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PDB: 1334 件
5M78
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BU of 5m78 by Molmil
Human Carbonic Anhydrase II in complex with fragment-like inhibitor.
分子名称: 2-HYDROXYBENZOIC ACID, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Gloeckner, S, Heine, A, Klebe, G.
登録日2016-10-27
公開日2017-12-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.077 Å)
主引用文献A Proof-of-Concept Fragment Screening of a Hit-Validated 96-Compounds Library against Human Carbonic Anhydrase II.
Biomolecules, 10, 2020
5LJQ
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BU of 5ljq by Molmil
Crystal structure of human carbonic anhydrase II in complex with the 4-(4-(phenoxymethyl)-1H-1,2,3-triazol-1-yl)benzenesulfonamide inhibitor
分子名称: 1-[4-[azanyl-bis(oxidanyl)-$l^{4}-sulfanyl]phenyl]-4-(phenoxymethyl)-1,2,3-triazole, Carbonic anhydrase 2, GLYCEROL, ...
著者Ferraroni, M, Supuran, C.
登録日2016-07-19
公開日2017-06-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Benzenesulfonamides Incorporating Flexible Triazole Moieties Are Highly Effective Carbonic Anhydrase Inhibitors: Synthesis and Kinetic, Crystallographic, Computational, and Intraocular Pressure Lowering Investigations.
J. Med. Chem., 59, 2016
5LL4
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BU of 5ll4 by Molmil
Crystal structure of human carbonic anhydrase isozyme II with 4-(1H-benzimidazol-1-ylacetyl)benzenesulfonamide
分子名称: 4-[2-(benzimidazol-1-yl)ethanoyl]benzenesulfonamide, BICINE, Carbonic anhydrase 2, ...
著者Smirnov, A, Manakova, E, Grazulis, S.
登録日2016-07-26
公開日2017-08-16
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献Combinatorial Design of Isoform-Selective N-Alkylated Benzimidazole-Based Inhibitors of Carbonic Anhydrases
Chemistryselect, 2017
5N0E
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BU of 5n0e by Molmil
Crystal structure of human carbonic anhydrase II in complex with (S)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide.
分子名称: 4-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION
著者Di Fiore, A, De Simone, G.
登録日2017-02-02
公開日2017-05-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Probing Molecular Interactions between Human Carbonic Anhydrases (hCAs) and a Novel Class of Benzenesulfonamides.
J. Med. Chem., 60, 2017
5N1R
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BU of 5n1r by Molmil
Crystal structure of human carbonic anhydrase II in complex with the inhibitor 4'-Pyrazol-1-ylmethyl-biphenyl-4-sulfonamide
分子名称: 4-[4-(pyrazol-1-ylmethyl)phenyl]benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Ferraroni, M, Supuran, C.T, Scozzafava, A, Carta, F.
登録日2017-02-06
公開日2017-12-27
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Sulfonamide carbonic anhydrase inhibitors: Zinc coordination and tail effects influence inhibitory efficacy and selectivity for different isoforms
Inorg.Chim.Acta., 470, 2018
4KNI
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BU of 4kni by Molmil
Crystal structure of human carbonic anhydrase isozyme II with 2-Chloro-4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-chloro-4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]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 (1.8 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
4KP8
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BU of 4kp8 by Molmil
Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with 3-[(Pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide
分子名称: 1,2-ETHANEDIOL, 3-[(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 (1.8 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
4K0T
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BU of 4k0t by Molmil
Structure of HCAIX mimic (HCAII with 5 mutations in active site) in complex with chlorzolamide
分子名称: 5-(2-chlorophenyl)-1,3,4-thiadiazole-2-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Biswas, S, McKenna, R.
登録日2013-04-04
公開日2014-04-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Designing isoform specific inhibitors against hCAIX using CAIX mimic
To be Published
4K0S
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BU of 4k0s by Molmil
Structure of HCAIX mimic (HCAII with 5 mutations in active site) in complex with acetazolamide
分子名称: 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase 2, ZINC ION
著者Biswas, S, McKenna, R.
登録日2013-04-04
公開日2014-04-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.802 Å)
主引用文献Developing isoform specific inhibitors against hCAIX using CAIX mimic
To be Published
4KNN
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BU of 4knn by Molmil
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
4KUY
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BU of 4kuy by Molmil
Crystal structure of human carbonic anhydrase II in complex with the 5-(3-(o-tolylsulfonyl)ureido)pyridine-2-sulfonamide inhibitor
分子名称: 5-({[(2-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide, BETA-MERCAPTOETHANOL, Carbonic anhydrase 2, ...
著者Ferraroni, M.
登録日2013-05-22
公開日2014-06-25
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献New classes of carbonic anhydrase inhibitors
to be published
4KV0
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BU of 4kv0 by Molmil
Crystal structure of human carbonic anhydrase II in complex with the 5-(3-tosylureido)pyridine-2-sulfonamide inhibitor
分子名称: 5-({[(4-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide, BETA-MERCAPTOETHANOL, Carbonic anhydrase 2, ...
著者Ferraroni, M.
登録日2013-05-22
公開日2014-06-25
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Combining the tail and the ring approaches for obtaining potent and isoform-selective carbonic anhydrase inhibitors: solution and X-ray crystallographic studies.
Bioorg.Med.Chem., 22, 2014
4MDL
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BU of 4mdl by Molmil
Meta Carborane Carbonic Anhydrase Inhibitor
分子名称: 1-(sulfamoylamino)methyl-1,7-dicarba-closo-dodecaborane, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
著者Brynda, J, Mader, P, Rezacova, P, Cigler, P.
登録日2013-08-23
公開日2014-01-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.516 Å)
主引用文献Carborane-based carbonic anhydrase inhibitors.
Angew.Chem.Int.Ed.Engl., 52, 2013
4M2R
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BU of 4m2r by Molmil
Human Carbonic Anhydrase II in complex with Brinzolamide
分子名称: (+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METHOXY)PROPYL-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE, Carbonic anhydrase 2, ZINC ION
著者Pinard, M.P, Boone, C.D, Rife, B.D, Supuran, C.T, Mckenna, R.
登録日2013-08-05
公開日2013-11-06
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.993 Å)
主引用文献Structural study of interaction between brinzolamide and dorzolamide inhibition of human carbonic anhydrases.
Bioorg.Med.Chem., 21, 2013
4M2W
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BU of 4m2w by Molmil
Genetically engineered Carbonic Anhydrase IX in complex with Dorzolamide
分子名称: (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE, Carbonic anhydrase 2, ZINC ION
著者Pinard, M.P, Boone, C.D, Rife, B.D, Supuran, C.T, McKenna, R.
登録日2013-08-05
公開日2013-11-06
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.658 Å)
主引用文献Structural study of interaction between brinzolamide and dorzolamide inhibition of human carbonic anhydrases.
Bioorg.Med.Chem., 21, 2013
4L5U
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BU of 4l5u by Molmil
The structural implications of the secondary CO2 binding pocket in human carbonic anhydrase II
分子名称: Carbonic anhydrase 2, GLYCEROL, ZINC ION
著者Boone, C.D, Gill, S, McKenna, R.
登録日2013-06-11
公開日2014-04-30
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Structural, catalytic and stabilizing consequences of aromatic cluster variants in human carbonic anhydrase II.
Arch.Biochem.Biophys., 539, 2013
4M2U
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BU of 4m2u by Molmil
Carbonic Anhydrase II in complex with Dorzolamide
分子名称: (4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO(2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE, Carbonic anhydrase 2, ZINC ION
著者Pinard, M.P, Boone, C.D, Rife, B.D, Supuran, C.T, Mckenna, R.
登録日2013-08-05
公開日2013-11-06
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.999 Å)
主引用文献Structural study of interaction between brinzolamide and dorzolamide inhibition of human carbonic anhydrases.
Bioorg.Med.Chem., 21, 2013
4MLT
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BU of 4mlt by Molmil
Structure of a monodentate 3-hydroxy-4H-pyran-4-thione ligand bound to hCAII
分子名称: 3-hydroxy-2-methyl-4H-pyran-4-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Martin, D.P, Cohen, S.M.
登録日2013-09-06
公開日2014-07-02
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献'Unconventional' coordination chemistry by metal chelating fragments in a metalloprotein active site.
J.Am.Chem.Soc., 136, 2014
4LP6
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BU of 4lp6 by Molmil
Crystal Structure of Human Carbonic Anhydrase II in complex with a quinoline oligoamide foldamer
分子名称: 8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid, Carbonic anhydrase 2, ZINC ION
著者Buratto, J, Granier, T, Langlois D'estaintot, B, Huc, I, Gallois, B.
登録日2013-07-15
公開日2013-10-23
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Structure of a complex formed by a protein and a helical aromatic oligoamide foldamer at 2.1 angstrom resolution.
Angew.Chem.Int.Ed.Engl., 53, 2014
4MDG
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BU of 4mdg by Molmil
Closo Carborane Carbonic Anhydrase Inhibitor
分子名称: 1-(sulfamoylamino)methyl-1,2-dicarba-closo-dodecaborane, Carbonic anhydrase 2, ZINC ION
著者Brynda, J, Mader, P, Rezacova, P.
登録日2013-08-22
公開日2014-01-01
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Carborane-based carbonic anhydrase inhibitors.
Angew.Chem.Int.Ed.Engl., 52, 2013
4L5V
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BU of 4l5v by Molmil
The structural implications of the secondary CO2 binding pocket in human carbonic anhydrase II
分子名称: Carbonic anhydrase 2, GLYCEROL, ZINC ION
著者Boone, C.D, Gill, S, McKenna, R.
登録日2013-06-11
公開日2014-04-30
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Structural, catalytic and stabilizing consequences of aromatic cluster variants in human carbonic anhydrase II.
Arch.Biochem.Biophys., 539, 2013
4LHI
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BU of 4lhi by Molmil
Crystal structure of human carbonic anhydrase isozyme II with 5-(phenylsulfonyl)thiophene-2-sulfonamide
分子名称: 5-(phenylsulfonyl)thiophene-2-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Smirnov, A, Manakova, E, Grazulis, S.
登録日2013-07-01
公開日2014-07-02
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystal structure of human carbonic anhydrase isozyme II with 5-(phenylsulfonyl)thiophene-2-sulfonamide
To be Published
4KUV
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BU of 4kuv by Molmil
Crystal structure of human carbonic anhydrase II in complex with the 5-(3-(4-chlorophenylsulfonyl)ureido)pyridine-2-sulfonamide inhibitor
分子名称: 5-({[(4-chlorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide, BETA-MERCAPTOETHANOL, Carbonic anhydrase 2, ...
著者Ferraroni, M.
登録日2013-05-22
公開日2014-06-25
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献New classes of carbonic anhydrase inhibitors
to be published
4L5W
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BU of 4l5w by Molmil
Structural implications of the secondary CO2 binding pocket in human carbonic anhydrase II
分子名称: Carbonic anhydrase 2, GLYCEROL, ZINC ION
著者Boone, C.D, Gill, S, McKenna, R.
登録日2013-06-11
公開日2014-04-30
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structural, catalytic and stabilizing consequences of aromatic cluster variants in human carbonic anhydrase II.
Arch.Biochem.Biophys., 539, 2013
4KUW
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BU of 4kuw by Molmil
Crystal structure of human carbonic anhydrase II in complex with the 5-(3-(4-fluorophenylsulfonyl)ureido)pyridine-2-sulfonamide inhibitor
分子名称: 5-({[(4-fluorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide, BETA-MERCAPTOETHANOL, Carbonic anhydrase 2, ...
著者Ferraroni, M.
登録日2013-05-22
公開日2014-06-25
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献New classes of carbonic anhydrase inhibitors
to be published

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件を2024-07-10に公開中

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