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PDB: 387 件
7K6K
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BU of 7k6k by Molmil
Carbonic Anhydrase II complexed with 4-(2-(3-(3,5-dimethylphenyl)ureido)ethylsulfonamido)benzenesulfonamide
分子名称: 4-{[(2-{[(3,5-dimethylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Andring, J.T, Singh, S, McKenna, R.
登録日2020-09-20
公開日2020-12-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.306 Å)
主引用文献Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021
7K6T
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BU of 7k6t by Molmil
Carbonic Anhydrase IX mimic complexed with 4-(2-(3-phenylureido)ethylsulfonamido)benzenesulfonamide
分子名称: 4-[({2-[(phenylcarbamoyl)amino]ethyl}sulfonyl)amino]benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Andring, J.T, Singh, S, McKenna, R.
登録日2020-09-21
公開日2020-12-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.759 Å)
主引用文献Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021
7K6J
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BU of 7k6j by Molmil
Carbonic Anhydrase II complexed with 4-(2-(3-(4-methylphenyl)ureido)ethylsulfonamido)benzenesulfonamide
分子名称: 4-{[(2-{[(4-methylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Andring, J.T, Singh, S, McKenna, R.
登録日2020-09-20
公開日2020-12-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.755 Å)
主引用文献Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021
7K6Z
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BU of 7k6z by Molmil
Carbonic Anhydrase IX mimic complexed with 4-(2-(3-(4-fluorophenyl)ureido)ethylsulfonamido)benzenesulfonamide
分子名称: 4-{[(2-{[(4-fluorophenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Andring, J.T, Singh, S, McKenna, R.
登録日2020-09-21
公開日2020-12-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.657 Å)
主引用文献Handling drug-target selectivity: A study on ureido containing Carbonic Anhydrase inhibitors.
Eur.J.Med.Chem., 212, 2021
3QYK
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BU of 3qyk by Molmil
Human Carbonic Anhydrase II complexed with triple ring benzene sulfonamide inhibitor
分子名称: 4-(7-methylpyrazolo[3',4':4,5]thiopyrano[2,3-b]pyridin-1(4H)-yl)benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Aggarwal, M, McKenna, R.
登録日2011-03-03
公開日2012-03-07
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.469 Å)
主引用文献Human Carbonic Anhydrase II complexed with triple ring benzene sulfonamide inhibitor
To be Published
3R17
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BU of 3r17 by Molmil
hCarbonic anhydrase II bound to N-(2-fluoro.4-sulfamoylphenyl)-2-(thiophen-2-yl) acetamide
分子名称: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Biswas, S, McKenna, R.
登録日2011-03-09
公開日2011-05-25
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Conformational variability of different sulfonamide inhibitors with thienyl-acetamido moieties attributes to differential binding in the active site of cytosolic human carbonic anhydrase isoforms.
Bioorg.Med.Chem., 19, 2011
3R16
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BU of 3r16 by Molmil
Human CAII bound to N-(4-sulfamoylphenyl)-2-(thiophen-2-yl) acetamide
分子名称: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Biswas, S, McKenna, R, Supuran, C.T.
登録日2011-03-09
公開日2011-05-25
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Conformational variability of different sulfonamide inhibitors with thienyl-acetamido moieties attributes to differential binding in the active site of cytosolic human carbonic anhydrase isoforms.
Bioorg.Med.Chem., 19, 2011
3U45
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BU of 3u45 by Molmil
Human Carbonic Anhydrase II V143A
分子名称: Carbonic anhydrase 2, GLYCEROL, ZINC ION
著者West, D, Mckenna, R.
登録日2011-10-07
公開日2012-10-10
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.699 Å)
主引用文献Structural Modification of the hydrophobic pocket in Human Carbonic Anhydrase II
To be Published
3U47
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BU of 3u47 by Molmil
Human Carbonic Anhydrase II V143L
分子名称: Carbonic anhydrase 2, GLYCEROL, ZINC ION
著者West, D, Mckenna, R.
登録日2011-10-07
公開日2012-10-10
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Structural modification of the hydrophobic pocket of Human Carbonic Anhydrase II
To be Published
6BCC
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BU of 6bcc by Molmil
Joint X-ray/neutron structure of human carbonic anhydrase II in complex with ethoxzolamide
分子名称: 6-ethoxy-1,3-benzothiazole-2-sulfonamide, Carbonic anhydrase 2, ZINC ION
著者Kovalevsky, A, McKenna, R, Aggarwal, M.
登録日2017-10-20
公開日2018-02-28
最終更新日2023-10-04
実験手法NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION
主引用文献"To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
6BC9
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BU of 6bc9 by Molmil
Joint X-ray/neutron structure of human 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Kovalevsky, A, McKenna, R, Aggarwal, M.
登録日2017-10-20
公開日2018-02-28
最終更新日2023-10-04
実験手法NEUTRON DIFFRACTION (1.8 Å), X-RAY DIFFRACTION
主引用文献"To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
6BJ5
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BU of 6bj5 by Molmil
Structure of the Clinically used Myxomaviral Serine Protease Inhibitor 1 (SERP-1)
分子名称: 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
著者Mahon, B.P, Lomelino, C.L, McKenna, R.
登録日2017-11-05
公開日2018-11-07
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure of the Clinically used Myxomaviral Serine Protease Inhibitor 1 (SERP-1)
To Be Published
6D2J
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BU of 6d2j by Molmil
Beta Carbonic anhydrase in complex with thiocyanate
分子名称: Carbonic anhydrase, POTASSIUM ION, THIOCYANATE ION, ...
著者Murray, A, Aggarwal, M, Pinard, M, McKenna, R.
登録日2018-04-13
公開日2018-09-05
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural Mapping of Anion Inhibitors to beta-Carbonic Anhydrase psCA3 from Pseudomonas aeruginosa.
ChemMedChem, 13, 2018
6D2M
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BU of 6d2m by Molmil
Beta Carbonic anhydrase in complex with thiocyanate
分子名称: Carbonic anhydrase, IMIDAZOLE, ZINC ION
著者Murray, A, Aggarwal, M, Pinard, M, McKenna, R.
登録日2018-04-13
公開日2018-09-05
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural Mapping of Anion Inhibitors to beta-Carbonic Anhydrase psCA3 from Pseudomonas aeruginosa.
ChemMedChem, 13, 2018
6D2O
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BU of 6d2o by Molmil
Beta Carbonic anhydrase in complex with 4-methylimidazole
分子名称: 4-METHYLIMIDAZOLE, Carbonic anhydrase, ZINC ION
著者Murray, A, Aggarwal, M, Pinard, M, McKenna, R.
登録日2018-04-13
公開日2018-09-05
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural Mapping of Anion Inhibitors to beta-Carbonic Anhydrase psCA3 from Pseudomonas aeruginosa.
ChemMedChem, 13, 2018
6D2N
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BU of 6d2n by Molmil
Beta Carbonic anhydrase in complex with a sulfonamide anion
分子名称: Carbonic anhydrase, ZINC ION, sulfuric diamide
著者Murray, A, Aggarwal, M, Pinard, M, McKenna, R.
登録日2018-04-13
公開日2018-09-05
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural Mapping of Anion Inhibitors to beta-Carbonic Anhydrase psCA3 from Pseudomonas aeruginosa.
ChemMedChem, 13, 2018
6BBS
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BU of 6bbs by Molmil
Joint X-ray/neutron structure of 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Kovalevsky, A, Aggarwal, M, McKenna, R.
登録日2017-10-19
公開日2018-02-28
最終更新日2024-03-13
実験手法NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION
主引用文献"To Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes by Neutron Crystallography and Simulation.
Structure, 26, 2018
3ML2
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BU of 3ml2 by Molmil
Human carbonic anhydsase II in complex with an aryl sulfonamide inhibitor
分子名称: 2-(7-methoxy-2-oxo-2H-chromen-4-yl)-N-(4-sulfamoylphenyl)acetamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Avvaru, B.S, Wagner, J, Robbins, A.H, Mckenna, R.
登録日2010-04-16
公開日2011-04-20
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Coumarinyl-substituted sulfonamides strongly inhibit several human carbonic anhydrase isoforms: solution and crystallographic investigations.
Bioorg.Med.Chem., 18, 2010
6CJV
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BU of 6cjv by Molmil
Carbonic anhydrase IX-mimic in complex with sucralose
分子名称: 4-chloro-4-deoxy-alpha-D-galactopyranose-(1-2)-1,6-dichloro-1,6-dideoxy-beta-D-fructofuranose, Carbonic anhydrase 2, ZINC ION
著者Lomelino, C.L, Murray, A.B, McKenna, R.
登録日2018-02-26
公開日2018-08-08
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.547 Å)
主引用文献Sweet Binders: Carbonic Anhydrase IX in Complex with Sucralose.
ACS Med Chem Lett, 9, 2018
3MNA
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BU of 3mna by Molmil
The crystal structure of human carbonic anhydrase Ii in complex with a 1,3,5-triazine-substituted benzenesulfonamide inhibitor
分子名称: Carbonic anhydrase 2, GLYCEROL, ZINC ION, ...
著者Avvaru, B.S, Wagner, J, Robbins, A.H, Mckenna, R.
登録日2010-04-21
公開日2011-04-20
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Sulfonamides incorporating 1,3,5-triazine moieties selectively and potently inhibit carbonic anhydrase transmembrane isoforms IX, XII and XIV over cytosolic isoforms I and II: Solution and X-ray crystallographic studies.
Bioorg.Med.Chem., 19, 2011
3MMF
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BU of 3mmf by Molmil
Crystal structure of human carbonic anhydrase II in complex with a 1,3,5-triazine-substituted benzenesulfonamide inhibitor
分子名称: 4-({4-chloro-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Avvaru, B.S, Wagner, J, Robbins, A.H, Mckenna, R.
登録日2010-04-19
公開日2011-04-20
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Sulfonamides incorporating 1,3,5-triazine moieties selectively and potently inhibit carbonic anhydrase transmembrane isoforms IX, XII and XIV over cytosolic isoforms I and II: Solution and X-ray crystallographic studies.
Bioorg.Med.Chem., 19, 2011
3N0N
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BU of 3n0n by Molmil
Crystal structure of human carbonic anhydrase II in complex with a benzenesulfonamide inhibitor
分子名称: 4-{[(pentafluorophenyl)carbamoyl]amino}benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Avvaru, B.S, Wagner, J, Robbins, A.H, McKenna, R.
登録日2010-05-14
公開日2011-03-16
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.5 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
3OTZ
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Crystal structure of gamma-carbonic anhydrase W19A mutant from Metanosarcina thermophila
分子名称: Carbonic anhydrase, ZINC ION
著者Domsic, J.F, Robbins, A.H, McKenna, R.
登録日2010-09-14
公開日2011-10-26
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystal structure of gamma-carbonic anhydrase W19A mutant from Metanosarcina thermophila
To be Published
3OYQ
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BU of 3oyq by Molmil
Structure of Human Carbonic Anhydrase II complexed with 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE
分子名称: (4S)-4-methyl-N-(4-sulfamoylphenyl)hexanamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Aggarwal, M, McKenna, R.
登録日2010-09-23
公開日2011-08-10
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Anticonvulsant 4-aminobenzenesulfonamide derivatives with branched-alkylamide moieties: X-ray crystallography and inhibition studies of human carbonic anhydrase isoforms I, II, VII, and XIV.
J.Med.Chem., 54, 2011
3P58
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BU of 3p58 by Molmil
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

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件を2024-06-12に公開中

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