 63, 2020
6WQ7
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BU of 6wq7 by Molmil
Carbonic Anhydrase II Complexed with 2-((3-Aminopropyl)(phenethyl)amino)-N-(4-fluorobenzyl)-N-(4-sulfamoylphenethyl)acetamide
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide, ...
著者Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R.
登録日2020-04-28
公開日2020-06-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.304 Å)
主引用文献Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
J.Med.Chem., 63, 2020
2NXS
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BU of 2nxs by Molmil
Structural and kinetic effects of hydrophobic mutations in the active site of human carbonic anhydrase II
分子名称: SULFATE ION, ZINC ION, carbonic anhydrase 2
著者Fisher, S.Z, McKenna, R.
登録日2006-11-19
公開日2007-04-24
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Speeding Up Proton Transfer in a Fast Enzyme: Kinetic and Crystallographic Studies on the Effect of Hydrophobic Amino Acid Substitutions in the Active Site of Human Carbonic Anhydrase II.
Biochemistry, 46, 2007
2NWY
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BU of 2nwy by Molmil
Structural and kinetic effects of hydrophobic mutations on the active site of human carbonic anhydrase II
分子名称: ZINC ION, carbonic anhydrase 2
著者Fisher, S.Z, McKenna, R.
登録日2006-11-16
公開日2007-04-24
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Speeding Up Proton Transfer in a Fast Enzyme: Kinetic and Crystallographic Studies on the Effect of Hydrophobic Amino Acid Substitutions in the Active Site of Human Carbonic Anhydrase II.
Biochemistry, 46, 2007
5NY1
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Carbonic Anhydrase II Inhibitor RA10
分子名称: 3,6,7-trimethyl-~{N}-[(4-sulfamoylphenyl)methyl]-1-benzofuran-2-carboxamide, Carbonic anhydrase 2, ZINC ION
著者Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J.
登録日2017-05-11
公開日2018-01-17
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Chemphyschem, 19, 2018

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件を2024-07-31に公開中

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