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PDB: 1112 件

5WLR
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BU of 5wlr by Molmil
Carbonic Anhydrase IX-mimic in complex with aryloxy-2-hydroxypropylammine sulfonamide
分子名称: 4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide, Carbonic Anhydrase IX-mimic, GLYCEROL, ...
著者Lomelino, C.L, Andring, J.T, McKenna, R.
登録日2017-07-27
公開日2018-08-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Hybrids for multitargeted therapy Beta Adrenergic Receptor modulators CAIs
To Be Published
3P58
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Human Carbonic Anhydrase in complex with Benzyl (Methyl) Carbamodithoic Acid
分子名称: Carbonic anhydrase 2, ZINC ION, benzyl(methyl)carbamodithioic acid
著者Aggarwal, M, McKenna, R.
登録日2010-10-08
公開日2011-10-19
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Dithiocarbamates: a new class of carbonic anhydrase inhibitors. Crystallographic and kinetic investigations.
Chem.Commun.(Camb.), 48, 2012
2WD2
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BU of 2wd2 by Molmil
A chimeric microtubule disruptor with efficacy on a taxane resistant cell line
分子名称: 7-methoxy-2-(3-methoxybenzyl)-1,2,3,4-tetrahydroisoquinolin-6-yl sulfamate, CARBONIC ANHYDRASE 2, FORMIC ACID, ...
著者Leese, M.P, Jourdan, F.L, Kimberley, M.R, Cozier, G.E, Regis-Lydi, S, Foster, P.A, Newman, S.P, Thiyagarajan, N, Acharya, K.R, Ferrandis, E, Purohit, A, Reed, M.J, Potter, B.V.L.
登録日2009-03-19
公開日2010-03-31
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Chimeric Microtubule Disruptors.
Chem.Commun.(Camb.), 46, 2010
3P5A
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BU of 3p5a by Molmil
Human Carbonic Anhydrase complexed with Sodium morpholinocarbodithioate
分子名称: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ZINC ION, ...
著者Aggarwal, M, McKenna, R.
登録日2010-10-08
公開日2011-10-19
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Dithiocarbamates strongly inhibit carbonic anhydrases and show antiglaucoma action in vivo
J.Med.Chem., 55, 2012
4DZ9
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BU of 4dz9 by Molmil
hCA II in complex with novel sulfonamide inhibitors Set D
分子名称: 4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Aggarwal, M, McKenna, R.
登録日2012-02-29
公開日2013-03-27
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.491 Å)
主引用文献hCA II in complex with novel sulfonamide inhibitors Set D
To be Published
4DZ7
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BU of 4dz7 by Molmil
hCA II in complex with novel sulfonamide inhibitors Set D
分子名称: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ZINC ION, ...
著者Aggarwal, M, McKenna, R.
登録日2012-02-29
公開日2013-03-27
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.491 Å)
主引用文献hCA II in complex with novel sulfonamide inhibitors Set D
To be Published
8FQX
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BU of 8fqx by Molmil
Carbonic Anhydrase II in complex with the alkyl ureas 3g
分子名称: 4-hydroxy-3-({[(pyridin-4-yl)methyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Combs, J.E, McKenna, R.
登録日2023-01-06
公開日2023-02-01
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (1.496 Å)
主引用文献New Insights into Conformationally Restricted Carbonic Anhydrase Inhibitors.
Molecules, 28, 2023
6OTO
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BU of 6oto by Molmil
Carbonic Anhydrase II complexed with ureic benzene sulfonamide MB9-561B
分子名称: 4-hydroxy-3-({[(pyridin-4-yl)methyl]carbamoyl}amino)benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Kota, A, McKenna, R.
登録日2019-05-03
公開日2020-05-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.496 Å)
主引用文献Carbonic Anhydrase II complexed with ureido benzene sulfonamide MB9-561B
To Be Published
6MBY
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BU of 6mby by Molmil
Carbonic Anhydrase II in complex with Ferulic Acid
分子名称: 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Lomelino, C.L, McKenna, R.
登録日2018-08-30
公開日2019-03-13
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.496 Å)
主引用文献Carbonic anhydrase II in complex with carboxylic acid-based inhibitors.
Acta Crystallogr F Struct Biol Commun, 75, 2019
3TVN
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BU of 3tvn by Molmil
Human Carbonic Anhydrase II Proton Transfer Mutant
分子名称: Carbonic anhydrase 2, ZINC ION
著者Mikulski, R.L, West, D.M, Sippel, K.H, Avvaru, B.S, Chingkuang, T, McKenna, R.
登録日2011-09-20
公開日2012-08-08
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.497 Å)
主引用文献Water Networks in Fast Proton Transfer during Catalysis by Human Carbonic Anhydrase II.
Biochemistry, 52, 2013
6OUK
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BU of 6ouk by Molmil
Carbonic Anhydrase II complexed with benzene sulfonamide MB10-580B
分子名称: (2Z)-2-(hydroxyimino)-2,3-dihydro-1,3-benzoxazole-5-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Kota, A, McKenna, R.
登録日2019-05-04
公開日2020-05-06
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.498 Å)
主引用文献Carbonic Anhydrase II complexed with benzene sulfonamide MB10-580B
To Be Published
3MZC
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BU of 3mzc by Molmil
Human carbonic ahydrase II in complex with a benzenesulfonamide inhibitor
分子名称: 4-[(cyclopentylcarbamoyl)amino]benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Avvaru, B.S, Wagner, J, Robbins, A.H, Mckenna, R.
登録日2010-05-12
公開日2011-03-09
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.498 Å)
主引用文献Selective hydrophobic pocket binding observed within the carbonic anhydrase II active site accommodate different 4-substituted-ureido-benzenesulfonamides and correlate to inhibitor potency.
Chem.Commun.(Camb.), 46, 2010
3P5L
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BU of 3p5l by Molmil
Human Carbonic Anhydrase complexed with sodium 4-cyano-4-phenylpiperidine-1-carbodithioate
分子名称: 4-cyano-4-phenylpiperidine-1-carbodithioic acid, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Aggarwal, M, McKenna, R.
登録日2010-10-08
公開日2011-10-19
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.498 Å)
主引用文献Dithiocarbamates: a new class of carbonic anhydrase inhibitors. Crystallographic and kinetic investigations.
Chem.Commun.(Camb.), 48, 2012
7JO1
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BU of 7jo1 by Molmil
Carbonic Anhydrase IX Mimic Complexed with N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butyramide
分子名称: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)butanamide, ...
著者Andring, J.T, McKenna, R.
登録日2020-08-05
公開日2020-11-04
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.499 Å)
主引用文献Structural Basis of Nanomolar Inhibition of Tumor-Associated Carbonic Anhydrase IX: X-Ray Crystallographic and Inhibition Study of Lipophilic Inhibitors with Acetazolamide Backbone.
J.Med.Chem., 63, 2020
8ZWV
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BU of 8zwv by Molmil
The Crystal Structure of carbonic anhydrase II from Biortus.
分子名称: 1,2-ETHANEDIOL, Carbonic anhydrase 2, ZINC ION, ...
著者Wang, F, Cheng, W, Lv, Z, Ju, C, Bao, C.
登録日2024-06-13
公開日2024-07-03
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献The Crystal Structure of carbonic anhydrase II from Biortus.
To Be Published
5E2S
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BU of 5e2s by Molmil
Crystal structure of human carbonic anhydrase II in complex with the 4-(2-iso-propylphenyl)benzenesulfonamide inhibitor
分子名称: 2'-(propan-2-yl)biphenyl-4-sulfonamide, Carbonic anhydrase 2, ZINC ION
著者Ferraroni, M, Supuran, C.T.
登録日2015-10-01
公開日2016-01-20
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献4-Arylbenzenesulfonamides as Human Carbonic Anhydrase Inhibitors (hCAIs): Synthesis by Pd Nanocatalyst-Mediated Suzuki-Miyaura Reaction, Enzyme Inhibition, and X-ray Crystallographic Studies.
J.Med.Chem., 59, 2016
8OKT
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BU of 8okt by Molmil
Carbonic Anhydrase IX like mutant in Complex with Steriod_Sulphamoyl inhibitor VK42
分子名称: Carbonic anhydrase 2, ZINC ION, [(8~{R},9~{S},13~{S},14~{S})-13-methyl-17-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate
著者Brynda, J, Rezacova, P.M, Kudova, E.
登録日2023-03-29
公開日2024-04-10
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Carbonic Anhydrase II in Complex with Steriod_Sulphamoyl
To Be Published
8OLM
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BU of 8olm by Molmil
Carbonic Anhydrase 2 in Complex with Steriod_Sulphamoyl AKI1
分子名称: Carbonic anhydrase 2, ZINC ION, [(3~{S},5~{S},8~{S},13~{R},14~{R})-5,14-dimethyl-16-oxidanylidene-1,2,3,4,6,7,8,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate
著者Brynda, J, Rezacova, P.M, Kudova, E.
登録日2023-03-30
公開日2024-04-10
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Carbonic Anhydrase in Complex with Steriod_Sulphamoyl
To Be Published
5DSQ
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BU of 5dsq by Molmil
Structure of CO2 released apo-form of human carbonic anhydrase II with 3 min warming
分子名称: Carbonic anhydrase 2, GLYCEROL
著者Kim, C.U, Park, S.Y, McKenna, R.
登録日2015-09-17
公開日2016-05-04
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Tracking solvent and protein movement during CO2 release in carbonic anhydrase II crystals
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
6ROF
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BU of 6rof by Molmil
Human Carbonic anhydrase II mutant T199V bound by 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide
分子名称: 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, BICINE, Carbonic anhydrase 2, ...
著者Smirnov, A, Paketuryte, V, Manakova, E, Grazulis, S.
登録日2019-05-12
公開日2020-06-03
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Human Carbonic anhydrase II mutant T199V bound by 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide
To Be Published
1OQ5
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BU of 1oq5 by Molmil
CARBONIC ANHYDRASE II IN COMPLEX WITH NANOMOLAR INHIBITOR
分子名称: 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE, Carbonic anhydrase II, ZINC ION
著者Weber, A, Casini, A, Heine, A, Kuhn, D, Supuran, C.T, Scozzafava, A, Klebe, G.
登録日2003-03-07
公開日2004-03-23
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Unexpected nanomolar inhibition of carbonic anhydrase by COX-2-selective celecoxib: new pharmacological opportunities due to related binding site recognition.
J.Med.Chem., 47, 2004
4GL1
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BU of 4gl1 by Molmil
Structure of H64A/N62L/N67L Human Carbonic Anhydrase II triple mutant
分子名称: Carbonic anhydrase 2, ZINC ION
著者West, D.M.
登録日2012-08-13
公開日2013-09-04
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Hydrophobicity and low pKa impact catalytic efficiency of Human Carbonic Anhydrases
To be Published
3M98
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BU of 3m98 by Molmil
Crystal structure of human carbonic anhydrase isozyme II with 5-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide, Carbonic anhydrase 2, ...
著者Grazulis, S, Manakova, E, Golovenko, D.
登録日2010-03-21
公開日2011-03-02
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Crystal structure of human carbonic anhydrase isozyme II with 5-(1H-benzimidazol-1-ylacetyl)-2-chlorobenzenesulfonamide
To be published
6RMY
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BU of 6rmy by Molmil
Human Carbonic anhydrase II mutant T199V bound by 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, BICINE, ...
著者Smirnov, A, Paketuryte, V, Manakova, E, Grazulis, S.
登録日2019-05-07
公開日2020-06-03
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Human Carbonic anhydrase II mutant T199V bound by 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
To Be Published
4E3F
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BU of 4e3f by Molmil
Nucleophile recognition as an alternative inhibition mode for benzoic acid based carbonic anhydrase inhibitors
分子名称: 2,6-DIHYDROXYBENZOIC ACID, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
著者Cohen, S.M, Martin, D.P.
登録日2012-03-09
公開日2012-06-27
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Nucleophile recognition as an alternative inhibition mode for benzoic acid based carbonic anhydrase inhibitors
Chem.Commun.(Camb.), 48, 2012

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件を2024-07-10に公開中

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